Structure of the clinopyroxene-type compound CaCuGe₂O₆ between 15 and 800 K

CaCuGe₂O₆ shows a strongly distorted clinopyroxene-type structure with P2₁/c symmetry at 298 K. The Cu²⁺ ion at the M1 site is coordinated by six O atoms forming an octahedron, which deviates significantly from ideal geometry. Individual M1 sites are connected via common edges to form an infinite zigzag chain parallel to the crystallographic c axis. The Ca²⁺ ion at M2 shows a sevenfold coordination. M2 sites are connected to the M1 chain via three common edges, thereby forming a metal layer within the bc plane. Besides the strong Jahn-Teller distortion of the Cu site, the structure of the title compound differs from `normal' clinopyroxenes by a distortion of alternate layers of Ge sites. While the Ge(A) site is fourfold coordinated by O atoms, forming infinite chains of corner-sharing chains parallel to the c axis, the Ge(B) site exhibits a fivefold coordination, thereby forming a true two-dimensional layer of edge-sharing GeO₅ bipyramids. Decreasing the temperature causes a magnetic phase transition at 40 K, as monitored by a broad maximum in the magnetic susceptibility and by discontinuities in the lattice parameters. Increasing the temperature causes variations in bond lengths, edge lengths and bond angles. Most prominent is the increase of one bond length of the Ge(B) site and the increase of the tetrahedral bridging angle of the Ge(A) site. At 660 K a crystallographic phase transition is observed where the symmetry changes from P2₁/c to C2/c. The transition is accompanied by large changes in the lattice parameters which are indicative of distinct topological changes of several structural building units. The high-temperature C2/c structure is similar to that of the germanate clinopyroxene CaMgGe₂O₆.

S1. Comment

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Computing details

For all compounds, data collection: Stoe X-AREA (Stoe & Cie, 1998); cell refinement: Stoe X-AREA (Stoe & Cie, 1998); data reduction: Stoe X-AREA (Stoe & Cie, 1998); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Diamond 2.0e (Berndt & Brandenburg, 1996); software used to prepare material for publication: WinGX 1.64.05 (Farrugia, 1999).

Figures

Figure 1. View of (I) (50% probability displacement ellipsoids)

(cacu_100K)

Crystal data

CaCuGe2O6	F(000) = 644
Mr = 344.8	Dx = 4.892 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6685 reflections
a = 10.1798 (12) Å	θ = 2.2–32.1°
b = 9.1869 (7) Å	µ = 18.22 mm^−1
c = 5.1978 (6) Å	T = 100 K
β = 105.614 (12)°	Cuboid, pale green
V = 468.16 (9) Å^3	0.14 × 0.13 × 0.10 mm
Z = 4

Data collection

STOE IPDS 2 diffractometer	1616 independent reflections
Plane graphite monochromator	1415 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm^-1	Rint = 0.039
rotation method scans	θmax = 32.2°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) ?	h = −15→15
Tmin = 0.097, Tmax = 0.150	k = −13→13
5815 measured reflections	l = −7→7

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0229P)^2 + 1.6631P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.025	(Δ/σ)max < 0.001
wR(F^2) = 0.056	Δρmax = 0.80 e Å^−3
S = 1.06	Δρmin = −0.91 e Å^−3
1616 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
92 parameters	Extinction coefficient: 0.0091 (6)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0.28387 (6)	0.45280 (7)	0.81060 (13)	0.00915 (12)
Cu	0.22729 (4)	0.66186 (4)	0.25667 (8)	0.00821 (9)
GeA	0.04922 (3)	0.34927 (3)	0.20904 (7)	0.00753 (9)
GeB	0.49134 (3)	0.35095 (3)	0.40437 (7)	0.00778 (9)
O1A	−0.1274 (2)	0.3619 (3)	0.1155 (5)	0.0100 (4)
O1B	0.6584 (2)	0.3197 (2)	0.3777 (5)	0.0095 (4)
O2A	0.1465 (2)	0.4888 (3)	0.3774 (5)	0.0111 (4)
O2B	0.4326 (2)	0.5225 (2)	0.2629 (5)	0.0098 (4)
O3A	0.1028 (2)	0.1936 (2)	0.4183 (5)	0.0102 (4)
O3B	0.3994 (2)	0.2514 (2)	0.5919 (5)	0.0094 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca	0.0082 (2)	0.0091 (2)	0.0098 (3)	0.00001 (19)	0.00183 (18)	0.00048 (19)
Cu	0.00767 (16)	0.00815 (16)	0.00798 (17)	−0.00054 (12)	0.00067 (12)	−0.00010 (13)
GeA	0.00645 (14)	0.00756 (14)	0.00815 (15)	−0.00009 (10)	0.00121 (10)	−0.00019 (10)
GeB	0.00704 (14)	0.00741 (14)	0.00886 (15)	−0.00010 (10)	0.00207 (10)	0.00037 (10)
O1A	0.0071 (9)	0.0116 (10)	0.0106 (10)	−0.0003 (7)	0.0011 (7)	−0.0008 (8)
O1B	0.0072 (9)	0.0097 (9)	0.0110 (10)	0.0006 (7)	0.0016 (7)	−0.0005 (8)
O2A	0.0123 (10)	0.0086 (9)	0.0108 (10)	−0.0024 (7)	0.0004 (8)	−0.0002 (8)
O2B	0.0112 (9)	0.0075 (9)	0.0104 (10)	0.0005 (7)	0.0022 (8)	0.0003 (8)
O3A	0.0115 (9)	0.0105 (9)	0.0094 (10)	0.0017 (8)	0.0041 (8)	0.0019 (8)
O3B	0.0083 (9)	0.0114 (10)	0.0092 (10)	−0.0008 (7)	0.0031 (7)	0.0005 (8)

Geometric parameters (Å, º)

Ca—O2A	2.332 (3)	GeA—Ca^viii	3.6828 (8)
Ca—O1A^i	2.432 (2)	GeB—O1B	1.767 (2)
Ca—O1B^ii	2.445 (2)	GeB—O2B	1.774 (2)
Ca—O3A^iii	2.465 (2)	GeB—O3B	1.776 (2)
Ca—O3B^iii	2.473 (2)	GeB—O3B^x	1.892 (2)
Ca—O2B^iv	2.512 (2)	GeB—O2B^ii	2.055 (2)
Ca—O3B	2.612 (2)	GeB—GeB^ii	2.9026 (7)
Ca—O2B^ii	3.021 (2)	GeB—Cu^ii	2.9335 (7)
Ca—Cu^iv	3.1804 (8)	GeB—Ca^ii	3.3334 (7)
Ca—GeB^ii	3.3334 (7)	GeB—Ca^viii	3.3694 (9)
Ca—GeB^iv	3.3694 (9)	GeB—Ca^x	3.4542 (7)
Ca—Cu	3.3790 (8)	O1A—Cu^v	1.940 (2)
Cu—O1A^v	1.940 (2)	O1A—Cu^xi	2.284 (2)
Cu—O1B^ii	1.950 (2)	O1A—Ca^i	2.432 (2)
Cu—O2A	1.969 (2)	O1B—Cu^ii	1.950 (2)
Cu—O1B^vi	2.093 (2)	O1B—Cu^xii	2.093 (2)
Cu—O1A^vii	2.284 (2)	O1B—Ca^ii	2.445 (2)
Cu—GeB^ii	2.9335 (7)	O2B—GeB^ii	2.055 (2)
Cu—Ca^viii	3.1804 (8)	O2B—Ca^viii	2.512 (2)
Cu—Ca^ix	3.5855 (8)	O2B—Ca^ii	3.021 (2)
GeA—O2A	1.710 (2)	O3A—GeA^iii	1.783 (2)
GeA—O1A	1.735 (2)	O3A—Ca^x	2.465 (2)
GeA—O3A^x	1.783 (2)	O3B—GeB^iii	1.892 (2)
GeA—O3A	1.790 (2)	O3B—Ca^x	2.473 (2)
GeA—Ca^x	3.6065 (7)
O2A—Ca—O1A^i	78.77 (8)	O1A—GeA—O3A^x	107.89 (11)
O2A—Ca—O1B^ii	68.82 (8)	O2A—GeA—O3A	104.37 (11)
O1A^i—Ca—O1B^ii	72.73 (8)	O1A—GeA—O3A	110.29 (11)
O2A—Ca—O3A^iii	90.34 (8)	O3A^x—GeA—O3A	103.05 (8)
O1A^i—Ca—O3A^iii	77.54 (8)	O2A—GeA—Ca	35.00 (8)
O1B^ii—Ca—O3A^iii	146.31 (8)	O1A—GeA—Ca	129.47 (8)
O2A—Ca—O3B^iii	138.12 (8)	O3A^x—GeA—Ca	121.60 (8)
O1A^i—Ca—O3B^iii	131.70 (8)	O3A—GeA—Ca	69.69 (8)
O1B^ii—Ca—O3B^iii	139.26 (8)	O2A—GeA—Ca^x	103.44 (8)
O3A^iii—Ca—O3B^iii	73.60 (8)	O1A—GeA—Ca^x	133.47 (8)
O2A—Ca—O2B^iv	157.05 (8)	O3A^x—GeA—Ca^x	67.20 (8)
O1A^i—Ca—O2B^iv	85.93 (8)	O3A—GeA—Ca^x	38.30 (7)
O1B^ii—Ca—O2B^iv	90.43 (8)	Ca—GeA—Ca^x	79.24 (2)
O3A^iii—Ca—O2B^iv	103.04 (8)	O2A—GeA—Ca^viii	73.75 (9)
O3B^iii—Ca—O2B^iv	64.48 (8)	O1A—GeA—Ca^viii	127.22 (8)
O2A—Ca—O3B	84.46 (8)	O3A^x—GeA—Ca^viii	35.71 (7)
O1A^i—Ca—O3B	162.91 (8)	O3A—GeA—Ca^viii	114.23 (7)
O1B^ii—Ca—O3B	104.27 (8)	Ca—GeA—Ca^viii	92.406 (18)
O3A^iii—Ca—O3B	99.45 (8)	Ca^x—GeA—Ca^viii	77.100 (19)
O3B^iii—Ca—O3B	61.41 (3)	O1B—GeB—O2B	109.65 (11)
O2B^iv—Ca—O3B	111.06 (8)	O1B—GeB—O3B	128.31 (11)
O2A—Ca—O2B^ii	102.26 (8)	O2B—GeB—O3B	121.10 (11)
O1A^i—Ca—O2B^ii	131.03 (7)	O1B—GeB—O3B^x	96.66 (10)
O1B^ii—Ca—O2B^ii	62.91 (7)	O2B—GeB—O3B^x	92.97 (10)
O3A^iii—Ca—O2B^ii	150.26 (7)	O3B—GeB—O3B^x	90.19 (7)
O3B^iii—Ca—O2B^ii	79.22 (7)	O1B—GeB—O2B^ii	90.30 (10)
O2B^iv—Ca—O2B^ii	75.14 (8)	O2B—GeB—O2B^ii	81.66 (11)
O3B—Ca—O2B^ii	55.97 (7)	O3B—GeB—O2B^ii	87.96 (10)
O2A—Ca—Cu^iv	116.04 (6)	O3B^x—GeB—O2B^ii	172.36 (9)
O1A^i—Ca—Cu^iv	37.55 (6)	O1B—GeB—GeB^ii	102.08 (8)
O1B^ii—Ca—Cu^iv	83.44 (6)	O2B—GeB—GeB^ii	44.46 (8)
O3A^iii—Ca—Cu^iv	82.57 (6)	O3B—GeB—GeB^ii	106.88 (8)
O3B^iii—Ca—Cu^iv	100.24 (6)	O3B^x—GeB—GeB^ii	137.16 (7)
O2B^iv—Ca—Cu^iv	49.13 (5)	O2B^ii—GeB—GeB^ii	37.20 (6)
O3B—Ca—Cu^iv	159.45 (6)	O1B—GeB—Cu^ii	40.15 (8)
O2B^ii—Ca—Cu^iv	114.43 (5)	O2B—GeB—Cu^ii	116.78 (8)
O2A—Ca—GeB^ii	83.51 (6)	O3B—GeB—Cu^ii	102.90 (7)
O1A^i—Ca—GeB^ii	102.27 (6)	O3B^x—GeB—Cu^ii	132.30 (7)
O1B^ii—Ca—GeB^ii	31.03 (5)	O2B^ii—GeB—Cu^ii	55.33 (6)
O3A^iii—Ca—GeB^ii	173.74 (6)	GeB^ii—GeB—Cu^ii	82.684 (16)
O3B^iii—Ca—GeB^ii	110.38 (6)	O1B—GeB—Ca^ii	45.52 (8)
O2B^iv—Ca—GeB^ii	83.15 (6)	O2B—GeB—Ca^ii	64.27 (7)
O3B—Ca—GeB^ii	78.87 (5)	O3B—GeB—Ca^ii	166.72 (8)
O2B^ii—Ca—GeB^ii	31.94 (4)	O3B^x—GeB—Ca^ii	101.92 (7)
Cu^iv—Ca—GeB^ii	101.13 (2)	O2B^ii—GeB—Ca^ii	80.72 (7)
O2A—Ca—GeB^iv	171.42 (6)	GeB^ii—GeB—Ca^ii	67.705 (16)
O1A^i—Ca—GeB^iv	108.99 (6)	Cu^ii—GeB—Ca^ii	64.889 (16)
O1B^ii—Ca—GeB^iv	116.43 (6)	O1B—GeB—Ca^viii	110.64 (8)
O3A^iii—Ca—GeB^iv	87.89 (6)	O2B—GeB—Ca^viii	46.77 (8)
O3B^iii—Ca—GeB^iv	33.54 (6)	O3B—GeB—Ca^viii	110.66 (8)
O2B^iv—Ca—GeB^iv	30.96 (5)	O3B^x—GeB—Ca^viii	46.24 (7)
O3B—Ca—GeB^iv	87.55 (5)	O2B^ii—GeB—Ca^viii	127.97 (7)
O2B^ii—Ca—GeB^iv	75.64 (5)	GeB^ii—GeB—Ca^viii	90.975 (18)
Cu^iv—Ca—GeB^iv	72.048 (17)	Cu^ii—GeB—Ca^viii	146.230 (18)
GeB^ii—Ca—GeB^iv	98.026 (19)	Ca^ii—GeB—Ca^viii	81.974 (19)
O2A—Ca—Cu	34.55 (6)	O1B—GeB—Ca^x	115.00 (8)
O1A^i—Ca—Cu	76.59 (6)	O2B—GeB—Ca^x	122.28 (8)
O1B^ii—Ca—Cu	34.66 (6)	O3B—GeB—Ca^x	43.01 (8)
O3A^iii—Ca—Cu	122.50 (6)	O3B^x—GeB—Ca^x	48.33 (7)
O3B^iii—Ca—Cu	151.62 (6)	O2B^ii—GeB—Ca^x	130.81 (7)
O2B^iv—Ca—Cu	125.03 (6)	GeB^ii—GeB—Ca^x	142.09 (2)
O3B—Ca—Cu	91.45 (6)	Cu^ii—GeB—Ca^x	120.893 (17)
O2B^ii—Ca—Cu	78.41 (5)	Ca^ii—GeB—Ca^x	146.981 (15)
Cu^iv—Ca—Cu	104.78 (2)	Ca^viii—GeB—Ca^x	83.48 (2)
GeB^ii—Ca—Cu	51.823 (15)	O1B—GeB—Ca	147.42 (8)
GeB^iv—Ca—Cu	149.25 (2)	O2B—GeB—Ca	79.70 (8)
O1A^v—Cu—O1B^ii	175.12 (9)	O3B—GeB—Ca	46.56 (8)
O1A^v—Cu—O2A	94.30 (10)	O3B^x—GeB—Ca	114.36 (7)
O1B^ii—Cu—O2A	87.15 (10)	O2B^ii—GeB—Ca	59.46 (6)
O1A^v—Cu—O1B^vi	86.26 (10)	GeB^ii—GeB—Ca	62.028 (15)
O1B^ii—Cu—O1B^vi	91.47 (9)	Cu^ii—GeB—Ca	107.412 (18)
O2A—Cu—O1B^vi	169.49 (9)	Ca^ii—GeB—Ca	129.733 (14)
O1A^v—Cu—O1A^vii	103.03 (9)	Ca^viii—GeB—Ca	98.477 (19)
O1B^ii—Cu—O1A^vii	80.92 (9)	Ca^x—GeB—Ca	81.688 (19)
O2A—Cu—O1A^vii	107.46 (9)	GeA—O1A—Cu^v	119.84 (13)
O1B^vi—Cu—O1A^vii	82.57 (9)	GeA—O1A—Cu^xi	111.93 (11)
O1A^v—Cu—GeB^ii	139.41 (7)	Cu^v—O1A—Cu^xi	92.55 (9)
O1B^ii—Cu—GeB^ii	35.74 (7)	GeA—O1A—Ca^i	132.53 (12)
O2A—Cu—GeB^ii	101.56 (7)	Cu^v—O1A—Ca^i	92.65 (9)
O1B^vi—Cu—GeB^ii	71.80 (6)	Cu^xi—O1A—Ca^i	98.93 (8)
O1A^vii—Cu—GeB^ii	107.27 (6)	GeB—O1B—Cu^ii	104.10 (12)
O1A^v—Cu—Ca^viii	49.80 (7)	GeB—O1B—Cu^xii	140.53 (13)
O1B^ii—Cu—Ca^viii	125.83 (7)	Cu^ii—O1B—Cu^xii	98.40 (10)
O2A—Cu—Ca^viii	85.29 (7)	GeB—O1B—Ca^ii	103.45 (10)
O1B^vi—Cu—Ca^viii	87.09 (7)	Cu^ii—O1B—Ca^ii	99.86 (9)
O1A^vii—Cu—Ca^viii	151.66 (6)	Cu^xii—O1B—Ca^ii	104.10 (9)
GeB^ii—Cu—Ca^viii	94.274 (19)	GeA—O2A—Cu	132.57 (14)
O1A^v—Cu—Ca	135.14 (7)	GeA—O2A—Ca	120.13 (12)
O1B^ii—Cu—Ca	45.48 (7)	Cu—O2A—Ca	103.23 (10)
O2A—Cu—Ca	42.22 (7)	GeB—O2B—GeB^ii	98.34 (11)
O1B^vi—Cu—Ca	134.07 (7)	GeB—O2B—Ca^viii	102.27 (10)
O1A^vii—Cu—Ca	101.33 (6)	GeB^ii—O2B—Ca^viii	158.05 (11)
GeB^ii—Cu—Ca	63.289 (16)	GeB—O2B—Ca^ii	83.79 (8)
Ca^viii—Cu—Ca	104.78 (2)	GeB^ii—O2B—Ca^ii	84.68 (8)
O1A^v—Cu—Ca^ix	102.66 (7)	Ca^viii—O2B—Ca^ii	104.86 (8)
O1B^ii—Cu—Ca^ix	78.28 (7)	GeA^iii—O3A—GeA	125.37 (13)
O2A—Cu—Ca^ix	147.62 (7)	GeA^iii—O3A—Ca^x	119.32 (11)
O1B^vi—Cu—Ca^ix	41.41 (6)	GeA—O3A—Ca^x	114.95 (11)
O1A^vii—Cu—Ca^ix	42.07 (6)	GeB—O3B—GeB^iii	121.02 (12)
GeB^ii—Cu—Ca^ix	83.242 (15)	GeB—O3B—Ca^x	107.66 (11)
Ca^viii—Cu—Ca^ix	126.61 (2)	GeB^iii—O3B—Ca^x	100.21 (10)
Ca—Cu—Ca^ix	120.51 (2)	GeB—O3B—Ca	103.86 (10)
O2A—GeA—O1A	120.46 (11)	GeB^iii—O3B—Ca	98.92 (10)
O2A—GeA—O3A^x	109.41 (11)	Ca^x—O3B—Ca	126.62 (9)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, −y+1/2, z+1/2; (iv) x, y, z+1; (v) −x, −y+1, −z; (vi) −x+1, y+1/2, −z+1/2; (vii) −x, y+1/2, −z+1/2; (viii) x, y, z−1; (ix) x, −y+3/2, z−1/2; (x) x, −y+1/2, z−1/2; (xi) −x, y−1/2, −z+1/2; (xii) −x+1, y−1/2, −z+1/2.

(cacu_150K)

Crystal data

CaCuGe2O6	F(000) = 644
Mr = 344.8	Dx = 4.887 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6671 reflections
a = 10.1822 (12) Å	θ = 2.2–32.1°
b = 9.1912 (7) Å	µ = 18.29 mm^−1
c = 5.1995 (6) Å	T = 150 K
β = 105.636 (12)°	Cuboid, pale green
V = 468.60 (9) Å^3	0.14 × 0.13 × 0.10 mm
Z = 4

Data collection

STOE IPDS 2 diffractometer	1626 independent reflections
Plane graphite monochromator	1416 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm^-1	Rint = 0.040
rotation method scans	θmax = 32.2°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) X-SHAPE (Stoe & Cie, 1996)	h = −15→15
Tmin = 0.097, Tmax = 0.150	k = −13→13
5820 measured reflections	l = −7→7

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0237P)^2 + 1.8196P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.027	(Δ/σ)max = 0.001
wR(F^2) = 0.061	Δρmax = 0.88 e Å^−3
S = 1.08	Δρmin = −0.90 e Å^−3
1626 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
92 parameters	Extinction coefficient: 0.0094 (6)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0.28369 (6)	0.45272 (7)	0.81034 (14)	0.00973 (13)
Cu	0.22723 (4)	0.66177 (4)	0.25661 (8)	0.00880 (10)
GeA	0.04923 (3)	0.34921 (4)	0.20908 (7)	0.00786 (9)
GeB	0.49129 (3)	0.35094 (4)	0.40383 (7)	0.00822 (9)
O1A	−0.1271 (2)	0.3617 (3)	0.1151 (5)	0.0099 (4)
O1B	0.6586 (2)	0.3198 (3)	0.3780 (5)	0.0089 (4)
O2A	0.1462 (3)	0.4887 (3)	0.3772 (5)	0.0121 (4)
O2B	0.4325 (3)	0.5225 (3)	0.2624 (5)	0.0112 (4)
O3A	0.1030 (2)	0.1940 (3)	0.4185 (5)	0.0102 (4)
O3B	0.3992 (2)	0.2511 (3)	0.5906 (5)	0.0101 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca	0.0090 (3)	0.0100 (3)	0.0095 (3)	−0.0001 (2)	0.0013 (2)	0.0005 (2)
Cu	0.00836 (17)	0.00903 (17)	0.00795 (18)	−0.00077 (13)	0.00040 (13)	−0.00003 (14)
GeA	0.00674 (15)	0.00861 (15)	0.00763 (16)	−0.00042 (10)	0.00091 (11)	−0.00036 (11)
GeB	0.00737 (15)	0.00818 (15)	0.00895 (16)	0.00010 (10)	0.00192 (11)	0.00042 (11)
O1A	0.0074 (9)	0.0117 (10)	0.0098 (11)	0.0000 (8)	0.0010 (8)	−0.0006 (8)
O1B	0.0062 (9)	0.0107 (10)	0.0095 (10)	0.0011 (7)	0.0017 (7)	0.0002 (8)
O2A	0.0122 (10)	0.0102 (10)	0.0119 (11)	−0.0024 (8)	−0.0001 (8)	−0.0010 (9)
O2B	0.0139 (10)	0.0089 (10)	0.0100 (11)	0.0006 (8)	0.0017 (8)	0.0000 (8)
O3A	0.0108 (10)	0.0106 (10)	0.0100 (11)	0.0024 (8)	0.0042 (8)	0.0020 (8)
O3B	0.0094 (10)	0.0112 (10)	0.0096 (11)	−0.0018 (8)	0.0026 (8)	0.0017 (8)

Geometric parameters (Å, º)

Ca—O2A	2.333 (3)	GeA—Ca^viii	3.6838 (8)
Ca—O1A^i	2.436 (2)	GeB—O1B	1.768 (2)
Ca—O1B^ii	2.447 (3)	GeB—O2B	1.774 (2)
Ca—O3A^iii	2.465 (2)	GeB—O3B	1.776 (2)
Ca—O3B^iii	2.468 (3)	GeB—O3B^x	1.894 (2)
Ca—O2B^iv	2.512 (3)	GeB—O2B^ii	2.060 (3)
Ca—O3B	2.617 (3)	GeB—GeB^ii	2.9059 (7)
Ca—O2B^ii	3.022 (3)	GeB—Cu^ii	2.9356 (7)
Ca—Cu^iv	3.1820 (8)	GeB—Ca^ii	3.3350 (8)
Ca—GeB^ii	3.3350 (8)	GeB—Ca^viii	3.3690 (9)
Ca—GeB^iv	3.3690 (9)	GeB—Ca^x	3.4555 (8)
Ca—Cu	3.3792 (8)	O1A—Cu^v	1.939 (3)
Cu—O1A^v	1.939 (3)	O1A—Cu^xi	2.286 (2)
Cu—O1B^ii	1.949 (2)	O1A—Ca^i	2.436 (2)
Cu—O2A	1.970 (3)	O1B—Cu^ii	1.949 (2)
Cu—O1B^vi	2.095 (2)	O1B—Cu^xii	2.095 (2)
Cu—O1A^vii	2.286 (2)	O1B—Ca^ii	2.447 (3)
Cu—GeB^ii	2.9356 (7)	O2B—GeB^ii	2.060 (3)
Cu—Ca^viii	3.1820 (8)	O2B—Ca^viii	2.512 (3)
Cu—Ca^ix	3.5885 (8)	O2B—Ca^ii	3.022 (3)
GeA—O2A	1.708 (2)	O3A—GeA^iii	1.785 (3)
GeA—O1A	1.733 (2)	O3A—Ca^x	2.465 (2)
GeA—O3A^x	1.785 (3)	O3B—GeB^iii	1.894 (2)
GeA—O3A	1.789 (2)	O3B—Ca^x	2.468 (3)
GeA—Ca^x	3.6056 (8)
O2A—Ca—O1A^i	78.83 (9)	O1A—GeA—O3A^x	107.87 (12)
O2A—Ca—O1B^ii	68.84 (8)	O2A—GeA—O3A	104.33 (12)
O1A^i—Ca—O1B^ii	72.75 (8)	O1A—GeA—O3A	110.37 (11)
O2A—Ca—O3A^iii	90.41 (9)	O3A^x—GeA—O3A	102.98 (8)
O1A^i—Ca—O3A^iii	77.64 (8)	O2A—GeA—Ca	35.05 (9)
O1B^ii—Ca—O3A^iii	146.43 (8)	O1A—GeA—Ca	129.53 (9)
O2A—Ca—O3B^iii	138.08 (9)	O3A^x—GeA—Ca	121.57 (8)
O1A^i—Ca—O3B^iii	131.73 (9)	O3A—GeA—Ca	69.61 (8)
O1B^ii—Ca—O3B^iii	139.22 (8)	O2A—GeA—Ca^x	103.55 (9)
O3A^iii—Ca—O3B^iii	73.53 (8)	O1A—GeA—Ca^x	133.41 (8)
O2A—Ca—O2B^iv	157.04 (9)	O3A^x—GeA—Ca^x	67.08 (8)
O1A^i—Ca—O2B^iv	85.88 (8)	O3A—GeA—Ca^x	38.31 (8)
O1B^ii—Ca—O2B^iv	90.40 (8)	Ca—GeA—Ca^x	79.29 (2)
O3A^iii—Ca—O2B^iv	103.02 (9)	O2A—GeA—Ca^viii	73.81 (9)
O3B^iii—Ca—O2B^iv	64.53 (8)	O1A—GeA—Ca^viii	127.13 (9)
O2A—Ca—O3B	84.39 (9)	O3A^x—GeA—Ca^viii	35.71 (8)
O1A^i—Ca—O3B	162.90 (9)	O3A—GeA—Ca^viii	114.22 (8)
O1B^ii—Ca—O3B	104.23 (8)	Ca—GeA—Ca^viii	92.455 (19)
O3A^iii—Ca—O3B	99.39 (8)	Ca^x—GeA—Ca^viii	77.11 (2)
O3B^iii—Ca—O3B	61.42 (3)	O1B—GeB—O2B	109.68 (12)
O2B^iv—Ca—O3B	111.12 (8)	O1B—GeB—O3B	128.26 (11)
O2A—Ca—O2B^ii	102.33 (8)	O2B—GeB—O3B	121.13 (12)
O1A^i—Ca—O2B^ii	130.98 (8)	O1B—GeB—O3B^x	96.79 (11)
O1B^ii—Ca—O2B^ii	62.90 (7)	O2B—GeB—O3B^x	92.87 (11)
O3A^iii—Ca—O2B^ii	150.16 (8)	O3B—GeB—O3B^x	90.14 (7)
O3B^iii—Ca—O2B^ii	79.15 (8)	O1B—GeB—O2B^ii	90.22 (11)
O2B^iv—Ca—O2B^ii	75.04 (9)	O2B—GeB—O2B^ii	81.69 (12)
O3B—Ca—O2B^ii	56.04 (7)	O3B—GeB—O2B^ii	88.04 (11)
O2A—Ca—Cu^iv	116.05 (7)	O3B^x—GeB—O2B^ii	172.29 (10)
O1A^i—Ca—Cu^iv	37.49 (6)	O1B—GeB—GeB^ii	102.02 (8)
O1B^ii—Ca—Cu^iv	83.45 (6)	O2B—GeB—GeB^ii	44.53 (8)
O3A^iii—Ca—Cu^iv	82.60 (6)	O3B—GeB—GeB^ii	106.94 (8)
O3B^iii—Ca—Cu^iv	100.29 (6)	O3B^x—GeB—GeB^ii	137.13 (8)
O2B^iv—Ca—Cu^iv	49.13 (6)	O2B^ii—GeB—GeB^ii	37.16 (7)
O3B—Ca—Cu^iv	159.52 (6)	O1B—GeB—Cu^ii	40.07 (8)
O2B^ii—Ca—Cu^iv	114.36 (5)	O2B—GeB—Cu^ii	116.76 (8)
O2A—Ca—GeB^ii	83.59 (7)	O3B—GeB—Cu^ii	102.96 (8)
O1A^i—Ca—GeB^ii	102.25 (6)	O3B^x—GeB—Cu^ii	132.40 (7)
O1B^ii—Ca—GeB^ii	31.03 (5)	O2B^ii—GeB—Cu^ii	55.30 (7)
O3A^iii—Ca—GeB^ii	173.88 (6)	GeB^ii—GeB—Cu^ii	82.609 (17)
O3B^iii—Ca—GeB^ii	110.30 (6)	O1B—GeB—Ca^ii	45.53 (8)
O2B^iv—Ca—GeB^ii	83.05 (6)	O2B—GeB—Ca^ii	64.28 (8)
O3B—Ca—GeB^ii	78.89 (6)	O3B—GeB—Ca^ii	166.78 (8)
O2B^ii—Ca—GeB^ii	31.92 (5)	O3B^x—GeB—Ca^ii	101.90 (8)
Cu^iv—Ca—GeB^ii	101.08 (2)	O2B^ii—GeB—Ca^ii	80.73 (7)
O2A—Ca—GeB^iv	171.41 (7)	GeB^ii—GeB—Ca^ii	67.724 (18)
O1A^i—Ca—GeB^iv	108.95 (6)	Cu^ii—GeB—Ca^ii	64.853 (17)
O1B^ii—Ca—GeB^iv	116.40 (6)	O1B—GeB—Ca^viii	110.79 (8)
O3A^iii—Ca—GeB^iv	87.82 (6)	O2B—GeB—Ca^viii	46.79 (8)
O3B^iii—Ca—GeB^iv	33.58 (6)	O3B—GeB—Ca^viii	110.54 (8)
O2B^iv—Ca—GeB^iv	30.97 (6)	O3B^x—GeB—Ca^viii	46.12 (7)
O3B—Ca—GeB^iv	87.61 (6)	O2B^ii—GeB—Ca^viii	128.01 (7)
O2B^ii—Ca—GeB^iv	75.56 (5)	GeB^ii—GeB—Ca^viii	91.055 (19)
Cu^iv—Ca—GeB^iv	72.049 (18)	Cu^ii—GeB—Ca^viii	146.282 (19)
GeB^ii—Ca—GeB^iv	97.94 (2)	Ca^ii—GeB—Ca^viii	82.06 (2)
O2A—Ca—Cu	34.60 (6)	O1B—GeB—Ca^x	115.08 (8)
O1A^i—Ca—Cu	76.65 (6)	O2B—GeB—Ca^x	122.29 (8)
O1B^ii—Ca—Cu	34.64 (6)	O3B—GeB—Ca^x	42.83 (8)
O3A^iii—Ca—Cu	122.63 (6)	O3B^x—GeB—Ca^x	48.46 (8)
O3B^iii—Ca—Cu	151.54 (6)	O2B^ii—GeB—Ca^x	130.70 (7)
O2B^iv—Ca—Cu	124.98 (6)	GeB^ii—GeB—Ca^x	142.03 (2)
O3B—Ca—Cu	91.38 (6)	Cu^ii—GeB—Ca^x	120.902 (18)
O2B^ii—Ca—Cu	78.42 (5)	Ca^ii—GeB—Ca^x	147.074 (16)
Cu^iv—Ca—Cu	104.79 (2)	Ca^viii—GeB—Ca^x	83.48 (2)
GeB^ii—Ca—Cu	51.848 (15)	O1B—GeB—Ca	147.30 (8)
GeB^iv—Ca—Cu	149.20 (2)	O2B—GeB—Ca	79.71 (8)
O1A^v—Cu—O1B^ii	175.22 (10)	O3B—GeB—Ca	46.64 (8)
O1A^v—Cu—O2A	94.28 (10)	O3B^x—GeB—Ca	114.36 (7)
O1B^ii—Cu—O2A	87.20 (10)	O2B^ii—GeB—Ca	59.42 (7)
O1A^v—Cu—O1B^vi	86.23 (10)	GeB^ii—GeB—Ca	61.988 (16)
O1B^ii—Cu—O1B^vi	91.50 (9)	Cu^ii—GeB—Ca	107.37 (2)
O2A—Cu—O1B^vi	169.57 (10)	Ca^ii—GeB—Ca	129.712 (15)
O1A^v—Cu—O1A^vii	102.96 (10)	Ca^viii—GeB—Ca	98.46 (2)
O1B^ii—Cu—O1A^vii	80.88 (9)	Ca^x—GeB—Ca	81.64 (2)
O2A—Cu—O1A^vii	107.36 (10)	GeA—O1A—Cu^v	120.00 (13)
O1B^vi—Cu—O1A^vii	82.62 (9)	GeA—O1A—Cu^xi	111.96 (12)
O1A^v—Cu—GeB^ii	139.54 (7)	Cu^v—O1A—Cu^xi	92.60 (9)
O1B^ii—Cu—GeB^ii	35.71 (7)	GeA—O1A—Ca^i	132.41 (13)
O2A—Cu—GeB^ii	101.61 (8)	Cu^v—O1A—Ca^i	92.63 (9)
O1B^vi—Cu—GeB^ii	71.86 (7)	Cu^xi—O1A—Ca^i	98.86 (9)
O1A^vii—Cu—GeB^ii	107.24 (6)	GeB—O1B—Cu^ii	104.22 (12)
O1A^v—Cu—Ca^viii	49.88 (7)	GeB—O1B—Cu^xii	140.42 (14)
O1B^ii—Cu—Ca^viii	125.86 (7)	Cu^ii—O1B—Cu^xii	98.45 (10)
O2A—Cu—Ca^viii	85.29 (8)	GeB—O1B—Ca^ii	103.43 (11)
O1B^vi—Cu—Ca^viii	87.10 (7)	Cu^ii—O1B—Ca^ii	99.85 (10)
O1A^vii—Cu—Ca^viii	151.69 (7)	Cu^xii—O1B—Ca^ii	104.11 (10)
GeB^ii—Cu—Ca^viii	94.33 (2)	GeA—O2A—Cu	132.62 (16)
O1A^v—Cu—Ca	135.16 (7)	GeA—O2A—Ca	120.09 (13)
O1B^ii—Cu—Ca	45.52 (7)	Cu—O2A—Ca	103.17 (10)
O2A—Cu—Ca	42.24 (8)	GeB—O2B—GeB^ii	98.31 (12)
O1B^vi—Cu—Ca	134.14 (7)	GeB—O2B—Ca^viii	102.25 (11)
O1A^vii—Cu—Ca	101.27 (7)	GeB^ii—O2B—Ca^viii	158.08 (12)
GeB^ii—Cu—Ca	63.299 (17)	GeB—O2B—Ca^ii	83.79 (9)
Ca^viii—Cu—Ca	104.79 (2)	GeB^ii—O2B—Ca^ii	84.67 (8)
O1A^v—Cu—Ca^ix	102.57 (7)	Ca^viii—O2B—Ca^ii	104.96 (9)
O1B^ii—Cu—Ca^ix	78.30 (7)	GeA^iii—O3A—GeA	125.41 (14)
O2A—Cu—Ca^ix	147.61 (8)	GeA^iii—O3A—Ca^x	119.30 (12)
O1B^vi—Cu—Ca^ix	41.40 (7)	GeA—O3A—Ca^x	114.97 (12)
O1A^vii—Cu—Ca^ix	42.12 (6)	GeB—O3B—GeB^iii	120.92 (13)
GeB^ii—Cu—Ca^ix	83.252 (16)	GeB—O3B—Ca^x	107.88 (12)
Ca^viii—Cu—Ca^ix	126.61 (2)	GeB^iii—O3B—Ca^x	100.29 (10)
Ca—Cu—Ca^ix	120.54 (2)	GeB—O3B—Ca	103.79 (10)
O2A—GeA—O1A	120.44 (12)	GeB^iii—O3B—Ca	98.74 (11)
O2A—GeA—O3A^x	109.47 (12)	Ca^x—O3B—Ca	126.63 (10)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, −y+1/2, z+1/2; (iv) x, y, z+1; (v) −x, −y+1, −z; (vi) −x+1, y+1/2, −z+1/2; (vii) −x, y+1/2, −z+1/2; (viii) x, y, z−1; (ix) x, −y+3/2, z−1/2; (x) x, −y+1/2, z−1/2; (xi) −x, y−1/2, −z+1/2; (xii) −x+1, y−1/2, −z+1/2.

(cacu_200K)

Crystal data

CaCuGe2O6	F(000) = 644
Mr = 344.8	Dx = 4.882 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6540 reflections
a = 10.1853 (12) Å	θ = 2.1–32.1°
b = 9.1959 (7) Å	µ = 18.22 mm^−1
c = 5.2013 (6) Å	T = 200 K
β = 105.649 (12)°	Cuboid, pale green
V = 469.11 (9) Å^3	0.14 × 0.13 × 0.10 mm
Z = 4

Data collection

STOE IPDS 2 diffractometer	1626 independent reflections
Plane graphite monochromator	1415 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm^-1	Rint = 0.037
rotation method scans	θmax = 32.2°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) X-SHAPE (Stoe & Cie, 1996)	h = −15→15
Tmin = 0.084, Tmax = 0.162	k = −13→13
5828 measured reflections	l = −7→7

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0163P)^2 + 1.812P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.025	(Δ/σ)max = 0.001
wR(F^2) = 0.052	Δρmax = 0.75 e Å^−3
S = 1.07	Δρmin = −0.81 e Å^−3
1626 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
92 parameters	Extinction coefficient: 0.0097 (5)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0.28359 (6)	0.45288 (7)	0.80976 (13)	0.01053 (12)
Cu	0.22728 (4)	0.66164 (4)	0.25643 (8)	0.00936 (9)
GeA	0.04919 (3)	0.34920 (4)	0.20921 (6)	0.00811 (8)
GeB	0.49121 (3)	0.35092 (4)	0.40301 (7)	0.00852 (8)
O1A	−0.1269 (2)	0.3615 (2)	0.1155 (5)	0.0102 (4)
O1B	0.6588 (2)	0.3198 (2)	0.3779 (5)	0.0092 (4)
O2A	0.1460 (2)	0.4887 (3)	0.3771 (5)	0.0131 (4)
O2B	0.4323 (2)	0.5224 (2)	0.2612 (5)	0.0112 (4)
O3A	0.1032 (2)	0.1941 (2)	0.4183 (5)	0.0108 (4)
O3B	0.3995 (2)	0.2511 (2)	0.5901 (5)	0.0100 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca	0.0102 (2)	0.0101 (2)	0.0107 (3)	−0.00004 (19)	0.00186 (19)	0.0005 (2)
Cu	0.00908 (16)	0.00932 (16)	0.00860 (17)	−0.00096 (12)	0.00050 (12)	−0.00023 (13)
GeA	0.00707 (13)	0.00836 (14)	0.00846 (15)	−0.00045 (10)	0.00133 (10)	−0.00050 (11)
GeB	0.00789 (14)	0.00788 (14)	0.00999 (15)	0.00018 (10)	0.00277 (10)	0.00073 (11)
O1A	0.0086 (9)	0.0117 (10)	0.0098 (10)	0.0005 (7)	0.0017 (7)	−0.0013 (8)
O1B	0.0070 (9)	0.0116 (9)	0.0090 (10)	0.0011 (7)	0.0023 (7)	0.0003 (8)
O2A	0.0138 (10)	0.0115 (10)	0.0116 (11)	−0.0030 (8)	−0.0006 (8)	−0.0010 (8)
O2B	0.0144 (10)	0.0084 (9)	0.0100 (10)	0.0002 (8)	0.0016 (8)	−0.0002 (8)
O3A	0.0114 (9)	0.0117 (9)	0.0106 (10)	0.0029 (8)	0.0049 (8)	0.0024 (8)
O3B	0.0098 (9)	0.0109 (9)	0.0091 (10)	−0.0013 (7)	0.0023 (7)	0.0019 (8)

Geometric parameters (Å, º)

Ca—O2A	2.332 (3)	GeA—Ca^viii	3.6881 (8)
Ca—O1A^i	2.438 (2)	GeB—O1B	1.770 (2)
Ca—O1B^ii	2.444 (2)	GeB—O2B	1.775 (2)
Ca—O3A^iii	2.466 (2)	GeB—O3B	1.776 (2)
Ca—O3B^iii	2.472 (2)	GeB—O3B^x	1.892 (2)
Ca—O2B^iv	2.510 (2)	GeB—O2B^ii	2.069 (2)
Ca—O3B	2.621 (2)	GeB—GeB^ii	2.9104 (7)
Ca—O2B^ii	3.023 (2)	GeB—Cu^ii	2.9381 (7)
Ca—Cu^iv	3.1828 (8)	GeB—Ca^ii	3.3332 (8)
Ca—GeB^ii	3.3332 (7)	GeB—Ca^viii	3.3692 (9)
Ca—GeB^iv	3.3692 (9)	GeB—Ca^x	3.4581 (7)
Ca—Cu	3.3774 (8)	O1A—Cu^v	1.941 (2)
Cu—O1A^v	1.941 (2)	O1A—Cu^xi	2.288 (2)
Cu—O1B^ii	1.950 (2)	O1A—Ca^i	2.438 (2)
Cu—O2A	1.972 (2)	O1B—Cu^ii	1.950 (2)
Cu—O1B^vi	2.095 (2)	O1B—Cu^xii	2.095 (2)
Cu—O1A^vii	2.288 (2)	O1B—Ca^ii	2.444 (2)
Cu—GeB^ii	2.9381 (7)	O2B—GeB^ii	2.069 (2)
Cu—Ca^viii	3.1828 (8)	O2B—Ca^viii	2.510 (2)
Cu—Ca^ix	3.5897 (8)	O2B—Ca^ii	3.023 (2)
GeA—O2A	1.708 (2)	O3A—GeA^iii	1.789 (2)
GeA—O1A	1.731 (2)	O3A—Ca^x	2.466 (2)
GeA—O3A	1.788 (2)	O3B—GeB^iii	1.892 (2)
GeA—O3A^x	1.789 (2)	O3B—Ca^x	2.472 (2)
GeA—Ca^x	3.6078 (7)
O2A—Ca—O1A^i	78.80 (8)	O1A—GeA—O3A	110.41 (11)
O2A—Ca—O1B^ii	68.91 (8)	O2A—GeA—O3A^x	109.45 (11)
O1A^i—Ca—O1B^ii	72.72 (8)	O1A—GeA—O3A^x	107.95 (11)
O2A—Ca—O3A^iii	90.42 (8)	O3A—GeA—O3A^x	102.87 (8)
O1A^i—Ca—O3A^iii	77.70 (8)	O2A—GeA—Ca	35.06 (8)
O1B^ii—Ca—O3A^iii	146.51 (8)	O1A—GeA—Ca	129.54 (8)
O2A—Ca—O3B^iii	138.06 (8)	O3A—GeA—Ca	69.64 (8)
O1A^i—Ca—O3B^iii	131.76 (8)	O3A^x—GeA—Ca	121.49 (7)
O1B^ii—Ca—O3B^iii	139.17 (8)	O2A—GeA—Ca^x	103.67 (8)
O3A^iii—Ca—O3B^iii	73.49 (8)	O1A—GeA—Ca^x	133.33 (8)
O2A—Ca—O2B^iv	157.09 (8)	O3A—GeA—Ca^x	38.25 (7)
O1A^i—Ca—O2B^iv	85.89 (8)	O3A^x—GeA—Ca^x	66.98 (8)
O1B^ii—Ca—O2B^iv	90.38 (8)	Ca—GeA—Ca^x	79.38 (2)
O3A^iii—Ca—O2B^iv	102.96 (8)	O2A—GeA—Ca^viii	73.84 (9)
O3B^iii—Ca—O2B^iv	64.51 (8)	O1A—GeA—Ca^viii	127.13 (8)
O2A—Ca—O3B	84.47 (8)	O3A—GeA—Ca^viii	114.16 (7)
O1A^i—Ca—O3B	162.96 (8)	O3A^x—GeA—Ca^viii	35.66 (7)
O1B^ii—Ca—O3B	104.28 (7)	Ca—GeA—Ca^viii	92.452 (18)
O3A^iii—Ca—O3B	99.37 (8)	Ca^x—GeA—Ca^viii	77.121 (19)
O3B^iii—Ca—O3B	61.34 (3)	O1B—GeB—O2B	109.73 (11)
O2B^iv—Ca—O3B	111.05 (8)	O1B—GeB—O3B	128.13 (10)
O2A—Ca—O2B^ii	102.56 (8)	O2B—GeB—O3B	121.19 (11)
O1A^i—Ca—O2B^ii	131.00 (7)	O1B—GeB—O3B^x	96.82 (10)
O1B^ii—Ca—O2B^ii	63.01 (7)	O2B—GeB—O3B^x	92.86 (10)
O3A^iii—Ca—O2B^ii	150.02 (7)	O3B—GeB—O3B^x	90.24 (7)
O3B^iii—Ca—O2B^ii	78.97 (7)	O1B—GeB—O2B^ii	90.12 (10)
O2B^iv—Ca—O2B^ii	74.88 (8)	O2B—GeB—O2B^ii	81.87 (11)
O3B—Ca—O2B^ii	56.05 (7)	O3B—GeB—O2B^ii	87.86 (10)
O2A—Ca—Cu^iv	116.07 (7)	O3B^x—GeB—O2B^ii	172.41 (9)
O1A^i—Ca—Cu^iv	37.53 (6)	O1B—GeB—GeB^ii	101.97 (8)
O1B^ii—Ca—Cu^iv	83.43 (6)	O2B—GeB—GeB^ii	44.73 (8)
O3A^iii—Ca—Cu^iv	82.61 (6)	O3B—GeB—GeB^ii	106.81 (8)
O3B^iii—Ca—Cu^iv	100.28 (6)	O3B^x—GeB—GeB^ii	137.31 (7)
O2B^iv—Ca—Cu^iv	49.11 (5)	O2B^ii—GeB—GeB^ii	37.15 (6)
O3B—Ca—Cu^iv	159.43 (6)	O1B—GeB—Cu^ii	40.04 (7)
O2B^ii—Ca—Cu^iv	114.25 (5)	O2B—GeB—Cu^ii	116.81 (8)
O2A—Ca—GeB^ii	83.76 (6)	O3B—GeB—Cu^ii	102.80 (7)
O1A^i—Ca—GeB^ii	102.28 (6)	O3B^x—GeB—Cu^ii	132.39 (7)
O1B^ii—Ca—GeB^ii	31.11 (5)	O2B^ii—GeB—Cu^ii	55.18 (6)
O3A^iii—Ca—GeB^ii	174.05 (6)	GeB^ii—GeB—Cu^ii	82.486 (16)
O3B^iii—Ca—GeB^ii	110.17 (6)	O1B—GeB—Ca^ii	45.51 (7)
O2B^iv—Ca—GeB^ii	82.95 (6)	O2B—GeB—Ca^ii	64.35 (8)
O3B—Ca—GeB^ii	78.90 (5)	O3B—GeB—Ca^ii	166.58 (8)
O2B^ii—Ca—GeB^ii	31.96 (4)	O3B^x—GeB—Ca^ii	101.96 (7)
Cu^iv—Ca—GeB^ii	101.04 (2)	O2B^ii—GeB—Ca^ii	80.75 (7)
O2A—Ca—GeB^iv	171.38 (6)	GeB^ii—GeB—Ca^ii	67.770 (17)
O1A^i—Ca—GeB^iv	108.96 (6)	Cu^ii—GeB—Ca^ii	64.812 (16)
O1B^ii—Ca—GeB^iv	116.40 (6)	O1B—GeB—Ca^viii	110.91 (8)
O3A^iii—Ca—GeB^iv	87.72 (6)	O2B—GeB—Ca^viii	46.69 (8)
O3B^iii—Ca—GeB^iv	33.56 (5)	O3B—GeB—Ca^viii	110.65 (7)
O2B^iv—Ca—GeB^iv	30.98 (5)	O3B^x—GeB—Ca^viii	46.21 (7)
O3B—Ca—GeB^iv	87.54 (5)	O2B^ii—GeB—Ca^viii	128.08 (7)
O2B^ii—Ca—GeB^iv	75.39 (5)	GeB^ii—GeB—Ca^viii	91.149 (18)
Cu^iv—Ca—GeB^iv	72.033 (18)	Cu^ii—GeB—Ca^viii	146.351 (18)
GeB^ii—Ca—GeB^iv	97.85 (2)	Ca^ii—GeB—Ca^viii	82.15 (2)
O2A—Ca—Cu	34.66 (6)	O1B—GeB—Ca^x	115.12 (8)
O1A^i—Ca—Cu	76.70 (6)	O2B—GeB—Ca^x	122.27 (8)
O1B^ii—Ca—Cu	34.67 (5)	O3B—GeB—Ca^x	42.86 (8)
O3A^iii—Ca—Cu	122.74 (6)	O3B^x—GeB—Ca^x	48.51 (7)
O3B^iii—Ca—Cu	151.45 (6)	O2B^ii—GeB—Ca^x	130.56 (7)
O2B^iv—Ca—Cu	125.00 (6)	GeB^ii—GeB—Ca^x	141.98 (2)
O3B—Ca—Cu	91.37 (5)	Cu^ii—GeB—Ca^x	120.877 (17)
O2B^ii—Ca—Cu	78.54 (5)	Ca^ii—GeB—Ca^x	147.166 (15)
Cu^iv—Ca—Cu	104.87 (2)	Ca^viii—GeB—Ca^x	83.53 (2)
GeB^ii—Ca—Cu	51.925 (15)	O1B—GeB—Ca	147.16 (8)
GeB^iv—Ca—Cu	149.20 (2)	O2B—GeB—Ca	79.71 (8)
O1A^v—Cu—O1B^ii	175.42 (9)	O3B—GeB—Ca	46.68 (8)
O1A^v—Cu—O2A	94.31 (10)	O3B^x—GeB—Ca	114.46 (7)
O1B^ii—Cu—O2A	87.16 (10)	O2B^ii—GeB—Ca	59.35 (7)
O1A^v—Cu—O1B^vi	86.22 (9)	GeB^ii—GeB—Ca	61.874 (15)
O1B^ii—Cu—O1B^vi	91.56 (8)	Cu^ii—GeB—Ca	107.258 (19)
O2A—Cu—O1B^vi	169.78 (10)	Ca^ii—GeB—Ca	129.643 (14)
O1A^v—Cu—O1A^vii	102.81 (9)	Ca^viii—GeB—Ca	98.442 (19)
O1B^ii—Cu—O1A^vii	80.85 (9)	Ca^x—GeB—Ca	81.65 (2)
O2A—Cu—O1A^vii	107.22 (9)	GeA—O1A—Cu^v	120.05 (12)
O1B^vi—Cu—O1A^vii	82.55 (9)	GeA—O1A—Cu^xi	112.08 (11)
O1A^v—Cu—GeB^ii	139.71 (7)	Cu^v—O1A—Cu^xi	92.60 (9)
O1B^ii—Cu—GeB^ii	35.73 (6)	GeA—O1A—Ca^i	132.39 (12)
O2A—Cu—GeB^ii	101.65 (7)	Cu^v—O1A—Ca^i	92.53 (9)
O1B^vi—Cu—GeB^ii	71.95 (6)	Cu^xi—O1A—Ca^i	98.79 (8)
O1A^vii—Cu—GeB^ii	107.23 (6)	GeB—O1B—Cu^ii	104.22 (11)
O1A^v—Cu—Ca^viii	49.94 (7)	GeB—O1B—Cu^xii	140.24 (13)
O1B^ii—Cu—Ca^viii	126.00 (7)	Cu^ii—O1B—Cu^xii	98.55 (9)
O2A—Cu—Ca^viii	85.40 (8)	GeB—O1B—Ca^ii	103.39 (10)
O1B^vi—Cu—Ca^viii	87.16 (6)	Cu^ii—O1B—Ca^ii	99.85 (9)
O1A^vii—Cu—Ca^viii	151.60 (6)	Cu^xii—O1B—Ca^ii	104.27 (9)
GeB^ii—Cu—Ca^viii	94.455 (19)	GeA—O2A—Cu	132.63 (15)
O1A^v—Cu—Ca	135.22 (7)	GeA—O2A—Ca	120.06 (12)
O1B^ii—Cu—Ca	45.48 (7)	Cu—O2A—Ca	103.09 (10)
O2A—Cu—Ca	42.26 (7)	GeB—O2B—GeB^ii	98.13 (11)
O1B^vi—Cu—Ca	134.18 (6)	GeB—O2B—Ca^viii	102.33 (10)
O1A^vii—Cu—Ca	101.25 (6)	GeB^ii—O2B—Ca^viii	158.14 (11)
GeB^ii—Cu—Ca	63.263 (17)	GeB—O2B—Ca^ii	83.69 (8)
Ca^viii—Cu—Ca	104.87 (2)	GeB^ii—O2B—Ca^ii	84.59 (8)
O1A^v—Cu—Ca^ix	102.45 (7)	Ca^viii—O2B—Ca^ii	105.12 (8)
O1B^ii—Cu—Ca^ix	78.33 (7)	GeA—O3A—GeA^iii	125.28 (13)
O2A—Cu—Ca^ix	147.53 (8)	GeA—O3A—Ca^x	115.08 (11)
O1B^vi—Cu—Ca^ix	41.29 (6)	GeA^iii—O3A—Ca^x	119.33 (11)
O1A^vii—Cu—Ca^ix	42.17 (6)	GeB—O3B—GeB^iii	121.11 (12)
GeB^ii—Cu—Ca^ix	83.259 (15)	GeB—O3B—Ca^x	107.88 (11)
Ca^viii—Cu—Ca^ix	126.55 (2)	GeB^iii—O3B—Ca^x	100.23 (10)
Ca—Cu—Ca^ix	120.57 (2)	GeB—O3B—Ca	103.78 (10)
O2A—GeA—O1A	120.40 (11)	GeB^iii—O3B—Ca	98.75 (10)
O2A—GeA—O3A	104.37 (11)	Ca^x—O3B—Ca	126.51 (9)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, −y+1/2, z+1/2; (iv) x, y, z+1; (v) −x, −y+1, −z; (vi) −x+1, y+1/2, −z+1/2; (vii) −x, y+1/2, −z+1/2; (viii) x, y, z−1; (ix) x, −y+3/2, z−1/2; (x) x, −y+1/2, z−1/2; (xi) −x, y−1/2, −z+1/2; (xii) −x+1, y−1/2, −z+1/2.

(cacu_250)

Crystal data

CaCuGe2O6	F(000) = 644
Mr = 344.8	Dx = 4.876 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6528 reflections
a = 10.1893 (12) Å	θ = 2.2–32.1°
b = 9.1996 (7) Å	µ = 18.25 mm^−1
c = 5.2043 (6) Å	T = 250 K
β = 105.669 (12)°	Cuboid, pale green
V = 469.71 (9) Å^3	0.14 × 0.13 × 0.10 mm
Z = 4

Data collection

STOE IPDS 2 diffractometer	1631 independent reflections
Plane graphite monochromator	1404 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm^-1	Rint = 0.040
rotation method scans	θmax = 32.2°, θmin = 2.1°
Absorption correction: empirical (using intensity measurements) X-SHAPE (Stoe & Cie, 1996)	h = −15→15
Tmin = 0.097, Tmax = 0.150	k = −13→13
5849 measured reflections	l = −7→7

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0243P)^2 + 1.1408P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.025	(Δ/σ)max < 0.001
wR(F^2) = 0.055	Δρmax = 0.74 e Å^−3
S = 1.03	Δρmin = −0.70 e Å^−3
1631 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
92 parameters	Extinction coefficient: 0.0109 (6)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0.28332 (6)	0.45266 (7)	0.80927 (13)	0.01214 (12)
Cu	0.22741 (4)	0.66155 (4)	0.25644 (8)	0.01089 (9)
GeA	0.04914 (3)	0.34920 (3)	0.20930 (6)	0.00942 (8)
GeB	0.49119 (3)	0.35087 (3)	0.40209 (7)	0.00990 (8)
O1A	−0.1271 (2)	0.3615 (2)	0.1151 (5)	0.0115 (4)
O1B	0.6585 (2)	0.3200 (2)	0.3784 (5)	0.0107 (4)
O2A	0.1458 (2)	0.4889 (3)	0.3767 (5)	0.0148 (4)
O2B	0.4321 (2)	0.5219 (2)	0.2614 (5)	0.0134 (4)
O3A	0.1031 (2)	0.1940 (2)	0.4197 (5)	0.0126 (4)
O3B	0.3997 (2)	0.2512 (2)	0.5899 (5)	0.0118 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca	0.0118 (2)	0.0119 (2)	0.0121 (3)	0.00016 (19)	0.00206 (18)	0.0008 (2)
Cu	0.01064 (16)	0.01099 (16)	0.00968 (16)	−0.00111 (12)	0.00041 (12)	0.00016 (13)
GeA	0.00807 (13)	0.00995 (14)	0.00957 (15)	−0.00047 (10)	0.00123 (10)	−0.00044 (10)
GeB	0.00895 (13)	0.00955 (14)	0.01139 (15)	0.00016 (10)	0.00309 (10)	0.00079 (10)
O1A	0.0092 (8)	0.0131 (10)	0.0110 (10)	0.0000 (7)	0.0008 (7)	−0.0009 (7)
O1B	0.0082 (8)	0.0120 (9)	0.0114 (9)	0.0007 (7)	0.0017 (7)	0.0004 (8)
O2A	0.0151 (10)	0.0134 (10)	0.0132 (10)	−0.0045 (8)	−0.0011 (8)	−0.0007 (8)
O2B	0.0177 (10)	0.0103 (9)	0.0116 (10)	0.0013 (8)	0.0029 (8)	0.0001 (8)
O3A	0.0126 (9)	0.0130 (9)	0.0126 (10)	0.0032 (7)	0.0042 (7)	0.0027 (8)
O3B	0.0104 (9)	0.0137 (9)	0.0113 (10)	−0.0021 (7)	0.0028 (7)	0.0016 (8)

Geometric parameters (Å, º)

Ca—O2A	2.332 (2)	GeA—Ca^x	3.6063 (7)
Ca—O1A^i	2.439 (2)	GeB—O1B	1.765 (2)
Ca—O1B^ii	2.448 (2)	GeB—O2B	1.771 (2)
Ca—O3A^iii	2.468 (2)	GeB—O3B	1.777 (2)
Ca—O3B^iii	2.474 (2)	GeB—O3B^x	1.890 (2)
Ca—O2B^iv	2.513 (2)	GeB—O2B^ii	2.075 (2)
Ca—O3B	2.623 (2)	GeB—GeB^ii	2.9156 (7)
Ca—O2B^ii	3.029 (2)	GeB—Cu^ii	2.9394 (7)
Ca—Cu^iv	3.1858 (8)	GeB—Ca^ii	3.3347 (7)
Ca—GeB^ii	3.3347 (7)	GeB—Ca^viii	3.3693 (8)
Ca—GeB^iv	3.3693 (8)	GeB—Ca^x	3.4590 (7)
Ca—Cu	3.3778 (8)	O1A—Cu^v	1.939 (2)
Cu—O1A^v	1.939 (2)	O1A—Cu^xi	2.290 (2)
Cu—O1B^ii	1.949 (2)	O1A—Ca^i	2.439 (2)
Cu—O2A	1.971 (2)	O1B—Cu^ii	1.949 (2)
Cu—O1B^vi	2.100 (2)	O1B—Cu^xii	2.100 (2)
Cu—O1A^vii	2.290 (2)	O1B—Ca^ii	2.448 (2)
Cu—GeB^ii	2.9394 (6)	O2B—GeB^ii	2.075 (2)
Cu—Ca^viii	3.1858 (8)	O2B—Ca^viii	2.513 (2)
Cu—Ca^ix	3.5933 (8)	O2B—Ca^ii	3.029 (2)
GeA—O2A	1.708 (2)	O3A—GeA^iii	1.783 (2)
GeA—O1A	1.733 (2)	O3A—Ca^x	2.468 (2)
GeA—O3A^x	1.783 (2)	O3B—GeB^iii	1.890 (2)
GeA—O3A	1.793 (2)	O3B—Ca^x	2.474 (2)
O2A—Ca—O1A^i	78.90 (8)	Ca—Cu—Ca^ix	120.66 (2)
O2A—Ca—O1B^ii	68.88 (8)	O2A—GeA—O1A	120.40 (11)
O1A^i—Ca—O1B^ii	72.80 (7)	O2A—GeA—O3A^x	109.37 (11)
O2A—Ca—O3A^iii	90.71 (8)	O1A—GeA—O3A^x	107.95 (11)
O1A^i—Ca—O3A^iii	77.69 (8)	O2A—GeA—O3A	104.38 (11)
O1B^ii—Ca—O3A^iii	146.67 (8)	O1A—GeA—O3A	110.37 (10)
O2A—Ca—O3B^iii	138.21 (8)	O3A^x—GeA—O3A	103.00 (7)
O1A^i—Ca—O3B^iii	131.75 (8)	O2A—GeA—Ca	35.18 (8)
O1B^ii—Ca—O3B^iii	138.93 (8)	O1A—GeA—Ca	129.60 (8)
O3A^iii—Ca—O3B^iii	73.53 (8)	O3A^x—GeA—Ca	121.43 (7)
O2A—Ca—O2B^iv	157.05 (8)	O3A—GeA—Ca	69.51 (8)
O1A^i—Ca—O2B^iv	85.76 (8)	O2A—GeA—Ca^x	103.76 (8)
O1B^ii—Ca—O2B^iv	90.41 (8)	O1A—GeA—Ca^x	133.30 (7)
O3A^iii—Ca—O2B^iv	102.66 (8)	O3A^x—GeA—Ca^x	66.87 (8)
O3B^iii—Ca—O2B^iv	64.38 (8)	O3A—GeA—Ca^x	38.45 (7)
O2A—Ca—O3B	84.57 (8)	Ca—GeA—Ca^x	79.41 (2)
O1A^i—Ca—O3B	163.18 (8)	O1B—GeB—O2B	109.94 (11)
O1B^ii—Ca—O3B	104.09 (7)	O1B—GeB—O3B	127.96 (10)
O3A^iii—Ca—O3B	99.63 (7)	O2B—GeB—O3B	121.06 (11)
O3B^iii—Ca—O3B	61.32 (3)	O1B—GeB—O3B^x	96.96 (10)
O2B^iv—Ca—O3B	110.94 (8)	O2B—GeB—O3B^x	93.00 (10)
O2A—Ca—O2B^ii	102.52 (8)	O3B—GeB—O3B^x	90.37 (7)
O1A^i—Ca—O2B^ii	130.78 (7)	O1B—GeB—O2B^ii	89.94 (10)
O1B^ii—Ca—O2B^ii	62.78 (7)	O2B—GeB—O2B^ii	81.73 (11)
O3A^iii—Ca—O2B^ii	150.14 (7)	O3B—GeB—O2B^ii	87.76 (10)
O3B^iii—Ca—O2B^ii	78.93 (7)	O3B^x—GeB—O2B^ii	172.45 (9)
O2B^iv—Ca—O2B^ii	74.87 (8)	O1B—GeB—GeB^ii	101.92 (7)
O3B—Ca—O2B^ii	56.03 (7)	O2B—GeB—GeB^ii	44.78 (8)
O2A—Ca—Cu^iv	116.08 (7)	O3B—GeB—GeB^ii	106.59 (8)
O1A^i—Ca—Cu^iv	37.45 (5)	O3B^x—GeB—GeB^ii	137.52 (7)
O1B^ii—Ca—Cu^iv	83.48 (6)	O2B^ii—GeB—GeB^ii	36.95 (6)
O3A^iii—Ca—Cu^iv	82.45 (6)	O1B—GeB—Cu^ii	39.93 (7)
O3B^iii—Ca—Cu^iv	100.24 (6)	O2B—GeB—Cu^ii	116.84 (8)
O2B^iv—Ca—Cu^iv	49.06 (5)	O3B—GeB—Cu^ii	102.61 (7)
O3B—Ca—Cu^iv	159.31 (6)	O3B^x—GeB—Cu^ii	132.41 (7)
O2B^ii—Ca—Cu^iv	114.09 (5)	O2B^ii—GeB—Cu^ii	55.13 (6)
O2A—Ca—GeB^ii	83.79 (6)	GeB^ii—GeB—Cu^ii	82.377 (15)
O1A^i—Ca—GeB^ii	102.18 (6)	O1B—GeB—Ca^ii	45.56 (7)
O1B^ii—Ca—GeB^ii	30.98 (5)	O2B—GeB—Ca^ii	64.51 (8)
O3A^iii—Ca—GeB^ii	174.39 (6)	O3B—GeB—Ca^ii	166.33 (8)
O3B^iii—Ca—GeB^ii	110.01 (6)	O3B^x—GeB—Ca^ii	102.08 (7)
O2B^iv—Ca—GeB^ii	82.89 (6)	O2B^ii—GeB—Ca^ii	80.61 (7)
O3B—Ca—GeB^ii	78.84 (5)	GeB^ii—GeB—Ca^ii	67.813 (16)
O2B^ii—Ca—GeB^ii	31.86 (4)	Cu^ii—GeB—Ca^ii	64.787 (16)
Cu^iv—Ca—GeB^ii	100.90 (2)	O1B—GeB—Ca^viii	111.16 (8)
O2A—Ca—GeB^iv	171.46 (6)	O2B—GeB—Ca^viii	46.77 (8)
O1A^i—Ca—GeB^iv	108.86 (6)	O3B—GeB—Ca^viii	110.72 (7)
O1B^ii—Ca—GeB^iv	116.28 (6)	O3B^x—GeB—Ca^viii	46.27 (7)
O3A^iii—Ca—GeB^iv	87.60 (6)	O2B^ii—GeB—Ca^viii	128.04 (7)
O3B^iii—Ca—GeB^iv	33.51 (5)	GeB^ii—GeB—Ca^viii	91.297 (18)
O2B^iv—Ca—GeB^iv	30.90 (5)	Cu^ii—GeB—Ca^viii	146.485 (18)
O3B—Ca—GeB^iv	87.47 (5)	Ca^ii—GeB—Ca^viii	82.302 (19)
O2B^ii—Ca—GeB^iv	75.35 (5)	O1B—GeB—Ca^x	115.26 (7)
Cu^iv—Ca—GeB^iv	71.998 (17)	O2B—GeB—Ca^x	122.19 (8)
GeB^ii—Ca—GeB^iv	97.698 (19)	O3B—GeB—Ca^x	42.92 (8)
O2A—Ca—Cu	34.63 (6)	O3B^x—GeB—Ca^x	48.53 (7)
O1A^i—Ca—Cu	76.78 (6)	O2B^ii—GeB—Ca^x	130.53 (7)
O1B^ii—Ca—Cu	34.65 (5)	GeB^ii—GeB—Ca^x	141.825 (19)
O3A^iii—Ca—Cu	122.98 (6)	Cu^ii—GeB—Ca^x	120.903 (16)
O3B^iii—Ca—Cu	151.36 (6)	Ca^ii—GeB—Ca^x	147.344 (15)
O2B^iv—Ca—Cu	125.01 (6)	Ca^viii—GeB—Ca^x	83.49 (2)
O3B—Ca—Cu	91.34 (5)	O1B—GeB—Ca	146.95 (8)
O2B^ii—Ca—Cu	78.43 (5)	O2B—GeB—Ca	79.57 (8)
Cu^iv—Ca—Cu	104.88 (2)	O3B—GeB—Ca	46.60 (8)
GeB^ii—Ca—Cu	51.935 (15)	O3B^x—GeB—Ca	114.49 (7)
GeB^iv—Ca—Cu	149.07 (2)	O2B^ii—GeB—Ca	59.36 (7)
O1A^v—Cu—O1B^ii	175.32 (9)	GeB^ii—GeB—Ca	61.791 (15)
O1A^v—Cu—O2A	94.29 (10)	Cu^ii—GeB—Ca	107.159 (18)
O1B^ii—Cu—O2A	87.27 (9)	Ca^ii—GeB—Ca	129.605 (14)
O1A^v—Cu—O1B^vi	86.14 (9)	Ca^viii—GeB—Ca	98.413 (19)
O1B^ii—Cu—O1B^vi	91.55 (8)	Ca^x—GeB—Ca	81.538 (19)
O2A—Cu—O1B^vi	169.85 (9)	GeA—O1A—Cu^v	120.10 (12)
O1A^v—Cu—O1A^vii	102.85 (9)	GeA—O1A—Cu^xi	112.03 (11)
O1B^ii—Cu—O1A^vii	80.85 (9)	Cu^v—O1A—Cu^xi	92.69 (9)
O2A—Cu—O1A^vii	107.15 (9)	GeA—O1A—Ca^i	132.19 (12)
O1B^vi—Cu—O1A^vii	82.58 (8)	Cu^v—O1A—Ca^i	92.67 (9)
O1A^v—Cu—GeB^ii	139.80 (6)	Cu^xi—O1A—Ca^i	98.86 (8)
O1B^ii—Cu—GeB^ii	35.54 (6)	GeB—O1B—Cu^ii	104.53 (11)
O2A—Cu—GeB^ii	101.71 (7)	GeB—O1B—Cu^xii	140.12 (12)
O1B^vi—Cu—GeB^ii	72.02 (6)	Cu^ii—O1B—Cu^xii	98.52 (9)
O1A^vii—Cu—GeB^ii	107.10 (6)	GeB—O1B—Ca^ii	103.46 (10)
O1A^v—Cu—Ca^viii	49.88 (7)	Cu^ii—O1B—Ca^ii	99.76 (9)
O1B^ii—Cu—Ca^viii	125.99 (7)	Cu^xii—O1B—Ca^ii	104.13 (9)
O2A—Cu—Ca^viii	85.41 (8)	GeA—O2A—Cu	132.76 (14)
O1B^vi—Cu—Ca^viii	87.14 (6)	GeA—O2A—Ca	119.86 (12)
O1A^vii—Cu—Ca^viii	151.61 (6)	Cu—O2A—Ca	103.12 (10)
GeB^ii—Cu—Ca^viii	94.618 (19)	GeB—O2B—GeB^ii	98.27 (11)
O1A^v—Cu—Ca	135.19 (7)	GeB—O2B—Ca^viii	102.33 (10)
O1B^ii—Cu—Ca	45.58 (7)	GeB^ii—O2B—Ca^viii	158.05 (11)
O2A—Cu—Ca	42.25 (7)	GeB—O2B—Ca^ii	83.63 (8)
O1B^vi—Cu—Ca	134.29 (6)	GeB^ii—O2B—Ca^ii	84.51 (8)
O1A^vii—Cu—Ca	101.20 (6)	Ca^viii—O2B—Ca^ii	105.13 (8)
GeB^ii—Cu—Ca	63.278 (16)	GeA^iii—O3A—GeA	125.45 (13)
Ca^viii—Cu—Ca	104.88 (2)	GeA^iii—O3A—Ca^x	119.57 (11)
O1A^v—Cu—Ca^ix	102.36 (7)	GeA—O3A—Ca^x	114.70 (11)
O1B^ii—Cu—Ca^ix	78.39 (7)	GeB—O3B—GeB^iii	121.29 (12)
O2A—Cu—Ca^ix	147.48 (8)	GeB—O3B—Ca^x	107.80 (11)
O1B^vi—Cu—Ca^ix	41.35 (6)	GeB^iii—O3B—Ca^x	100.22 (9)
O1A^vii—Cu—Ca^ix	42.12 (6)	GeB—O3B—Ca	103.92 (10)
GeB^ii—Cu—Ca^ix	83.311 (15)	GeB^iii—O3B—Ca	98.78 (10)
Ca^viii—Cu—Ca^ix	126.56 (2)	Ca^x—O3B—Ca	126.27 (9)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, −y+1/2, z+1/2; (iv) x, y, z+1; (v) −x, −y+1, −z; (vi) −x+1, y+1/2, −z+1/2; (vii) −x, y+1/2, −z+1/2; (viii) x, y, z−1; (ix) x, −y+3/2, z−1/2; (x) x, −y+1/2, z−1/2; (xi) −x, y−1/2, −z+1/2; (xii) −x+1, y−1/2, −z+1/2.

(cacu_298K)

Crystal data

CaCuGe2O6	F(000) = 644
Mr = 344.8	Dx = 4.869 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 6631 reflections
a = 10.1930 (12) Å	θ = 2.2–32.1°
b = 9.2039 (7) Å	µ = 18.22 mm^−1
c = 5.2078 (6) Å	T = 298 K
β = 105.688 (12)°	Cuboid, pale green
V = 470.37 (9) Å^3	0.14 × 0.13 × 0.10 mm
Z = 4

Data collection

STOE IPDS 2 diffractometer	1622 independent reflections
Plane graphite monochromator	1438 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm^-1	Rint = 0.038
rotation method scans	θmax = 32.2°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) X-SHAPE (Stoe & Cie, 1996)	h = −15→15
Tmin = 0.093, Tmax = 0.158	k = −13→13
5565 measured reflections	l = −7→7

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0237P)^2 + 1.7862P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.030	(Δ/σ)max < 0.001
wR(F^2) = 0.063	Δρmax = 0.85 e Å^−3
S = 1.1	Δρmin = −0.85 e Å^−3
1622 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
92 parameters	Extinction coefficient: 0.0108 (6)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0.28320 (7)	0.45269 (8)	0.80882 (15)	0.01293 (14)
Cu	0.22733 (4)	0.66143 (5)	0.25622 (9)	0.01126 (11)
GeA	0.04917 (3)	0.34917 (4)	0.20951 (7)	0.00973 (10)
GeB	0.49106 (4)	0.35081 (4)	0.40114 (8)	0.01033 (10)
O1A	−0.1270 (3)	0.3615 (3)	0.1151 (5)	0.0125 (5)
O1B	0.6584 (2)	0.3200 (3)	0.3790 (5)	0.0116 (4)
O2A	0.1460 (3)	0.4890 (3)	0.3758 (6)	0.0152 (5)
O2B	0.4321 (3)	0.5221 (3)	0.2614 (6)	0.0141 (5)
O3A	0.1030 (3)	0.1946 (3)	0.4203 (5)	0.0125 (5)
O3B	0.3998 (3)	0.2513 (3)	0.5885 (5)	0.0123 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca	0.0125 (3)	0.0131 (3)	0.0125 (3)	0.0001 (2)	0.0020 (2)	0.0008 (2)
Cu	0.01125 (18)	0.01171 (19)	0.00932 (19)	−0.00110 (14)	0.00019 (14)	−0.00010 (15)
GeA	0.00842 (16)	0.01059 (16)	0.00942 (17)	−0.00051 (11)	0.00113 (12)	−0.00034 (12)
GeB	0.00952 (16)	0.01012 (16)	0.01160 (18)	0.00040 (12)	0.00328 (12)	0.00108 (12)
O1A	0.0103 (10)	0.0151 (12)	0.0106 (11)	0.0005 (9)	0.0004 (8)	−0.0015 (9)
O1B	0.0090 (10)	0.0131 (11)	0.0121 (11)	0.0005 (8)	0.0017 (8)	−0.0009 (9)
O2A	0.0161 (12)	0.0126 (11)	0.0139 (12)	−0.0053 (9)	−0.0012 (9)	−0.0017 (10)
O2B	0.0189 (12)	0.0108 (11)	0.0120 (12)	0.0007 (9)	0.0031 (9)	0.0002 (9)
O3A	0.0131 (11)	0.0139 (11)	0.0114 (11)	0.0035 (9)	0.0052 (9)	0.0038 (9)
O3B	0.0117 (11)	0.0147 (11)	0.0102 (12)	−0.0025 (9)	0.0024 (9)	0.0012 (9)

Geometric parameters (Å, º)

Ca—O2A	2.334 (3)	GeA—Ca^x	3.6069 (8)
Ca—O1A^i	2.441 (3)	GeB—O1B	1.764 (2)
Ca—O1B^ii	2.450 (3)	GeB—O2B	1.772 (3)
Ca—O3B^iii	2.474 (3)	GeB—O3B	1.774 (3)
Ca—O3A^iii	2.475 (3)	GeB—O3B^x	1.892 (3)
Ca—O2B^iv	2.517 (3)	GeB—O2B^ii	2.080 (3)
Ca—O3B	2.627 (3)	GeB—GeB^ii	2.9212 (8)
Ca—O2B^ii	3.031 (3)	GeB—Cu^ii	2.9439 (7)
Ca—Cu^iv	3.1877 (9)	GeB—Ca^ii	3.3349 (8)
Ca—GeB^ii	3.3349 (8)	GeB—Ca^viii	3.3688 (10)
Ca—GeB^iv	3.3688 (10)	GeB—Ca^x	3.4602 (8)
Ca—Cu	3.3780 (9)	O1A—Cu^v	1.939 (3)
Cu—O1A^v	1.939 (3)	O1A—Cu^xi	2.293 (3)
Cu—O1B^ii	1.949 (3)	O1A—Ca^i	2.441 (3)
Cu—O2A	1.968 (3)	O1B—Cu^ii	1.949 (3)
Cu—O1B^vi	2.104 (3)	O1B—Cu^xii	2.104 (3)
Cu—O1A^vii	2.293 (3)	O1B—Ca^ii	2.450 (3)
Cu—GeB^ii	2.9439 (7)	O2B—GeB^ii	2.080 (3)
Cu—Ca^viii	3.1877 (9)	O2B—Ca^viii	2.517 (3)
Cu—Ca^ix	3.5956 (9)	O2B—Ca^ii	3.031 (3)
GeA—O2A	1.708 (3)	O3A—GeA^iii	1.783 (3)
GeA—O1A	1.733 (3)	O3A—Ca^x	2.475 (3)
GeA—O3A^x	1.783 (3)	O3B—GeB^iii	1.892 (3)
GeA—O3A	1.790 (3)	O3B—Ca^x	2.474 (3)
O2A—Ca—O1A^i	79.04 (10)	Ca—Cu—Ca^ix	120.67 (3)
O2A—Ca—O1B^ii	68.82 (9)	O2A—GeA—O1A	120.45 (13)
O1A^i—Ca—O1B^ii	72.91 (9)	O2A—GeA—O3A^x	109.31 (13)
O2A—Ca—O3B^iii	138.09 (10)	O1A—GeA—O3A^x	107.89 (13)
O1A^i—Ca—O3B^iii	131.80 (10)	O2A—GeA—O3A	104.40 (13)
O1B^ii—Ca—O3B^iii	138.87 (9)	O1A—GeA—O3A	110.40 (12)
O2A—Ca—O3A^iii	90.93 (10)	O3A^x—GeA—O3A	103.02 (9)
O1A^i—Ca—O3A^iii	77.73 (9)	O2A—GeA—Ca	35.30 (10)
O1B^ii—Ca—O3A^iii	146.84 (9)	O1A—GeA—Ca	129.62 (9)
O3B^iii—Ca—O3A^iii	73.44 (9)	O3A^x—GeA—Ca	121.48 (9)
O2A—Ca—O2B^iv	157.03 (10)	O3A—GeA—Ca	69.42 (9)
O1A^i—Ca—O2B^iv	85.68 (9)	O2A—GeA—Ca^x	103.80 (10)
O1B^ii—Ca—O2B^iv	90.40 (9)	O1A—GeA—Ca^x	133.30 (9)
O3B^iii—Ca—O2B^iv	64.50 (9)	O3A^x—GeA—Ca^x	66.70 (9)
O3A^iii—Ca—O2B^iv	102.54 (9)	O3A—GeA—Ca^x	38.62 (8)
O2A—Ca—O3B	84.41 (9)	Ca—GeA—Ca^x	79.48 (2)
O1A^i—Ca—O3B	163.17 (9)	O1B—GeB—O2B	110.06 (13)
O1B^ii—Ca—O3B	103.93 (9)	O1B—GeB—O3B	127.84 (12)
O3B^iii—Ca—O3B	61.30 (4)	O2B—GeB—O3B	120.99 (13)
O3A^iii—Ca—O3B	99.68 (9)	O1B—GeB—O3B^x	97.07 (12)
O2B^iv—Ca—O3B	111.03 (9)	O2B—GeB—O3B^x	93.18 (12)
O2A—Ca—O2B^ii	102.45 (9)	O3B—GeB—O3B^x	90.45 (8)
O1A^i—Ca—O2B^ii	130.85 (8)	O1B—GeB—O2B^ii	89.75 (12)
O1B^ii—Ca—O2B^ii	62.78 (8)	O2B—GeB—O2B^ii	81.66 (13)
O3B^iii—Ca—O2B^ii	78.81 (8)	O3B—GeB—O2B^ii	87.67 (12)
O3A^iii—Ca—O2B^ii	149.98 (8)	O3B^x—GeB—O2B^ii	172.57 (11)
O2B^iv—Ca—O2B^ii	74.88 (9)	O1B—GeB—GeB^ii	101.82 (9)
O3B—Ca—O2B^ii	55.96 (8)	O2B—GeB—GeB^ii	44.78 (9)
O2A—Ca—Cu^iv	116.18 (8)	O3B—GeB—GeB^ii	106.46 (9)
O1A^i—Ca—Cu^iv	37.42 (6)	O3B^x—GeB—GeB^ii	137.69 (8)
O1B^ii—Ca—Cu^iv	83.56 (7)	O2B^ii—GeB—GeB^ii	36.89 (7)
O3B^iii—Ca—Cu^iv	100.34 (7)	O1B—GeB—Cu^ii	39.79 (9)
O3A^iii—Ca—Cu^iv	82.42 (6)	O2B—GeB—Cu^ii	116.74 (9)
O2B^iv—Ca—Cu^iv	49.00 (6)	O3B—GeB—Cu^ii	102.55 (9)
O3B—Ca—Cu^iv	159.35 (7)	O3B^x—GeB—Cu^ii	132.42 (8)
O2B^ii—Ca—Cu^iv	114.10 (6)	O2B^ii—GeB—Cu^ii	55.01 (8)
O2A—Ca—GeB^ii	83.79 (7)	GeB^ii—GeB—Cu^ii	82.222 (18)
O1A^i—Ca—GeB^ii	102.21 (7)	O1B—GeB—Ca^ii	45.60 (9)
O1B^ii—Ca—GeB^ii	30.96 (6)	O2B—GeB—Ca^ii	64.56 (9)
O3B^iii—Ca—GeB^ii	109.90 (7)	O3B—GeB—Ca^ii	166.23 (9)
O3A^iii—Ca—GeB^ii	174.62 (7)	O3B^x—GeB—Ca^ii	102.10 (8)
O2B^iv—Ca—GeB^ii	82.80 (7)	O2B^ii—GeB—Ca^ii	80.58 (8)
O3B—Ca—GeB^ii	78.80 (6)	GeB^ii—GeB—Ca^ii	67.850 (19)
O2B^ii—Ca—GeB^ii	31.87 (5)	Cu^ii—GeB—Ca^ii	64.747 (18)
Cu^iv—Ca—GeB^ii	100.85 (2)	O1B—GeB—Ca^viii	111.39 (9)
O2A—Ca—GeB^iv	171.39 (8)	O2B—GeB—Ca^viii	46.91 (9)
O1A^i—Ca—GeB^iv	108.83 (7)	O3B—GeB—Ca^viii	110.71 (9)
O1B^ii—Ca—GeB^iv	116.28 (7)	O3B^x—GeB—Ca^viii	46.31 (8)
O3B^iii—Ca—GeB^iv	33.57 (6)	O2B^ii—GeB—Ca^viii	128.11 (8)
O3A^iii—Ca—GeB^iv	87.46 (7)	GeB^ii—GeB—Ca^viii	91.43 (2)
O2B^iv—Ca—GeB^iv	30.95 (6)	Cu^ii—GeB—Ca^viii	146.56 (2)
O3B—Ca—GeB^iv	87.52 (6)	Ca^ii—GeB—Ca^viii	82.40 (2)
O2B^ii—Ca—GeB^iv	75.29 (6)	O1B—GeB—Ca^x	115.34 (9)
Cu^iv—Ca—GeB^iv	72.00 (2)	O2B—GeB—Ca^x	122.29 (9)
GeB^ii—Ca—GeB^iv	97.60 (2)	O3B—GeB—Ca^x	42.88 (9)
O2A—Ca—Cu	34.56 (7)	O3B^x—GeB—Ca^x	48.65 (8)
O1A^i—Ca—Cu	76.87 (7)	O2B^ii—GeB—Ca^x	130.39 (8)
O1B^ii—Ca—Cu	34.66 (6)	GeB^ii—GeB—Ca^x	141.76 (2)
O3B^iii—Ca—Cu	151.22 (7)	Cu^ii—GeB—Ca^x	120.889 (19)
O3A^iii—Ca—Cu	123.13 (7)	Ca^ii—GeB—Ca^x	147.470 (17)
O2B^iv—Ca—Cu	125.00 (7)	Ca^viii—GeB—Ca^x	83.55 (2)
O3B—Ca—Cu	91.21 (6)	O1B—GeB—Ca	146.69 (9)
O2B^ii—Ca—Cu	78.46 (6)	O2B—GeB—Ca	79.47 (9)
Cu^iv—Ca—Cu	104.93 (2)	O3B—GeB—Ca	46.59 (9)
GeB^ii—Ca—Cu	52.017 (17)	O3B^x—GeB—Ca	114.62 (8)
GeB^iv—Ca—Cu	149.07 (3)	O2B^ii—GeB—Ca	59.31 (8)
O1A^v—Cu—O1B^ii	175.31 (11)	GeB^ii—GeB—Ca	61.689 (18)
O1A^v—Cu—O2A	94.24 (11)	Cu^ii—GeB—Ca	107.03 (2)
O1B^ii—Cu—O2A	87.36 (11)	Ca^ii—GeB—Ca	129.539 (16)
O1A^v—Cu—O1B^vi	86.12 (11)	Ca^viii—GeB—Ca	98.42 (2)
O1B^ii—Cu—O1B^vi	91.52 (10)	Ca^x—GeB—Ca	81.52 (2)
O2A—Cu—O1B^vi	169.76 (11)	GeA—O1A—Cu^v	120.17 (15)
O1A^v—Cu—O1A^vii	102.85 (11)	GeA—O1A—Cu^xi	111.98 (13)
O1B^ii—Cu—O1A^vii	80.84 (10)	Cu^v—O1A—Cu^xi	92.71 (10)
O2A—Cu—O1A^vii	107.22 (11)	GeA—O1A—Ca^i	132.18 (14)
O1B^vi—Cu—O1A^vii	82.62 (10)	Cu^v—O1A—Ca^i	92.69 (10)
O1A^v—Cu—GeB^ii	139.92 (8)	Cu^xi—O1A—Ca^i	98.81 (10)
O1B^ii—Cu—GeB^ii	35.40 (7)	GeB—O1B—Cu^ii	104.81 (13)
O2A—Cu—GeB^ii	101.68 (8)	GeB—O1B—Cu^xii	140.01 (15)
O1B^vi—Cu—GeB^ii	72.07 (7)	Cu^ii—O1B—Cu^xii	98.52 (11)
O1A^vii—Cu—GeB^ii	107.00 (7)	GeB—O1B—Ca^ii	103.45 (12)
O1A^v—Cu—Ca^viii	49.89 (8)	Cu^ii—O1B—Ca^ii	99.72 (11)
O1B^ii—Cu—Ca^viii	125.99 (8)	Cu^xii—O1B—Ca^ii	104.05 (11)
O2A—Cu—Ca^viii	85.35 (9)	GeA—O2A—Cu	133.02 (17)
O1B^vi—Cu—Ca^viii	87.08 (8)	GeA—O2A—Ca	119.68 (14)
O1A^vii—Cu—Ca^viii	151.60 (7)	Cu—O2A—Ca	103.15 (11)
GeB^ii—Cu—Ca^viii	94.72 (2)	GeB—O2B—GeB^ii	98.34 (13)
O1A^v—Cu—Ca	135.19 (8)	GeB—O2B—Ca^viii	102.14 (12)
O1B^ii—Cu—Ca	45.63 (8)	GeB^ii—O2B—Ca^viii	158.17 (13)
O2A—Cu—Ca	42.28 (8)	GeB—O2B—Ca^ii	83.56 (10)
O1B^vi—Cu—Ca	134.32 (8)	GeB^ii—O2B—Ca^ii	84.53 (9)
O1A^vii—Cu—Ca	101.16 (7)	Ca^viii—O2B—Ca^ii	105.12 (9)
GeB^ii—Cu—Ca	63.237 (18)	GeA^iii—O3A—GeA	125.75 (15)
Ca^viii—Cu—Ca	104.93 (2)	GeA^iii—O3A—Ca^x	119.47 (12)
O1A^v—Cu—Ca^ix	102.33 (8)	GeA—O3A—Ca^x	114.54 (12)
O1B^ii—Cu—Ca^ix	78.38 (8)	GeB—O3B—GeB^iii	121.37 (14)
O2A—Cu—Ca^ix	147.57 (9)	GeB—O3B—Ca^x	107.93 (13)
O1B^vi—Cu—Ca^ix	41.37 (7)	GeB^iii—O3B—Ca^x	100.12 (11)
O1A^vii—Cu—Ca^ix	42.13 (7)	GeB—O3B—Ca	104.03 (12)
GeB^ii—Cu—Ca^ix	83.295 (17)	GeB^iii—O3B—Ca	98.62 (11)
Ca^viii—Cu—Ca^ix	126.52 (3)	Ca^x—O3B—Ca	126.19 (11)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, −y+1/2, z+1/2; (iv) x, y, z+1; (v) −x, −y+1, −z; (vi) −x+1, y+1/2, −z+1/2; (vii) −x, y+1/2, −z+1/2; (viii) x, y, z−1; (ix) x, −y+3/2, z−1/2; (x) x, −y+1/2, z−1/2; (xi) −x, y−1/2, −z+1/2; (xii) −x+1, y−1/2, −z+1/2.

(cacu_328K)

Crystal data

CaCuGe2O6	F(000) = 644
Mr = 344.8	Dx = 4.864 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2724 reflections
a = 10.1944 (12) Å	θ = 2.1–27.7°
b = 9.2078 (7) Å	µ = 18.20 mm^−1
c = 5.2103 (6) Å	T = 328 K
β = 105.699 (12)°	Cuboid, pale green
V = 470.84 (9) Å^3	0.14 × 0.13 × 0.10 mm
Z = 4

Data collection

STOE IPDS 1 diffractometer	1018 independent reflections
Plane graphite monochromator	827 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm^-1	Rint = 0.038
rotation method scans	θmax = 27.8°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) X-SHAPE (Stoe & Cie, 1996)	h = −13→13
Tmin = 0.091, Tmax = 0.161	k = −11→12
3509 measured reflections	l = −6→6

Refinement

Refinement on F^2	5 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0261P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.035	(Δ/σ)max < 0.001
wR(F^2) = 0.064	Δρmax = 0.88 e Å^−3
S = 1.16	Δρmin = −0.90 e Å^−3
1018 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
92 parameters	Extinction coefficient: 0.0079 (6)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0.28283 (13)	0.45246 (14)	0.8085 (3)	0.0082 (3)
Cu	0.22765 (8)	0.66139 (8)	0.25626 (15)	0.0067 (2)
GeA	0.04901 (6)	0.34920 (7)	0.20955 (13)	0.00466 (18)
GeB	0.49099 (6)	0.35070 (7)	0.40044 (14)	0.00576 (18)
O1A	−0.1266 (4)	0.3613 (3)	0.1153 (9)	0.0097 (10)
O1B	0.6584 (4)	0.3200 (5)	0.3790 (4)	0.0061 (9)
O2A	0.1456 (5)	0.4892 (5)	0.3766 (11)	0.0115 (11)
O2B	0.4321 (3)	0.5219 (4)	0.2611 (10)	0.0093 (10)
O3A	0.1034 (4)	0.1948 (3)	0.4211 (6)	0.0081 (10)
O3B	0.4003 (5)	0.2521 (5)	0.5894 (10)	0.0087 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca	0.0095 (6)	0.0080 (5)	0.0071 (7)	0.0007 (5)	0.0019 (5)	0.0014 (5)
Cu	0.0078 (3)	0.0066 (3)	0.0045 (4)	−0.0017 (3)	−0.0002 (3)	−0.0002 (3)
GeA	0.0041 (3)	0.0053 (3)	0.0038 (3)	−0.0004 (2)	0.0000 (2)	−0.0002 (2)
GeB	0.0057 (3)	0.0047 (3)	0.0075 (3)	0.0006 (2)	0.0028 (2)	0.0013 (3)
O1A	0.007 (2)	0.013 (2)	0.008 (2)	0.0010 (18)	0.0009 (18)	−0.0035 (19)
O1B	0.007 (2)	0.006 (2)	0.005 (2)	0.0009 (15)	0.0021 (18)	0.0006 (16)
O2A	0.018 (2)	0.007 (2)	0.008 (3)	−0.0070 (17)	0.000 (2)	−0.0010 (18)
O2B	0.017 (2)	0.004 (2)	0.006 (2)	0.0013 (17)	0.002 (2)	−0.0006 (17)
O3A	0.009 (2)	0.011 (2)	0.005 (2)	0.0022 (16)	0.004 (2)	0.0017 (17)
O3B	0.010 (2)	0.011 (2)	0.007 (2)	−0.0032 (17)	0.0043 (19)	0.0007 (18)

Geometric parameters (Å, º)

Ca—O2A	2.331 (5)	GeA—Ca^x	3.6052 (15)
Ca—O1A^i	2.445 (5)	GeB—O1B	1.763 (5)
Ca—O1B^ii	2.453 (5)	GeB—O2B	1.771 (4)
Ca—O3A^iii	2.472 (3)	GeB—O3B	1.773 (5)
Ca—O3B^iii	2.485 (5)	GeB—O3B^x	1.888 (5)
Ca—O2B^iv	2.519 (5)	GeB—O2B^ii	2.086 (5)
Ca—O3B	2.623 (5)	GeB—GeB^ii	2.9269 (14)
Ca—O2B^ii	3.034 (3)	GeB—Cu^ii	2.9432 (10)
Ca—Cu^iv	3.1892 (17)	GeB—Ca^ii	3.3384 (16)
Ca—GeB^ii	3.3384 (16)	GeB—Ca^viii	3.3693 (16)
Ca—GeB^iv	3.3693 (16)	GeB—Ca^x	3.4605 (15)
Ca—Cu	3.3794 (16)	O1A—Cu^v	1.943 (5)
Cu—O1A^v	1.943 (5)	O1A—Cu^xi	2.2958 (10)
Cu—O1B^ii	1.9481 (11)	O1A—Ca^i	2.445 (5)
Cu—O2A	1.973 (5)	O1B—Cu^ii	1.9481 (11)
Cu—O1B^vi	2.103 (5)	O1B—Cu^xii	2.103 (5)
Cu—O1A^vii	2.2958 (10)	O1B—Ca^ii	2.453 (5)
Cu—GeB^ii	2.9432 (10)	O2B—GeB^ii	2.086 (5)
Cu—Ca^viii	3.1892 (17)	O2B—Ca^viii	2.519 (5)
Cu—Ca^ix	3.5986 (15)	O2B—Ca^ii	3.034 (3)
GeA—O2A	1.710 (5)	O3A—GeA^iii	1.7838 (19)
GeA—O1A	1.727 (4)	O3A—Ca^x	2.472 (3)
GeA—O3A^x	1.7838 (19)	O3B—GeB^iii	1.888 (5)
GeA—O3A	1.7920 (18)	O3B—Ca^x	2.485 (5)
O2A—Ca—O1A^i	78.93 (17)	Ca—Cu—Ca^ix	120.76 (5)
O2A—Ca—O1B^ii	68.84 (12)	O2A—GeA—O1A	120.4 (2)
O1A^i—Ca—O1B^ii	72.88 (12)	O2A—GeA—O3A^x	109.4 (2)
O2A—Ca—O3A^iii	91.11 (16)	O1A—GeA—O3A^x	108.0 (2)
O1A^i—Ca—O3A^iii	77.87 (10)	O2A—GeA—O3A	104.2 (2)
O1B^ii—Ca—O3A^iii	147.05 (15)	O1A—GeA—O3A	110.52 (14)
O2A—Ca—O3B^iii	138.27 (17)	O3A^x—GeA—O3A	102.88 (11)
O1A^i—Ca—O3B^iii	131.84 (16)	O2A—GeA—Ca	35.28 (17)
O1B^ii—Ca—O3B^iii	138.70 (15)	O1A—GeA—Ca	129.66 (17)
O3A^iii—Ca—O3B^iii	73.37 (16)	O3A^x—GeA—Ca	121.33 (12)
O2A—Ca—O2B^iv	156.93 (16)	O3A—GeA—Ca	69.21 (14)
O1A^i—Ca—O2B^iv	85.70 (12)	O2A—GeA—Ca^x	103.91 (17)
O1B^ii—Ca—O2B^iv	90.31 (12)	O1A—GeA—Ca^x	133.22 (11)
O3A^iii—Ca—O2B^iv	102.44 (14)	O3A^x—GeA—Ca^x	66.49 (15)
O3B^iii—Ca—O2B^iv	64.41 (15)	O3A—GeA—Ca^x	38.60 (9)
O2A—Ca—O3B	84.67 (17)	Ca—GeA—Ca^x	79.50 (4)
O1A^i—Ca—O3B	163.37 (16)	O1B—GeB—O2B	110.08 (18)
O1B^ii—Ca—O3B	103.77 (16)	O1B—GeB—O3B	127.8 (2)
O3A^iii—Ca—O3B	99.88 (13)	O2B—GeB—O3B	120.90 (19)
O3B^iii—Ca—O3B	61.27 (7)	O1B—GeB—O3B^x	97.07 (17)
O2B^iv—Ca—O3B	110.77 (12)	O2B—GeB—O3B^x	93.5 (2)
O2A—Ca—O2B^ii	102.55 (18)	O3B—GeB—O3B^x	90.68 (14)
O1A^i—Ca—O2B^ii	130.70 (10)	O1B—GeB—O2B^ii	89.70 (10)
O1B^ii—Ca—O2B^ii	62.68 (13)	O2B—GeB—O2B^ii	81.6 (2)
O3A^iii—Ca—O2B^ii	149.93 (13)	O3B—GeB—O2B^ii	87.2 (2)
O3B^iii—Ca—O2B^ii	78.76 (15)	O3B^x—GeB—O2B^ii	172.72 (15)
O2B^iv—Ca—O2B^ii	74.73 (15)	O1B—GeB—GeB^ii	101.77 (13)
O3B—Ca—O2B^ii	55.80 (13)	O2B—GeB—GeB^ii	44.84 (16)
O2A—Ca—Cu^iv	116.13 (14)	O3B—GeB—GeB^ii	106.04 (17)
O1A^i—Ca—Cu^iv	37.48 (11)	O3B^x—GeB—GeB^ii	138.09 (15)
O1B^ii—Ca—Cu^iv	83.49 (10)	O2B^ii—GeB—GeB^ii	36.77 (11)
O3A^iii—Ca—Cu^iv	82.48 (6)	O1B—GeB—Cu^ii	39.78 (6)
O3B^iii—Ca—Cu^iv	100.28 (13)	O2B—GeB—Cu^ii	116.70 (13)
O2B^iv—Ca—Cu^iv	48.96 (4)	O3B—GeB—Cu^ii	102.25 (15)
O3B—Ca—Cu^iv	159.11 (12)	O3B^x—GeB—Cu^ii	132.30 (15)
O2B^ii—Ca—Cu^iv	113.88 (9)	O2B^ii—GeB—Cu^ii	54.97 (4)
O2A—Ca—GeB^ii	83.88 (13)	GeB^ii—GeB—Cu^ii	82.11 (3)
O1A^i—Ca—GeB^ii	102.12 (6)	O1B—GeB—Ca^ii	45.61 (14)
O1B^ii—Ca—GeB^ii	30.90 (11)	O2B—GeB—Ca^ii	64.57 (11)
O3A^iii—Ca—GeB^ii	174.88 (10)	O3B—GeB—Ca^ii	165.80 (16)
O3B^iii—Ca—GeB^ii	109.78 (13)	O3B^x—GeB—Ca^ii	102.33 (17)
O2B^iv—Ca—GeB^ii	82.64 (11)	O2B^ii—GeB—Ca^ii	80.54 (13)
O3B—Ca—GeB^ii	78.65 (11)	GeB^ii—GeB—Ca^ii	67.85 (4)
O2B^ii—Ca—GeB^ii	31.82 (8)	Cu^ii—GeB—Ca^ii	64.74 (3)
Cu^iv—Ca—GeB^ii	100.67 (4)	O1B—GeB—Ca^viii	111.55 (9)
O2A—Ca—GeB^iv	171.51 (13)	O2B—GeB—Ca^viii	46.96 (15)
O1A^i—Ca—GeB^iv	108.85 (12)	O3B—GeB—Ca^viii	110.91 (15)
O1B^ii—Ca—GeB^iv	116.16 (6)	O3B^x—GeB—Ca^viii	46.61 (15)
O3A^iii—Ca—GeB^iv	87.33 (10)	O2B^ii—GeB—Ca^viii	128.09 (10)
O3B^iii—Ca—GeB^iv	33.52 (11)	GeB^ii—GeB—Ca^viii	91.53 (4)
O2B^iv—Ca—GeB^iv	30.93 (9)	Cu^ii—GeB—Ca^viii	146.69 (4)
O3B—Ca—GeB^iv	87.37 (11)	Ca^ii—GeB—Ca^viii	82.53 (4)
O2B^ii—Ca—GeB^iv	75.20 (10)	O1B—GeB—Ca^x	115.46 (14)
Cu^iv—Ca—GeB^iv	71.95 (4)	O2B—GeB—Ca^x	122.28 (13)
GeB^ii—Ca—GeB^iv	97.47 (4)	O3B—GeB—Ca^x	43.21 (16)
O2A—Ca—Cu	34.63 (12)	O3B^x—GeB—Ca^x	48.49 (16)
O1A^i—Ca—Cu	76.90 (9)	O2B^ii—GeB—Ca^x	130.30 (14)
O1B^ii—Ca—Cu	34.63 (4)	GeB^ii—GeB—Ca^x	141.64 (4)
O3A^iii—Ca—Cu	123.44 (11)	Cu^ii—GeB—Ca^x	120.93 (3)
O3B^iii—Ca—Cu	151.13 (14)	Ca^ii—GeB—Ca^x	147.63 (3)
O2B^iv—Ca—Cu	124.88 (12)	Ca^viii—GeB—Ca^x	83.50 (4)
O3B—Ca—Cu	91.17 (12)	O1B—GeB—Ca	146.58 (7)
O2B^ii—Ca—Cu	78.35 (10)	O2B—GeB—Ca	79.48 (13)
Cu^iv—Ca—Cu	104.94 (4)	O3B—GeB—Ca	46.29 (16)
GeB^ii—Ca—Cu	51.96 (3)	O3B^x—GeB—Ca	114.65 (16)
GeB^iv—Ca—Cu	148.90 (5)	O2B^ii—GeB—Ca	59.26 (9)
O1A^v—Cu—O1B^ii	175.59 (19)	GeB^ii—GeB—Ca	61.65 (3)
O1A^v—Cu—O2A	94.25 (15)	Cu^ii—GeB—Ca	106.93 (4)
O1B^ii—Cu—O2A	87.3 (2)	Ca^ii—GeB—Ca	129.50 (3)
O1A^v—Cu—O1B^vi	86.15 (6)	Ca^viii—GeB—Ca	98.38 (4)
O1B^ii—Cu—O1B^vi	91.62 (13)	Ca^x—GeB—Ca	81.42 (4)
O2A—Cu—O1B^vi	170.1 (2)	GeA—O1A—Cu^v	120.4 (2)
O1A^v—Cu—O1A^vii	102.59 (18)	GeA—O1A—Cu^xi	112.19 (17)
O1B^ii—Cu—O1A^vii	80.87 (18)	Cu^v—O1A—Cu^xi	92.60 (13)
O2A—Cu—O1A^vii	106.8 (2)	GeA—O1A—Ca^i	132.1 (2)
O1B^vi—Cu—O1A^vii	82.70 (18)	Cu^v—O1A—Ca^i	92.54 (17)
O1A^v—Cu—GeB^ii	140.21 (13)	Cu^xi—O1A—Ca^i	98.72 (14)
O1B^ii—Cu—GeB^ii	35.39 (14)	GeB—O1B—Cu^ii	104.83 (19)
O2A—Cu—GeB^ii	101.75 (14)	GeB—O1B—Cu^xii	139.9 (2)
O1B^vi—Cu—GeB^ii	72.19 (6)	Cu^ii—O1B—Cu^xii	98.65 (16)
O1A^vii—Cu—GeB^ii	107.07 (11)	GeB—O1B—Ca^ii	103.48 (18)
O1A^v—Cu—Ca^viii	49.98 (14)	Cu^ii—O1B—Ca^ii	99.67 (16)
O1B^ii—Cu—Ca^viii	126.16 (14)	Cu^xii—O1B—Ca^ii	104.07 (19)
O2A—Cu—Ca^viii	85.49 (16)	GeA—O2A—Cu	132.8 (3)
O1B^vi—Cu—Ca^viii	87.19 (12)	GeA—O2A—Ca	119.6 (2)
O1A^vii—Cu—Ca^viii	151.50 (13)	Cu—O2A—Ca	103.2 (2)
GeB^ii—Cu—Ca^viii	94.93 (4)	GeB—O2B—GeB^ii	98.4 (2)
O1A^v—Cu—Ca	135.11 (7)	GeB—O2B—Ca^viii	102.11 (19)
O1B^ii—Cu—Ca	45.70 (13)	GeB^ii—O2B—Ca^viii	158.10 (13)
O2A—Cu—Ca	42.18 (14)	GeB—O2B—Ca^ii	83.62 (7)
O1B^vi—Cu—Ca	134.51 (5)	GeB^ii—O2B—Ca^ii	84.50 (12)
O1A^vii—Cu—Ca	101.11 (13)	Ca^viii—O2B—Ca^ii	105.27 (15)
GeB^ii—Cu—Ca	63.30 (3)	GeA^iii—O3A—GeA	125.70 (16)
Ca^viii—Cu—Ca	104.94 (4)	GeA^iii—O3A—Ca^x	119.60 (11)
O1A^v—Cu—Ca^ix	102.22 (9)	GeA—O3A—Ca^x	114.51 (10)
O1B^ii—Cu—Ca^ix	78.44 (13)	GeB—O3B—GeB^iii	121.7 (3)
O2A—Cu—Ca^ix	147.29 (17)	GeB—O3B—Ca^x	107.5 (2)
O1B^vi—Cu—Ca^ix	41.40 (13)	GeB^iii—O3B—Ca^x	99.9 (2)
O1A^vii—Cu—Ca^ix	42.18 (12)	GeB—O3B—Ca	104.5 (2)
GeB^ii—Cu—Ca^ix	83.38 (3)	GeB^iii—O3B—Ca	98.9 (2)
Ca^viii—Cu—Ca^ix	126.61 (5)	Ca^x—O3B—Ca	125.8 (2)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, −y+1/2, z+1/2; (iv) x, y, z+1; (v) −x, −y+1, −z; (vi) −x+1, y+1/2, −z+1/2; (vii) −x, y+1/2, −z+1/2; (viii) x, y, z−1; (ix) x, −y+3/2, z−1/2; (x) x, −y+1/2, z−1/2; (xi) −x, y−1/2, −z+1/2; (xii) −x+1, y−1/2, −z+1/2.

(cacu_361K)

Crystal data

CaCuGe2O6	F(000) = 644
Mr = 344.8	Dx = 4.858 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2661 reflections
a = 10.1957 (12) Å	θ = 2.1–27.7°
b = 9.2123 (7) Å	µ = 18.18 mm^−1
c = 5.2142 (6) Å	T = 361 K
β = 105.702 (12)°	Cuboid, pale green
V = 471.47 (9) Å^3	0.14 × 0.13 × 0.10 mm
Z = 4

Data collection

STOE IPDS 1 diffractometer	1040 independent reflections
Plane graphite monochromator	820 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm^-1	Rint = 0.049
rotation method scans	θmax = 27.9°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) X-SHAPE (Stoe & Cie, 1996)	h = −13→13
Tmin = 0.089, Tmax = 0.152	k = −11→12
3763 measured reflections	l = −6→6

Refinement

Refinement on F^2	3 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0263P)^2 + 2.7574P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.038	(Δ/σ)max < 0.001
wR(F^2) = 0.073	Δρmax = 0.93 e Å^−3
S = 1.11	Δρmin = −1.09 e Å^−3
1040 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
92 parameters	Extinction coefficient: 0.0081 (7)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0.28273 (15)	0.45246 (16)	0.8078 (3)	0.0090 (3)
Cu	0.22776 (9)	0.66124 (10)	0.25611 (17)	0.0077 (2)
GeA	0.04904 (7)	0.34912 (8)	0.20980 (15)	0.0054 (2)
GeB	0.49081 (7)	0.35070 (8)	0.39921 (16)	0.0066 (2)
O1A	−0.1265 (5)	0.3612 (6)	0.1156 (11)	0.0095 (10)
O1B	0.6585 (4)	0.3202 (5)	0.3794 (4)	0.0072 (10)
O2A	0.1454 (5)	0.4892 (4)	0.3758 (10)	0.0117 (12)
O2B	0.4321 (3)	0.5218 (5)	0.2606 (11)	0.0110 (11)
O3A	0.1038 (5)	0.1951 (5)	0.4218 (11)	0.0090 (11)
O3B	0.4004 (5)	0.2521 (6)	0.5889 (11)	0.0093 (11)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca	0.0106 (7)	0.0083 (6)	0.0076 (7)	−0.0001 (6)	0.0019 (6)	0.0011 (6)
Cu	0.0090 (4)	0.0075 (4)	0.0055 (5)	−0.0016 (3)	−0.0003 (3)	0.0002 (3)
GeA	0.0049 (3)	0.0059 (3)	0.0046 (4)	−0.0009 (3)	0.0001 (3)	−0.0002 (3)
GeB	0.0065 (4)	0.0052 (4)	0.0086 (4)	0.0007 (3)	0.0030 (3)	0.0014 (3)
O1A	0.005 (2)	0.014 (3)	0.009 (3)	0.003 (2)	0.001 (2)	−0.002 (2)
O1B	0.006 (2)	0.008 (2)	0.007 (3)	0.0006 (17)	0.001 (2)	−0.0026 (18)
O2A	0.015 (3)	0.010 (3)	0.008 (3)	−0.0069 (19)	−0.001 (2)	−0.002 (2)
O2B	0.019 (3)	0.006 (2)	0.007 (3)	0.001 (2)	0.002 (2)	0.0016 (19)
O3A	0.011 (3)	0.010 (3)	0.006 (3)	0.0042 (18)	0.004 (2)	0.0030 (19)
O3B	0.008 (2)	0.012 (3)	0.008 (3)	−0.0016 (19)	0.002 (2)	0.002 (2)

Geometric parameters (Å, º)

Ca—O2A	2.332 (5)	GeA—Ca^x	3.6052 (17)
Ca—O1A^i	2.448 (5)	GeB—O1B	1.763 (5)
Ca—O1B^ii	2.452 (5)	GeB—O2B	1.770 (4)
Ca—O3A^iii	2.473 (6)	GeB—O3B	1.774 (6)
Ca—O3B^iii	2.487 (6)	GeB—O3B^x	1.886 (5)
Ca—O2B^iv	2.521 (6)	GeB—O2B^ii	2.095 (5)
Ca—O3B	2.625 (6)	GeB—GeB^ii	2.9325 (16)
Ca—O2B^ii	3.033 (4)	GeB—Cu^ii	2.9469 (12)
Ca—Cu^iv	3.1917 (19)	GeB—Ca^ii	3.3366 (18)
Ca—GeB^ii	3.3366 (18)	GeB—Ca^viii	3.3687 (18)
Ca—GeB^iv	3.3687 (18)	GeB—Ca^x	3.4614 (17)
Ca—Cu	3.3786 (18)	O1A—Cu^v	1.945 (5)
Cu—O1A^v	1.945 (5)	O1A—Cu^xi	2.298 (6)
Cu—O1B^ii	1.9475 (11)	O1A—Ca^i	2.448 (5)
Cu—O2A	1.9726 (10)	O1B—Cu^ii	1.9475 (11)
Cu—O1B^vi	2.105 (5)	O1B—Cu^xii	2.105 (5)
Cu—O1A^vii	2.298 (6)	O1B—Ca^ii	2.452 (5)
Cu—GeB^ii	2.9469 (12)	O2B—GeB^ii	2.095 (5)
Cu—Ca^viii	3.1917 (19)	O2B—Ca^viii	2.521 (6)
Cu—Ca^ix	3.6012 (17)	O2B—Ca^ii	3.033 (4)
GeA—O2A	1.709 (4)	O3A—GeA^iii	1.785 (6)
GeA—O1A	1.726 (5)	O3A—Ca^x	2.473 (6)
GeA—O3A^x	1.785 (6)	O3B—GeB^iii	1.886 (5)
GeA—O3A	1.792 (5)	O3B—Ca^x	2.487 (6)
O2A—Ca—O1A^i	78.97 (19)	Ca—Cu—Ca^ix	120.81 (5)
O2A—Ca—O1B^ii	68.86 (7)	O2A—GeA—O1A	120.4 (3)
O1A^i—Ca—O1B^ii	72.90 (19)	O2A—GeA—O3A^x	109.3 (2)
O2A—Ca—O3A^iii	91.29 (14)	O1A—GeA—O3A^x	108.1 (2)
O1A^i—Ca—O3A^iii	77.94 (19)	O2A—GeA—O3A	104.2 (2)
O1B^ii—Ca—O3A^iii	147.20 (18)	O1A—GeA—O3A	110.6 (3)
O2A—Ca—O3B^iii	138.30 (18)	O3A^x—GeA—O3A	102.84 (19)
O1A^i—Ca—O3B^iii	131.8 (2)	O2A—GeA—Ca	35.40 (14)
O1B^ii—Ca—O3B^iii	138.64 (17)	O1A—GeA—Ca	129.68 (19)
O3A^iii—Ca—O3B^iii	73.25 (18)	O3A^x—GeA—Ca	121.23 (17)
O2A—Ca—O2B^iv	156.95 (16)	O3A—GeA—Ca	69.10 (17)
O1A^i—Ca—O2B^iv	85.65 (13)	O2A—GeA—Ca^x	104.05 (19)
O1B^ii—Ca—O2B^iv	90.32 (14)	O1A—GeA—Ca^x	133.18 (19)
O3A^iii—Ca—O2B^iv	102.26 (18)	O3A^x—GeA—Ca^x	66.32 (17)
O3B^iii—Ca—O2B^iv	64.36 (16)	O3A—GeA—Ca^x	38.65 (19)
O2A—Ca—O3B	84.71 (19)	Ca—GeA—Ca^x	79.58 (4)
O1A^i—Ca—O3B	163.45 (18)	O1B—GeB—O2B	110.1 (2)
O1B^ii—Ca—O3B	103.76 (18)	O1B—GeB—O3B	127.6 (2)
O3A^iii—Ca—O3B	99.89 (18)	O2B—GeB—O3B	121.0 (2)
O3B^iii—Ca—O3B	61.26 (7)	O1B—GeB—O3B^x	97.26 (19)
O2B^iv—Ca—O3B	110.74 (13)	O2B—GeB—O3B^x	93.7 (2)
O2A—Ca—O2B^ii	102.66 (16)	O3B—GeB—O3B^x	90.81 (16)
O1A^i—Ca—O2B^ii	130.66 (16)	O1B—GeB—O2B^ii	89.50 (12)
O1B^ii—Ca—O2B^ii	62.70 (15)	O2B—GeB—O2B^ii	81.6 (2)
O3A^iii—Ca—O2B^ii	149.80 (16)	O3B—GeB—O2B^ii	87.0 (2)
O3B^iii—Ca—O2B^ii	78.67 (17)	O3B^x—GeB—O2B^ii	172.80 (17)
O2B^iv—Ca—O2B^ii	74.63 (17)	O1B—GeB—GeB^ii	101.62 (15)
O3B—Ca—O2B^ii	55.83 (15)	O2B—GeB—GeB^ii	44.97 (18)
O2A—Ca—Cu^iv	116.19 (15)	O3B—GeB—GeB^ii	105.85 (19)
O1A^i—Ca—Cu^iv	37.50 (12)	O3B^x—GeB—GeB^ii	138.36 (17)
O1B^ii—Ca—Cu^iv	83.52 (11)	O2B^ii—GeB—GeB^ii	36.66 (12)
O3A^iii—Ca—Cu^iv	82.41 (14)	O1B—GeB—Cu^ii	39.66 (6)
O3B^iii—Ca—Cu^iv	100.20 (14)	O2B—GeB—Cu^ii	116.63 (16)
O2B^iv—Ca—Cu^iv	48.90 (5)	O3B—GeB—Cu^ii	102.00 (17)
O3B—Ca—Cu^iv	159.02 (13)	O3B^x—GeB—Cu^ii	132.35 (17)
O2B^ii—Ca—Cu^iv	113.77 (11)	O2B^ii—GeB—Cu^ii	54.85 (4)
O2A—Ca—GeB^ii	84.03 (8)	GeB^ii—GeB—Cu^ii	81.91 (3)
O1A^i—Ca—GeB^ii	102.10 (14)	O1B—GeB—Ca^ii	45.62 (16)
O1B^ii—Ca—GeB^ii	30.92 (12)	O2B—GeB—Ca^ii	64.59 (13)
O3A^iii—Ca—GeB^ii	175.21 (14)	O3B—GeB—Ca^ii	165.51 (17)
O3B^iii—Ca—GeB^ii	109.67 (14)	O3B^x—GeB—Ca^ii	102.45 (19)
O2B^iv—Ca—GeB^ii	82.51 (13)	O2B^ii—GeB—Ca^ii	80.53 (14)
O3B—Ca—GeB^ii	78.69 (13)	GeB^ii—GeB—Ca^ii	67.88 (4)
O2B^ii—Ca—GeB^ii	31.81 (9)	Cu^ii—GeB—Ca^ii	64.71 (3)
Cu^iv—Ca—GeB^ii	100.57 (5)	O1B—GeB—Ca^viii	111.78 (10)
O2A—Ca—GeB^iv	171.50 (14)	O2B—GeB—Ca^viii	47.05 (18)
O1A^i—Ca—GeB^iv	108.80 (13)	O3B—GeB—Ca^viii	111.06 (17)
O1B^ii—Ca—GeB^iv	116.16 (7)	O3B^x—GeB—Ca^viii	46.67 (17)
O3A^iii—Ca—GeB^iv	87.13 (13)	O2B^ii—GeB—Ca^viii	128.18 (11)
O3B^iii—Ca—GeB^iv	33.47 (13)	GeB^ii—GeB—Ca^viii	91.74 (4)
O2B^iv—Ca—GeB^iv	30.92 (10)	Cu^ii—GeB—Ca^viii	146.79 (4)
O3B—Ca—GeB^iv	87.34 (12)	Ca^ii—GeB—Ca^viii	82.65 (4)
O2B^ii—Ca—GeB^iv	75.11 (11)	O1B—GeB—Ca^x	115.56 (16)
Cu^iv—Ca—GeB^iv	71.89 (4)	O2B—GeB—Ca^x	122.38 (15)
GeB^ii—Ca—GeB^iv	97.35 (4)	O3B—GeB—Ca^x	43.27 (18)
O2A—Ca—Cu	34.66 (5)	O3B^x—GeB—Ca^x	48.53 (18)
O1A^i—Ca—Cu	76.96 (14)	O2B^ii—GeB—Ca^x	130.12 (15)
O1B^ii—Ca—Cu	34.62 (4)	GeB^ii—GeB—Ca^x	141.59 (5)
O3A^iii—Ca—Cu	123.66 (13)	Cu^ii—GeB—Ca^x	120.88 (4)
O3B^iii—Ca—Cu	151.09 (15)	Ca^ii—GeB—Ca^x	147.77 (4)
O2B^iv—Ca—Cu	124.89 (14)	Ca^viii—GeB—Ca^x	83.56 (5)
O3B—Ca—Cu	91.16 (13)	O1B—GeB—Ca	146.27 (8)
O2B^ii—Ca—Cu	78.40 (11)	O2B—GeB—Ca	79.46 (14)
Cu^iv—Ca—Cu	105.01 (5)	O3B—GeB—Ca	46.30 (18)
GeB^ii—Ca—Cu	52.05 (3)	O3B^x—GeB—Ca	114.75 (18)
GeB^iv—Ca—Cu	148.88 (5)	O2B^ii—GeB—Ca	59.15 (10)
O1A^v—Cu—O1B^ii	175.7 (2)	GeB^ii—GeB—Ca	61.53 (4)
O1A^v—Cu—O2A	94.2 (2)	Cu^ii—GeB—Ca	106.74 (4)
O1B^ii—Cu—O2A	87.3 (2)	Ca^ii—GeB—Ca	129.41 (3)
O1A^v—Cu—O1B^vi	86.07 (17)	Ca^viii—GeB—Ca	98.43 (4)
O1B^ii—Cu—O1B^vi	91.72 (15)	Ca^x—GeB—Ca	81.42 (5)
O2A—Cu—O1B^vi	170.2 (2)	GeA—O1A—Cu^v	120.5 (3)
O1A^v—Cu—O1A^vii	102.5 (2)	GeA—O1A—Cu^xi	112.2 (3)
O1B^ii—Cu—O1A^vii	80.88 (19)	Cu^v—O1A—Cu^xi	92.6 (2)
O2A—Cu—O1A^vii	106.8 (2)	GeA—O1A—Ca^i	132.0 (3)
O1B^vi—Cu—O1A^vii	82.6 (2)	Cu^v—O1A—Ca^i	92.50 (19)
O1A^v—Cu—GeB^ii	140.41 (16)	Cu^xi—O1A—Ca^i	98.7 (2)
O1B^ii—Cu—GeB^ii	35.30 (16)	GeB—O1B—Cu^ii	105.0 (2)
O2A—Cu—GeB^ii	101.81 (16)	GeB—O1B—Cu^xii	139.6 (2)
O1B^vi—Cu—GeB^ii	72.35 (7)	Cu^ii—O1B—Cu^xii	98.74 (17)
O1A^vii—Cu—GeB^ii	107.01 (13)	GeB—O1B—Ca^ii	103.5 (2)
O1A^v—Cu—Ca^viii	50.01 (16)	Cu^ii—O1B—Ca^ii	99.71 (18)
O1B^ii—Cu—Ca^viii	126.25 (16)	Cu^xii—O1B—Ca^ii	104.1 (2)
O2A—Cu—Ca^viii	85.51 (18)	GeA—O2A—Cu	133.0 (3)
O1B^vi—Cu—Ca^viii	87.23 (13)	GeA—O2A—Ca	119.50 (15)
O1A^vii—Cu—Ca^viii	151.41 (14)	Cu—O2A—Ca	103.09 (19)
GeB^ii—Cu—Ca^viii	95.12 (4)	GeB—O2B—GeB^ii	98.4 (2)
O1A^v—Cu—Ca	135.16 (17)	GeB—O2B—Ca^viii	102.0 (2)
O1B^ii—Cu—Ca	45.67 (15)	GeB^ii—O2B—Ca^viii	158.16 (14)
O2A—Cu—Ca	42.26 (16)	GeB—O2B—Ca^ii	83.60 (8)
O1B^vi—Cu—Ca	134.61 (5)	GeB^ii—O2B—Ca^ii	84.48 (14)
O1A^vii—Cu—Ca	101.10 (14)	Ca^viii—O2B—Ca^ii	105.37 (16)
GeB^ii—Cu—Ca	63.24 (3)	GeA^iii—O3A—GeA	125.7 (3)
Ca^viii—Cu—Ca	105.01 (5)	GeA^iii—O3A—Ca^x	119.7 (2)
O1A^v—Cu—Ca^ix	102.08 (17)	GeA—O3A—Ca^x	114.4 (3)
O1B^ii—Cu—Ca^ix	78.52 (15)	GeB—O3B—GeB^iii	121.9 (3)
O2A—Cu—Ca^ix	147.28 (18)	GeB—O3B—Ca^x	107.5 (3)
O1B^vi—Cu—Ca^ix	41.32 (14)	GeB^iii—O3B—Ca^x	99.9 (2)
O1A^vii—Cu—Ca^ix	42.21 (13)	GeB—O3B—Ca	104.5 (2)
GeB^ii—Cu—Ca^ix	83.40 (3)	GeB^iii—O3B—Ca	98.9 (2)
Ca^viii—Cu—Ca^ix	126.56 (6)	Ca^x—O3B—Ca	125.8 (2)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, −y+1/2, z+1/2; (iv) x, y, z+1; (v) −x, −y+1, −z; (vi) −x+1, y+1/2, −z+1/2; (vii) −x, y+1/2, −z+1/2; (viii) x, y, z−1; (ix) x, −y+3/2, z−1/2; (x) x, −y+1/2, z−1/2; (xi) −x, y−1/2, −z+1/2; (xii) −x+1, y−1/2, −z+1/2.

(cacu_470K)

Crystal data

CaCuGe2O6	F(000) = 644
Mr = 344.8	Dx = 4.838 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2594 reflections
a = 10.2047 (12) Å	θ = 2.1–27.7°
b = 9.2255 (7) Å	µ = 18.11 mm^−1
c = 5.2249 (6) Å	T = 470 K
β = 105.785 (12)°	Cuboid, pale green
V = 473.34 (9) Å^3	0.14 × 0.13 × 0.10 mm
Z = 4

Data collection

STOE IPDS 1 diffractometer	1041 independent reflections
Plane graphite monochromator	814 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm^-1	Rint = 0.047
rotation method scans	θmax = 27.9°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) X-SHAPE (Stoe & Cie, 1996)	h = −13→13
Tmin = 0.094, Tmax = 0.158	k = −11→12
3745 measured reflections	l = −6→6

Refinement

Refinement on F^2	4 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0313P)^2 + 1.3224P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.040	(Δ/σ)max < 0.001
wR(F^2) = 0.078	Δρmax = 0.97 e Å^−3
S = 1.14	Δρmin = −0.89 e Å^−3
1041 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
92 parameters	Extinction coefficient: 0.0071 (7)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0.28207 (16)	0.45236 (17)	0.8061 (3)	0.0125 (3)
Cu	0.22814 (9)	0.66100 (10)	0.25558 (18)	0.0102 (3)
GeA	0.04877 (8)	0.34914 (9)	0.21022 (16)	0.0075 (2)
GeB	0.49029 (8)	0.35038 (9)	0.39552 (17)	0.0091 (2)
O1A	−0.1266 (2)	0.36097 (19)	0.1159 (3)	0.0111 (11)
O1B	0.6583 (5)	0.3203 (6)	0.3804 (11)	0.0079 (11)
O2A	0.1447 (6)	0.4899 (6)	0.3751 (13)	0.0155 (13)
O2B	0.4315 (6)	0.5209 (6)	0.2594 (7)	0.0144 (12)
O3A	0.1038 (6)	0.1953 (6)	0.4239 (12)	0.0114 (12)
O3B	0.4003 (6)	0.2524 (6)	0.5852 (12)	0.0128 (12)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca	0.0141 (7)	0.0114 (7)	0.0114 (8)	0.0005 (6)	0.0024 (6)	0.0009 (6)
Cu	0.0114 (4)	0.0095 (4)	0.0079 (5)	−0.0025 (4)	−0.0006 (4)	−0.0005 (4)
GeA	0.0069 (4)	0.0076 (4)	0.0071 (4)	−0.0010 (3)	0.0004 (3)	−0.0002 (3)
GeB	0.0081 (4)	0.0070 (4)	0.0129 (4)	0.0014 (3)	0.0039 (3)	0.0018 (3)
O1A	0.006 (2)	0.018 (3)	0.008 (3)	0.004 (2)	0.001 (2)	−0.001 (2)
O1B	0.007 (2)	0.007 (2)	0.009 (3)	0.0009 (18)	0.001 (2)	0.0002 (19)
O2A	0.021 (3)	0.011 (3)	0.012 (3)	−0.008 (2)	0.000 (3)	−0.001 (2)
O2B	0.023 (3)	0.005 (2)	0.014 (3)	0.002 (2)	0.003 (2)	0.003 (2)
O3A	0.015 (3)	0.010 (3)	0.010 (3)	0.0035 (19)	0.005 (2)	0.005 (2)
O3B	0.012 (3)	0.018 (3)	0.009 (3)	−0.004 (2)	0.004 (2)	0.001 (2)

Geometric parameters (Å, º)

Ca—O2A	2.332 (6)	GeA—Ca^x	3.6064 (18)
Ca—O1A^i	2.450 (2)	GeB—O1B	1.759 (5)
Ca—O1B^ii	2.458 (6)	GeB—O2B	1.763 (5)
Ca—O3A^iii	2.481 (6)	GeB—O3B	1.771 (6)
Ca—O3B^iii	2.489 (6)	GeB—O3B^x	1.887 (6)
Ca—O2B^iv	2.524 (2)	GeB—O2B^ii	2.125 (3)
Ca—O3B	2.636 (7)	GeB—Cu^ii	2.9564 (12)
Ca—O2B^ii	3.044 (7)	GeB—Ca^ii	3.3390 (19)
Ca—Cu^iv	3.198 (2)	GeB—Ca^viii	3.3651 (19)
Ca—GeB^ii	3.3390 (19)	GeB—Ca^x	3.4632 (18)
Ca—GeB^iv	3.3651 (19)	O1A—Cu^v	1.9461 (11)
Ca—Cu	3.379 (2)	O1A—Cu^xi	2.3036 (10)
Cu—O1A^v	1.9461 (11)	O1A—Ca^i	2.450 (2)
Cu—O1B^ii	1.947 (5)	O1B—Cu^ii	1.947 (5)
Cu—O2A	1.973 (6)	O1B—Cu^xii	2.111 (6)
Cu—O1B^vi	2.111 (6)	O1B—Ca^ii	2.458 (6)
Cu—O1A^vii	2.3036 (10)	O2B—GeB^ii	2.125 (3)
Cu—GeB^ii	2.9564 (12)	O2B—Ca^viii	2.524 (2)
Cu—Ca^viii	3.198 (2)	O2B—Ca^ii	3.044 (7)
Cu—Ca^ix	3.6078 (18)	O3A—GeA^iii	1.783 (6)
GeA—O2A	1.711 (6)	O3A—Ca^x	2.481 (6)
GeA—O1A	1.726 (2)	O3B—GeB^iii	1.887 (6)
GeA—O3A^x	1.783 (6)	O3B—Ca^x	2.489 (6)
GeA—O3A	1.798 (5)
O2A—Ca—O1A^i	79.03 (17)	O2A—Cu—Ca^ix	146.9 (2)
O2A—Ca—O1B^ii	68.84 (19)	O1B^vi—Cu—Ca^ix	41.37 (15)
O1A^i—Ca—O1B^ii	73.00 (14)	O1A^vii—Cu—Ca^ix	42.16 (6)
O2A—Ca—O3A^iii	91.9 (2)	GeB^ii—Cu—Ca^ix	83.49 (4)
O1A^i—Ca—O3A^iii	78.04 (14)	Ca^viii—Cu—Ca^ix	126.55 (6)
O1B^ii—Ca—O3A^iii	147.61 (19)	Ca—Cu—Ca^ix	120.97 (6)
O2A—Ca—O3B^iii	138.3 (2)	O2A—GeA—O1A	120.2 (2)
O1A^i—Ca—O3B^iii	131.98 (17)	O2A—GeA—O3A^x	109.2 (3)
O1B^ii—Ca—O3B^iii	138.33 (19)	O1A—GeA—O3A^x	108.28 (19)
O3A^iii—Ca—O3B^iii	73.11 (19)	O2A—GeA—O3A	104.3 (3)
O2A—Ca—O2B^iv	156.9 (2)	O1A—GeA—O3A	110.6 (2)
O1A^i—Ca—O2B^iv	85.47 (15)	O3A^x—GeA—O3A	102.9 (2)
O1B^ii—Ca—O2B^iv	90.39 (19)	O2A—GeA—Ca	35.7 (2)
O3A^iii—Ca—O2B^iv	101.6 (2)	O1A—GeA—Ca	129.71 (7)
O3B^iii—Ca—O2B^iv	64.35 (19)	O3A^x—GeA—Ca	121.07 (18)
O2A—Ca—O3B	84.7 (2)	O3A—GeA—Ca	68.93 (18)
O1A^i—Ca—O3B	163.57 (15)	O2A—GeA—Ca^x	104.5 (2)
O1B^ii—Ca—O3B	103.4 (2)	O1A—GeA—Ca^x	133.05 (8)
O3A^iii—Ca—O3B	100.27 (19)	O3A^x—GeA—Ca^x	65.96 (18)
O3B^iii—Ca—O3B	61.22 (8)	O3A—GeA—Ca^x	39.0 (2)
O2B^iv—Ca—O3B	110.76 (19)	Ca—GeA—Ca^x	79.78 (5)
O2A—Ca—O2B^ii	102.86 (19)	O1B—GeB—O2B	110.6 (3)
O1A^i—Ca—O2B^ii	130.30 (12)	O1B—GeB—O3B	127.2 (3)
O1B^ii—Ca—O2B^ii	62.43 (16)	O2B—GeB—O3B	120.6 (3)
O3A^iii—Ca—O2B^ii	149.77 (17)	O1B—GeB—O3B^x	97.7 (3)
O3B^iii—Ca—O2B^ii	78.47 (18)	O2B—GeB—O3B^x	94.0 (2)
O2B^iv—Ca—O2B^ii	74.4 (2)	O3B—GeB—O3B^x	91.11 (17)
O3B—Ca—O2B^ii	55.92 (15)	O1B—GeB—O2B^ii	88.9 (2)
O2A—Ca—Cu^iv	116.19 (17)	O2B—GeB—O2B^ii	81.46 (15)
O1A^i—Ca—Cu^iv	37.44 (4)	O3B—GeB—O2B^ii	86.7 (3)
O1B^ii—Ca—Cu^iv	83.58 (14)	O3B^x—GeB—O2B^ii	173.0 (2)
O3A^iii—Ca—Cu^iv	82.19 (14)	O1B—GeB—Cu^ii	39.35 (18)
O3B^iii—Ca—Cu^iv	100.34 (16)	O2B—GeB—Cu^ii	116.59 (15)
O2B^iv—Ca—Cu^iv	48.76 (14)	O3B—GeB—Cu^ii	101.62 (18)
O3B—Ca—Cu^iv	158.98 (14)	O3B^x—GeB—Cu^ii	132.53 (18)
O2B^ii—Ca—Cu^iv	113.33 (10)	O2B^ii—GeB—Cu^ii	54.48 (16)
O2A—Ca—GeB^ii	84.34 (16)	O1B—GeB—Ca^ii	45.72 (17)
O1A^i—Ca—GeB^ii	101.95 (6)	O2B—GeB—Ca^ii	64.9 (2)
O1B^ii—Ca—GeB^ii	30.82 (12)	O3B—GeB—Ca^ii	164.94 (19)
O3A^iii—Ca—GeB^ii	176.11 (15)	O3B^x—GeB—Ca^ii	102.7 (2)
O3B^iii—Ca—GeB^ii	109.29 (15)	O2B^ii—GeB—Ca^ii	80.21 (18)
O2B^iv—Ca—GeB^ii	82.25 (16)	Cu^ii—GeB—Ca^ii	64.60 (4)
O3B—Ca—GeB^ii	78.62 (14)	O1B—GeB—Ca^viii	112.54 (19)
O2B^ii—Ca—GeB^ii	31.63 (10)	O2B—GeB—Ca^viii	47.19 (8)
Cu^iv—Ca—GeB^ii	100.20 (5)	O3B—GeB—Ca^viii	111.13 (18)
O2A—Ca—GeB^iv	171.60 (16)	O3B^x—GeB—Ca^viii	46.81 (18)
O1A^i—Ca—GeB^iv	108.70 (7)	O2B^ii—GeB—Ca^viii	128.17 (14)
O1B^ii—Ca—GeB^iv	116.01 (13)	Cu^ii—GeB—Ca^viii	147.15 (5)
O3A^iii—Ca—GeB^iv	86.71 (14)	Ca^ii—GeB—Ca^viii	83.06 (5)
O3B^iii—Ca—GeB^iv	33.56 (14)	O1B—GeB—Ca^x	115.87 (17)
O2B^iv—Ca—GeB^iv	30.82 (12)	O2B—GeB—Ca^x	122.42 (16)
O3B—Ca—GeB^iv	87.40 (13)	O3B—GeB—Ca^x	43.2 (2)
O2B^ii—Ca—GeB^iv	74.87 (9)	O3B^x—GeB—Ca^x	48.8 (2)
Cu^iv—Ca—GeB^iv	71.83 (4)	O2B^ii—GeB—Ca^x	129.82 (18)
GeB^ii—Ca—GeB^iv	96.94 (5)	Cu^ii—GeB—Ca^x	120.81 (4)
O2A—Ca—Cu	34.67 (14)	Ca^ii—GeB—Ca^x	148.32 (4)
O1A^i—Ca—Cu	77.19 (5)	Ca^viii—GeB—Ca^x	83.71 (5)
O1B^ii—Ca—Cu	34.62 (12)	O1B—GeB—Ca	145.44 (18)
O3A^iii—Ca—Cu	124.28 (14)	O2B—GeB—Ca	79.2 (2)
O3B^iii—Ca—Cu	150.67 (17)	O3B—GeB—Ca	46.2 (2)
O2B^iv—Ca—Cu	124.97 (14)	O3B^x—GeB—Ca	115.04 (19)
O3B—Ca—Cu	90.80 (14)	O2B^ii—GeB—Ca	59.01 (18)
O2B^ii—Ca—Cu	78.29 (10)	Cu^ii—GeB—Ca	106.21 (4)
Cu^iv—Ca—Cu	105.16 (5)	Ca^ii—GeB—Ca	129.15 (4)
GeB^ii—Ca—Cu	52.21 (3)	Ca^viii—GeB—Ca	98.45 (4)
GeB^iv—Ca—Cu	148.68 (6)	Ca^x—GeB—Ca	81.28 (5)
O1A^v—Cu—O1B^ii	175.82 (19)	GeA—O1A—Cu^v	120.51 (11)
O1A^v—Cu—O2A	94.22 (18)	GeA—O1A—Cu^xi	112.32 (9)
O1B^ii—Cu—O2A	87.4 (2)	Cu^v—O1A—Cu^xi	92.73 (6)
O1A^v—Cu—O1B^vi	85.93 (15)	GeA—O1A—Ca^i	131.70 (9)
O1B^ii—Cu—O1B^vi	91.81 (19)	Cu^v—O1A—Ca^i	92.64 (10)
O2A—Cu—O1B^vi	170.7 (2)	Cu^xi—O1A—Ca^i	98.71 (9)
O1A^v—Cu—O1A^vii	102.39 (9)	GeB—O1B—Cu^ii	105.7 (3)
O1B^ii—Cu—O1A^vii	80.78 (16)	GeB—O1B—Cu^xii	139.1 (3)
O2A—Cu—O1A^vii	106.3 (2)	Cu^ii—O1B—Cu^xii	98.9 (2)
O1B^vi—Cu—O1A^vii	82.66 (17)	GeB—O1B—Ca^ii	103.5 (2)
O1A^v—Cu—GeB^ii	140.87 (8)	Cu^ii—O1B—Ca^ii	99.5 (2)
O1B^ii—Cu—GeB^ii	34.95 (17)	Cu^xii—O1B—Ca^ii	104.0 (2)
O2A—Cu—GeB^ii	101.96 (17)	GeA—O2A—Cu	133.2 (4)
O1B^vi—Cu—GeB^ii	72.65 (14)	GeA—O2A—Ca	119.0 (3)
O1A^vii—Cu—GeB^ii	106.71 (5)	Cu—O2A—Ca	103.1 (2)
O1A^v—Cu—Ca^viii	49.93 (7)	GeB—O2B—GeB^ii	98.54 (15)
O1B^ii—Cu—Ca^viii	126.51 (17)	GeB—O2B—Ca^viii	101.98 (18)
O2A—Cu—Ca^viii	85.8 (2)	GeB^ii—O2B—Ca^viii	158.1 (3)
O1B^vi—Cu—Ca^viii	87.25 (16)	GeB—O2B—Ca^ii	83.4 (2)
O1A^vii—Cu—Ca^viii	151.29 (4)	GeB^ii—O2B—Ca^ii	84.23 (17)
GeB^ii—Cu—Ca^viii	95.68 (4)	Ca^viii—O2B—Ca^ii	105.6 (2)
O1A^v—Cu—Ca	135.13 (8)	GeA^iii—O3A—GeA	125.9 (3)
O1B^ii—Cu—Ca	45.83 (16)	GeA^iii—O3A—Ca^x	120.1 (3)
O2A—Cu—Ca	42.24 (17)	GeA—O3A—Ca^x	113.9 (3)
O1B^vi—Cu—Ca	134.89 (15)	GeB—O3B—GeB^iii	122.2 (3)
O1A^vii—Cu—Ca	100.95 (6)	GeB—O3B—Ca^x	107.6 (3)
GeB^ii—Cu—Ca	63.19 (4)	GeB^iii—O3B—Ca^x	99.6 (2)
Ca^viii—Cu—Ca	105.16 (5)	GeB—O3B—Ca	104.9 (3)
O1A^v—Cu—Ca^ix	101.84 (7)	GeB^iii—O3B—Ca	98.6 (3)
O1B^ii—Cu—Ca^ix	78.61 (16)	Ca^x—O3B—Ca	125.5 (2)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, −y+1/2, z+1/2; (iv) x, y, z+1; (v) −x, −y+1, −z; (vi) −x+1, y+1/2, −z+1/2; (vii) −x, y+1/2, −z+1/2; (viii) x, y, z−1; (ix) x, −y+3/2, z−1/2; (x) x, −y+1/2, z−1/2; (xi) −x, y−1/2, −z+1/2; (xii) −x+1, y−1/2, −z+1/2.

(cacu_570K)

Crystal data

CaCuGe2O6	F(000) = 644
Mr = 344.8	Dx = 4.82 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2501 reflections
a = 10.2130 (12) Å	θ = 2.1–27.7°
b = 9.2385 (7) Å	µ = 18.04 mm^−1
c = 5.2359 (6) Å	T = 570 K
β = 105.870 (12)°	Cuboid, pale green
V = 475.19 (9) Å^3	0.14 × 0.13 × 0.10 mm
Z = 4

Data collection

STOE IPDS 1 diffractometer	1032 independent reflections
Plane graphite monochromator	795 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm^-1	Rint = 0.048
rotation method scans	θmax = 28.0°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) X-SHAPE (Stoe & Cie, 1996)	h = −13→13
Tmin = 0.094, Tmax = 0.158	k = −12→12
3696 measured reflections	l = −6→6

Refinement

Refinement on F^2	5 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0395P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.043	(Δ/σ)max < 0.001
wR(F^2) = 0.085	Δρmax = 1.15 e Å^−3
S = 1.11	Δρmin = −0.85 e Å^−3
1032 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
92 parameters	Extinction coefficient: 0.0068 (8)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0.28122 (16)	0.45209 (17)	0.8037 (3)	0.0155 (4)
Cu	0.22867 (10)	0.66057 (10)	0.25525 (19)	0.0127 (3)
GeA	0.04836 (8)	0.34917 (9)	0.21064 (16)	0.0089 (2)
GeB	0.48966 (8)	0.35011 (9)	0.39090 (18)	0.0120 (2)
O1A	−0.1271 (2)	0.3601 (5)	0.1164 (11)	0.0141 (12)
O1B	0.6581 (4)	0.3205 (2)	0.3818 (9)	0.0112 (12)
O2A	0.1434 (4)	0.4909 (3)	0.3742 (5)	0.0185 (14)
O2B	0.4310 (4)	0.5198 (6)	0.2578 (14)	0.0194 (14)
O3A	0.1033 (5)	0.1963 (4)	0.4258 (8)	0.0146 (13)
O3B	0.4003 (5)	0.2532 (6)	0.5817 (10)	0.0138 (12)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca	0.0164 (8)	0.0148 (7)	0.0144 (9)	0.0018 (7)	0.0031 (7)	0.0022 (7)
Cu	0.0139 (5)	0.0120 (4)	0.0096 (5)	−0.0026 (4)	−0.0010 (4)	0.0003 (4)
GeA	0.0079 (4)	0.0090 (4)	0.0089 (4)	−0.0010 (3)	0.0006 (3)	−0.0006 (3)
GeB	0.0102 (4)	0.0096 (4)	0.0171 (5)	0.0013 (3)	0.0051 (3)	0.0031 (3)
O1A	0.010 (2)	0.019 (3)	0.012 (3)	0.001 (2)	0.001 (2)	−0.002 (2)
O1B	0.011 (3)	0.010 (3)	0.012 (3)	−0.0002 (19)	0.001 (2)	−0.002 (2)
O2A	0.024 (3)	0.012 (3)	0.015 (3)	−0.007 (2)	−0.004 (3)	0.001 (2)
O2B	0.028 (3)	0.010 (3)	0.020 (4)	0.004 (2)	0.005 (3)	0.004 (2)
O3A	0.017 (3)	0.018 (3)	0.011 (3)	0.005 (2)	0.009 (3)	0.004 (2)
O3B	0.011 (3)	0.018 (3)	0.012 (3)	−0.006 (2)	0.004 (2)	0.002 (2)

Geometric parameters (Å, º)

Ca—O2A	2.3315 (19)	GeA—O3A	1.7981 (17)
Ca—O1A^i	2.4539 (19)	GeA—Ca^x	3.6063 (17)
Ca—O1B^ii	2.464 (2)	GeB—O2B	1.754 (5)
Ca—O3A^iii	2.4946 (18)	GeB—O1B	1.755 (3)
Ca—O3B^iii	2.495 (6)	GeB—O3B	1.769 (2)
Ca—O2B^iv	2.529 (7)	GeB—O3B^x	1.886 (5)
Ca—O3B	2.642 (6)	GeB—O2B^ii	2.161 (7)
Ca—O2B^ii	3.054 (4)	GeB—Cu^ii	2.9670 (13)
Ca—Cu^iv	3.206 (2)	GeB—Ca^ii	3.3402 (18)
Ca—GeB^ii	3.3402 (18)	GeB—Ca^viii	3.3604 (19)
Ca—GeB^iv	3.3604 (19)	GeB—Ca^x	3.4646 (18)
Ca—Cu	3.3765 (19)	O1A—Cu^v	1.948 (5)
Cu—O1B^ii	1.944 (5)	O1A—Cu^xi	2.304 (5)
Cu—O1A^v	1.948 (5)	O1A—Ca^i	2.4539 (19)
Cu—O2A	1.9749 (10)	O1B—Cu^ii	1.944 (5)
Cu—O1B^vi	2.1189 (10)	O1B—Cu^xii	2.1189 (10)
Cu—O1A^vii	2.304 (5)	O1B—Ca^ii	2.464 (2)
Cu—O2B	2.4382 (11)	O2B—GeB^ii	2.161 (7)
Cu—GeB^ii	2.9670 (13)	O2B—Ca^viii	2.529 (7)
Cu—Ca^viii	3.206 (2)	O2B—Ca^ii	3.054 (4)
Cu—Ca^ix	3.6171 (18)	O3A—GeA^iii	1.7817 (17)
GeA—O2A	1.7132 (17)	O3A—Ca^x	2.4946 (18)
GeA—O1A	1.7269 (19)	O3B—GeB^iii	1.886 (5)
GeA—O3A^x	1.7817 (17)	O3B—Ca^x	2.495 (6)
O2A—Ca—O1A^i	79.02 (18)	O1A^v—Cu—Ca^ix	101.27 (14)
O2A—Ca—O1B^ii	68.86 (13)	O2A—Cu—Ca^ix	146.40 (15)
O1A^i—Ca—O1B^ii	72.94 (14)	O1B^vi—Cu—Ca^ix	41.37 (7)
O2A—Ca—O3A^iii	92.39 (14)	O1A^vii—Cu—Ca^ix	42.08 (6)
O1A^i—Ca—O3A^iii	78.40 (17)	O2B—Cu—Ca^ix	114.70 (15)
O1B^ii—Ca—O3A^iii	148.09 (17)	GeB^ii—Cu—Ca^ix	83.64 (4)
O2A—Ca—O3B^iii	138.49 (17)	Ca^viii—Cu—Ca^ix	126.47 (6)
O1A^i—Ca—O3B^iii	132.13 (18)	Ca—Cu—Ca^ix	121.24 (6)
O1B^ii—Ca—O3B^iii	137.99 (18)	O2A—GeA—O1A	120.0 (2)
O3A^iii—Ca—O3B^iii	72.89 (19)	O2A—GeA—O3A^x	109.48 (17)
O2A—Ca—O2B^iv	156.81 (16)	O1A—GeA—O3A^x	108.3 (2)
O1A^i—Ca—O2B^iv	85.18 (12)	O2A—GeA—O3A	104.5 (2)
O1B^ii—Ca—O2B^iv	90.4 (2)	O1A—GeA—O3A	110.3 (3)
O3A^iii—Ca—O2B^iv	100.99 (18)	O3A^x—GeA—O3A	102.91 (13)
O3B^iii—Ca—O2B^iv	64.32 (16)	O2A—GeA—Ca	36.04 (8)
O2A—Ca—O3B	84.93 (19)	O1A—GeA—Ca	129.81 (16)
O1A^i—Ca—O3B	163.86 (18)	O3A^x—GeA—Ca	121.02 (15)
O1B^ii—Ca—O3B	102.94 (9)	O3A—GeA—Ca	68.67 (19)
O3A^iii—Ca—O3B	100.70 (12)	O2A—GeA—Ca^x	105.06 (18)
O3B^iii—Ca—O3B	61.22 (7)	O1A—GeA—Ca^x	132.71 (15)
O2B^iv—Ca—O3B	110.67 (14)	O3A^x—GeA—Ca^x	65.42 (19)
O2A—Ca—O2B^ii	103.29 (18)	O3A—GeA—Ca^x	39.44 (6)
O1A^i—Ca—O2B^ii	129.68 (15)	Ca—GeA—Ca^x	79.99 (5)
O1B^ii—Ca—O2B^ii	62.15 (12)	O2B—GeB—O1B	111.06 (18)
O3A^iii—Ca—O2B^ii	149.65 (17)	O2B—GeB—O3B	120.3 (3)
O3B^iii—Ca—O2B^ii	78.26 (16)	O1B—GeB—O3B	126.7 (2)
O2B^iv—Ca—O2B^ii	74.1 (2)	O2B—GeB—O3B^x	94.5 (3)
O3B—Ca—O2B^ii	55.99 (14)	O1B—GeB—O3B^x	98.37 (19)
O2A—Ca—Cu^iv	116.12 (14)	O3B—GeB—O3B^x	91.45 (16)
O1A^i—Ca—Cu^iv	37.36 (12)	O2B—GeB—O2B^ii	81.3 (3)
O1B^ii—Ca—Cu^iv	83.65 (8)	O1B—GeB—O2B^ii	88.14 (16)
O3A^iii—Ca—Cu^iv	81.99 (7)	O3B—GeB—O2B^ii	86.1 (3)
O3B^iii—Ca—Cu^iv	100.35 (9)	O3B^x—GeB—O2B^ii	173.22 (13)
O2B^iv—Ca—Cu^iv	48.57 (5)	O2B—GeB—Cu^ii	116.46 (19)
O3B—Ca—Cu^iv	158.78 (13)	O1B—GeB—Cu^ii	38.90 (15)
O2B^ii—Ca—Cu^iv	112.75 (13)	O3B—GeB—Cu^ii	101.09 (19)
O2A—Ca—GeB^ii	84.85 (9)	O3B^x—GeB—Cu^ii	132.70 (12)
O1A^i—Ca—GeB^ii	101.58 (13)	O2B^ii—GeB—Cu^ii	54.05 (5)
O1B^ii—Ca—GeB^ii	30.74 (7)	O2B—GeB—Ca^ii	65.25 (15)
O3A^iii—Ca—GeB^ii	177.19 (12)	O1B—GeB—Ca^ii	45.85 (8)
O3B^iii—Ca—GeB^ii	108.87 (13)	O3B—GeB—Ca^ii	164.06 (19)
O2B^iv—Ca—GeB^ii	81.80 (15)	O3B^x—GeB—Ca^ii	103.30 (17)
O3B—Ca—GeB^ii	78.53 (8)	O2B^ii—GeB—Ca^ii	79.89 (16)
O2B^ii—Ca—GeB^ii	31.43 (10)	Cu^ii—GeB—Ca^ii	64.42 (4)
Cu^iv—Ca—GeB^ii	99.72 (5)	O2B—GeB—Ca^viii	47.4 (2)
O2A—Ca—GeB^iv	171.85 (14)	O1B—GeB—Ca^viii	113.52 (15)
O1A^i—Ca—GeB^iv	108.51 (14)	O3B—GeB—Ca^viii	111.27 (19)
O1B^ii—Ca—GeB^iv	115.78 (13)	O3B^x—GeB—Ca^viii	47.13 (18)
O3A^iii—Ca—GeB^iv	86.27 (14)	O2B^ii—GeB—Ca^viii	128.26 (13)
O3B^iii—Ca—GeB^iv	33.64 (12)	Cu^ii—GeB—Ca^viii	147.58 (5)
O2B^iv—Ca—GeB^iv	30.71 (11)	Ca^ii—GeB—Ca^viii	83.62 (5)
O3B—Ca—GeB^iv	87.42 (12)	O2B—GeB—Ca^x	122.50 (18)
O2B^ii—Ca—GeB^iv	74.52 (13)	O1B—GeB—Ca^x	116.25 (10)
Cu^iv—Ca—GeB^iv	71.68 (4)	O3B—GeB—Ca^x	43.4 (2)
GeB^ii—Ca—GeB^iv	96.38 (5)	O3B^x—GeB—Ca^x	48.96 (19)
O2A—Ca—Cu	34.75 (4)	O2B^ii—GeB—Ca^x	129.36 (17)
O1A^i—Ca—Cu	77.38 (15)	Cu^ii—GeB—Ca^x	120.76 (4)
O1B^ii—Ca—Cu	34.61 (12)	Ca^ii—GeB—Ca^x	148.99 (4)
O3A^iii—Ca—Cu	125.02 (14)	Ca^viii—GeB—Ca^x	83.84 (5)
O3B^iii—Ca—Cu	150.27 (10)	O2B—GeB—Ca	78.93 (17)
O2B^iv—Ca—Cu	124.96 (15)	O1B—GeB—Ca	144.39 (16)
O3B—Ca—Cu	90.44 (10)	O3B—GeB—Ca	45.8 (2)
O2B^ii—Ca—Cu	78.21 (12)	O3B^x—GeB—Ca	115.27 (12)
Cu^iv—Ca—Cu	105.35 (5)	O2B^ii—GeB—Ca	58.80 (11)
GeB^ii—Ca—Cu	52.43 (3)	Cu^ii—GeB—Ca	105.61 (4)
GeB^iv—Ca—Cu	148.39 (6)	Ca^ii—GeB—Ca	128.84 (4)
O1B^ii—Cu—O1A^v	175.88 (12)	Ca^viii—GeB—Ca	98.47 (4)
O1B^ii—Cu—O2A	87.64 (11)	Ca^x—GeB—Ca	81.08 (5)
O1A^v—Cu—O2A	94.41 (17)	GeA—O1A—Cu^v	120.5 (3)
O1B^ii—Cu—O1B^vi	91.97 (18)	GeA—O1A—Cu^xi	112.6 (2)
O1A^v—Cu—O1B^vi	85.5 (2)	Cu^v—O1A—Cu^xi	93.08 (14)
O2A—Cu—O1B^vi	171.47 (19)	GeA—O1A—Ca^i	131.04 (18)
O1B^ii—Cu—O1A^vii	80.66 (13)	Cu^v—O1A—Ca^i	92.79 (14)
O1A^v—Cu—O1A^vii	102.17 (15)	Cu^xi—O1A—Ca^i	98.93 (15)
O2A—Cu—O1A^vii	105.70 (17)	GeB—O1B—Cu^ii	106.55 (14)
O1B^vi—Cu—O1A^vii	82.63 (11)	GeB—O1B—Cu^xii	138.4 (2)
O1B^ii—Cu—O2B	76.46 (17)	Cu^ii—O1B—Cu^xii	99.20 (17)
O1A^v—Cu—O2B	99.91 (18)	GeB—O1B—Ca^ii	103.41 (12)
O2A—Cu—O2B	91.2 (2)	Cu^ii—O1B—Ca^ii	99.33 (17)
O1B^vi—Cu—O2B	80.42 (18)	Cu^xii—O1B—Ca^ii	103.99 (10)
O1A^vii—Cu—O2B	150.87 (18)	GeA—O2A—Cu	133.42 (15)
O1B^ii—Cu—GeB^ii	34.55 (7)	GeA—O2A—Ca	118.34 (13)
O1A^v—Cu—GeB^ii	141.35 (10)	Cu—O2A—Ca	102.96 (10)
O2A—Cu—GeB^ii	102.27 (11)	GeB—O2B—GeB^ii	98.7 (3)
O1B^vi—Cu—GeB^ii	73.07 (15)	GeB—O2B—Cu	132.5 (3)
O1A^vii—Cu—GeB^ii	106.34 (10)	GeB^ii—O2B—Cu	80.11 (13)
O2B—Cu—GeB^ii	45.84 (16)	GeB—O2B—Ca^viii	101.9 (3)
O1B^ii—Cu—Ca^viii	126.88 (7)	GeB^ii—O2B—Ca^viii	158.07 (16)
O1A^v—Cu—Ca^viii	49.85 (7)	Cu—O2B—Ca^viii	80.39 (14)
O2A—Cu—Ca^viii	86.16 (14)	GeB—O2B—Ca^ii	83.32 (9)
O1B^vi—Cu—Ca^viii	87.27 (10)	GeB^ii—O2B—Ca^ii	83.96 (17)
O1A^vii—Cu—Ca^viii	151.08 (13)	Cu—O2B—Ca^ii	142.4 (2)
O2B—Cu—Ca^viii	51.04 (16)	Ca^viii—O2B—Ca^ii	105.9 (2)
GeB^ii—Cu—Ca^viii	96.39 (5)	GeA^iii—O3A—GeA	126.42 (12)
O1B^ii—Cu—Ca	46.05 (7)	GeA^iii—O3A—Ca^x	120.22 (11)
O1A^v—Cu—Ca	135.31 (16)	GeA—O3A—Ca^x	113.31 (9)
O2A—Cu—Ca	42.29 (7)	GeB—O3B—GeB^iii	122.5 (3)
O1B^vi—Cu—Ca	135.34 (15)	GeB—O3B—Ca^x	107.4 (2)
O1A^vii—Cu—Ca	100.83 (13)	GeB^iii—O3B—Ca^x	99.2 (2)
O2B—Cu—Ca	75.75 (16)	GeB—O3B—Ca	105.5 (3)
GeB^ii—Cu—Ca	63.16 (4)	GeB^iii—O3B—Ca	98.5 (2)
Ca^viii—Cu—Ca	105.35 (5)	Ca^x—O3B—Ca	125.2 (2)
O1B^ii—Cu—Ca^ix	78.77 (7)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, −y+1/2, z+1/2; (iv) x, y, z+1; (v) −x, −y+1, −z; (vi) −x+1, y+1/2, −z+1/2; (vii) −x, y+1/2, −z+1/2; (viii) x, y, z−1; (ix) x, −y+3/2, z−1/2; (x) x, −y+1/2, z−1/2; (xi) −x, y−1/2, −z+1/2; (xii) −x+1, y−1/2, −z+1/2.

(cacu_612K)

Crystal data

CaCuGe2O6	F(000) = 644
Mr = 344.8	Dx = 4.812 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 3171 reflections
a = 10.2150 (12) Å	θ = 2.1–27.7°
b = 9.2455 (7) Å	µ = 18.01 mm^−1
c = 5.2407 (6) Å	T = 612 K
β = 105.928 (12)°	Cuboid, pale green
V = 475.94 (9) Å^3	0.14 × 0.13 × 0.10 mm
Z = 4

Data collection

STOE IPDS 1 diffractometer	1037 independent reflections
Plane graphite monochromator	777 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm^-1	Rint = 0.057
rotation method scans	θmax = 27.8°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) X-SHAPE (Stoe & Cie, 1996)	h = −13→13
Tmin = 0.094, Tmax = 0.158	k = −12→12
4729 measured reflections	l = −6→6

Refinement

Refinement on F^2	2 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.031P)^2 + 2.5799P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.047	(Δ/σ)max < 0.001
wR(F^2) = 0.084	Δρmax = 0.96 e Å^−3
S = 1.11	Δρmin = −0.85 e Å^−3
1037 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
92 parameters	Extinction coefficient: 0.0060 (7)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0.28070 (19)	0.4520 (2)	0.8025 (4)	0.0170 (4)
Cu	0.22927 (11)	0.66038 (12)	0.2552 (2)	0.0132 (3)
GeA	0.04820 (8)	0.34931 (10)	0.21095 (18)	0.0096 (2)
GeB	0.48906 (9)	0.34984 (11)	0.3875 (2)	0.0129 (3)
O1A	−0.1271 (5)	0.3601 (4)	0.1163 (3)	0.0151 (13)
O1B	0.6579 (5)	0.3204 (6)	0.3817 (5)	0.0105 (13)
O2A	0.1428 (6)	0.4915 (5)	0.3741 (13)	0.0182 (16)
O2B	0.4308 (7)	0.5190 (7)	0.2569 (9)	0.0241 (17)
O3A	0.1038 (5)	0.1969 (4)	0.4275 (9)	0.0148 (14)
O3B	0.4003 (6)	0.2531 (7)	0.5801 (14)	0.0150 (14)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca	0.0204 (9)	0.0144 (8)	0.0162 (10)	0.0015 (8)	0.0048 (8)	0.0037 (8)
Cu	0.0153 (5)	0.0124 (5)	0.0101 (6)	−0.0024 (4)	0.0004 (4)	−0.0001 (4)
GeA	0.0094 (4)	0.0093 (4)	0.0096 (5)	−0.0006 (3)	0.0018 (3)	−0.0004 (4)
GeB	0.0112 (4)	0.0103 (4)	0.0189 (5)	0.0014 (4)	0.0070 (4)	0.0034 (4)
O1A	0.015 (3)	0.018 (3)	0.011 (3)	0.005 (3)	0.002 (3)	0.001 (3)
O1B	0.013 (3)	0.007 (3)	0.012 (3)	0.002 (2)	0.004 (2)	0.001 (2)
O2A	0.025 (4)	0.009 (3)	0.017 (4)	−0.012 (2)	−0.001 (3)	−0.005 (2)
O2B	0.039 (4)	0.016 (3)	0.016 (4)	0.004 (3)	0.005 (3)	0.002 (3)
O3A	0.017 (3)	0.017 (3)	0.012 (4)	0.001 (2)	0.007 (3)	0.003 (3)
O3B	0.013 (3)	0.016 (3)	0.018 (4)	−0.003 (2)	0.009 (3)	0.001 (3)

Geometric parameters (Å, º)

Ca—O2A	2.329 (7)	GeA—O3A	1.800 (2)
Ca—O1A^i	2.455 (7)	GeA—Ca^x	3.607 (2)
Ca—O1B^ii	2.466 (6)	GeB—O2B	1.745 (7)
Ca—O3B^iii	2.496 (7)	GeB—O1B	1.755 (6)
Ca—O3A^iii	2.498 (2)	GeB—O3B	1.773 (7)
Ca—O2B^iv	2.530 (2)	GeB—O3B^x	1.877 (7)
Ca—O3B	2.648 (7)	GeB—O2B^ii	2.185 (4)
Ca—O2B^ii	3.059 (9)	GeB—Cu^ii	2.9727 (14)
Ca—Cu^iv	3.209 (2)	GeB—Ca^ii	3.341 (2)
Ca—GeB^ii	3.341 (2)	GeB—Ca^viii	3.353 (2)
Ca—GeB^iv	3.353 (2)	GeB—Ca^x	3.464 (2)
Ca—Cu	3.374 (2)	O1A—Cu^v	1.9491 (11)
Cu—O1B^ii	1.9436 (11)	O1A—Cu^xi	2.3108 (10)
Cu—O1A^v	1.9491 (11)	O1A—Ca^i	2.455 (7)
Cu—O2A	1.977 (6)	O1B—Cu^ii	1.9436 (11)
Cu—O1B^vi	2.118 (6)	O1B—Cu^xii	2.118 (6)
Cu—O1A^vii	2.3108 (10)	O1B—Ca^ii	2.466 (6)
Cu—O2B	2.436 (8)	O2B—GeB^ii	2.185 (4)
Cu—GeB^ii	2.9727 (14)	O2B—Ca^viii	2.530 (2)
Cu—Ca^viii	3.209 (2)	O2B—Ca^ii	3.059 (9)
Cu—Ca^ix	3.620 (2)	O3A—GeA^iii	1.782 (3)
GeA—O2A	1.714 (2)	O3A—Ca^x	2.498 (2)
GeA—O1A	1.725 (5)	O3B—GeB^iii	1.877 (7)
GeA—O3A^x	1.782 (3)	O3B—Ca^x	2.496 (7)
O2A—Ca—O1A^i	79.06 (18)	O1A^v—Cu—Ca^ix	101.10 (12)
O2A—Ca—O1B^ii	68.94 (13)	O2A—Cu—Ca^ix	146.0 (2)
O1A^i—Ca—O1B^ii	73.00 (16)	O1B^vi—Cu—Ca^ix	41.36 (17)
O2A—Ca—O3B^iii	138.7 (2)	O1A^vii—Cu—Ca^ix	42.07 (16)
O1A^i—Ca—O3B^iii	132.1 (2)	O2B—Cu—Ca^ix	115.10 (17)
O1B^ii—Ca—O3B^iii	137.7 (2)	GeB^ii—Cu—Ca^ix	83.75 (4)
O2A—Ca—O3A^iii	92.8 (2)	Ca^viii—Cu—Ca^ix	126.49 (7)
O1A^i—Ca—O3A^iii	78.57 (13)	Ca—Cu—Ca^ix	121.40 (7)
O1B^ii—Ca—O3A^iii	148.5 (2)	O2A—GeA—O1A	119.8 (3)
O3B^iii—Ca—O3A^iii	72.7 (2)	O2A—GeA—O3A^x	109.6 (3)
O2A—Ca—O2B^iv	156.8 (2)	O1A—GeA—O3A^x	108.5 (2)
O1A^i—Ca—O2B^iv	85.10 (19)	O2A—GeA—O3A	104.4 (3)
O1B^ii—Ca—O2B^iv	90.35 (19)	O1A—GeA—O3A	110.47 (18)
O3B^iii—Ca—O2B^iv	64.2 (2)	O3A^x—GeA—O3A	102.71 (15)
O3A^iii—Ca—O2B^iv	100.6 (2)	O2A—GeA—Ca	36.2 (2)
O2A—Ca—O3B	85.1 (2)	O1A—GeA—Ca	129.89 (14)
O1A^i—Ca—O3B	164.07 (17)	O3A^x—GeA—Ca	120.82 (16)
O1B^ii—Ca—O3B	102.9 (2)	O3A—GeA—Ca	68.4 (2)
O3B^iii—Ca—O3B	61.17 (9)	O2A—GeA—Ca^x	105.4 (2)
O3A^iii—Ca—O3B	100.77 (18)	O1A—GeA—Ca^x	132.59 (14)
O2B^iv—Ca—O3B	110.5 (2)	O3A^x—GeA—Ca^x	65.0 (2)
O2A—Ca—O2B^ii	103.5 (2)	O3A—GeA—Ca^x	39.58 (9)
O1A^i—Ca—O2B^ii	129.44 (15)	Ca—GeA—Ca^x	80.14 (5)
O1B^ii—Ca—O2B^ii	61.97 (19)	O2B—GeB—O1B	111.3 (3)
O3B^iii—Ca—O2B^ii	78.1 (2)	O2B—GeB—O3B	120.2 (4)
O3A^iii—Ca—O2B^ii	149.5 (2)	O1B—GeB—O3B	126.2 (3)
O2B^iv—Ca—O2B^ii	73.9 (3)	O2B—GeB—O3B^x	94.9 (2)
O3B—Ca—O2B^ii	56.10 (18)	O1B—GeB—O3B^x	98.7 (2)
O2A—Ca—Cu^iv	116.12 (18)	O3B—GeB—O3B^x	91.8 (2)
O1A^i—Ca—Cu^iv	37.34 (4)	O2B—GeB—O2B^ii	81.07 (17)
O1B^ii—Ca—Cu^iv	83.57 (13)	O1B—GeB—O2B^ii	87.8 (2)
O3B^iii—Ca—Cu^iv	100.28 (18)	O3B—GeB—O2B^ii	85.7 (3)
O3A^iii—Ca—Cu^iv	81.96 (8)	O3B^x—GeB—O2B^ii	173.3 (3)
O2B^iv—Ca—Cu^iv	48.48 (18)	O2B—GeB—Cu^ii	116.26 (19)
O3B—Ca—Cu^iv	158.58 (16)	O1B—GeB—Cu^ii	38.73 (8)
O2B^ii—Ca—Cu^iv	112.36 (12)	O3B—GeB—Cu^ii	100.5 (2)
O2A—Ca—GeB^ii	85.18 (17)	O3B^x—GeB—Cu^ii	132.9 (2)
O1A^i—Ca—GeB^ii	101.51 (7)	O2B^ii—GeB—Cu^ii	53.8 (2)
O1B^ii—Ca—GeB^ii	30.73 (14)	O2B—GeB—Ca^ii	65.4 (3)
O3B^iii—Ca—GeB^ii	108.56 (17)	O1B—GeB—Ca^ii	45.90 (19)
O3A^iii—Ca—GeB^ii	177.95 (13)	O3B—GeB—Ca^ii	163.3 (2)
O2B^iv—Ca—GeB^ii	81.5 (2)	O3B^x—GeB—Ca^ii	103.7 (2)
O3B—Ca—GeB^ii	78.58 (15)	O2B^ii—GeB—Ca^ii	79.7 (2)
O2B^ii—Ca—GeB^ii	31.25 (13)	Cu^ii—GeB—Ca^ii	64.30 (4)
Cu^iv—Ca—GeB^ii	99.36 (6)	O2B—GeB—Ca^viii	47.64 (10)
O2A—Ca—GeB^iv	171.92 (16)	O1B—GeB—Ca^viii	114.09 (12)
O1A^i—Ca—GeB^iv	108.44 (8)	O3B—GeB—Ca^viii	111.5 (2)
O1B^ii—Ca—GeB^iv	115.62 (8)	O3B^x—GeB—Ca^viii	47.3 (2)
O3B^iii—Ca—GeB^iv	33.55 (16)	O2B^ii—GeB—Ca^viii	128.23 (18)
O3A^iii—Ca—GeB^iv	85.88 (14)	Cu^ii—GeB—Ca^viii	147.87 (5)
O2B^iv—Ca—GeB^iv	30.64 (16)	Ca^ii—GeB—Ca^viii	83.98 (5)
O3B—Ca—GeB^iv	87.31 (16)	O2B—GeB—Ca^x	122.7 (2)
O2B^ii—Ca—GeB^iv	74.34 (11)	O1B—GeB—Ca^x	116.43 (19)
Cu^iv—Ca—GeB^iv	71.63 (5)	O3B—GeB—Ca^x	43.5 (2)
GeB^ii—Ca—GeB^iv	96.02 (5)	O3B^x—GeB—Ca^x	49.1 (2)
O2A—Ca—Cu	34.84 (13)	O2B^ii—GeB—Ca^x	129.0 (2)
O1A^i—Ca—Cu	77.63 (6)	Cu^ii—GeB—Ca^x	120.65 (5)
O1B^ii—Ca—Cu	34.66 (5)	Ca^ii—GeB—Ca^x	149.47 (5)
O3B^iii—Ca—Cu	150.03 (19)	Ca^viii—GeB—Ca^x	84.03 (6)
O3A^iii—Ca—Cu	125.63 (15)	O2B—GeB—Ca	78.8 (3)
O2B^iv—Ca—Cu	124.96 (18)	O1B—GeB—Ca	143.75 (10)
O3B—Ca—Cu	90.30 (17)	O3B—GeB—Ca	45.7 (2)
O2B^ii—Ca—Cu	78.06 (12)	O3B^x—GeB—Ca	115.5 (2)
Cu^iv—Ca—Cu	105.48 (6)	O2B^ii—GeB—Ca	58.6 (2)
GeB^ii—Ca—Cu	52.54 (4)	Cu^ii—GeB—Ca	105.13 (5)
GeB^iv—Ca—Cu	148.19 (7)	Ca^ii—GeB—Ca	128.60 (4)
O1B^ii—Cu—O1A^v	176.2 (3)	Ca^viii—GeB—Ca	98.50 (5)
O1B^ii—Cu—O2A	87.7 (2)	Ca^x—GeB—Ca	80.98 (6)
O1A^v—Cu—O2A	94.29 (17)	GeA—O1A—Cu^v	120.7 (3)
O1B^ii—Cu—O1B^vi	92.08 (17)	GeA—O1A—Cu^xi	112.7 (2)
O1A^v—Cu—O1B^vi	85.51 (8)	Cu^v—O1A—Cu^xi	93.02 (6)
O2A—Cu—O1B^vi	172.0 (3)	GeA—O1A—Ca^i	130.81 (15)
O1B^ii—Cu—O1A^vii	80.52 (18)	Cu^v—O1A—Ca^i	92.8 (2)
O1A^v—Cu—O1A^vii	102.0 (2)	Cu^xi—O1A—Ca^i	98.83 (19)
O2A—Cu—O1A^vii	105.2 (3)	GeB—O1B—Cu^ii	106.9 (3)
O1B^vi—Cu—O1A^vii	82.6 (2)	GeB—O1B—Cu^xii	138.0 (3)
O1B^ii—Cu—O2B	76.8 (2)	Cu^ii—O1B—Cu^xii	99.4 (2)
O1A^v—Cu—O2B	99.9 (2)	GeB—O1B—Ca^ii	103.4 (2)
O2A—Cu—O2B	91.5 (3)	Cu^ii—O1B—Ca^ii	99.2 (2)
O1B^vi—Cu—O2B	80.7 (2)	Cu^xii—O1B—Ca^ii	104.1 (3)
O1A^vii—Cu—O2B	151.21 (16)	GeA—O2A—Cu	133.5 (4)
O1B^ii—Cu—GeB^ii	34.39 (19)	GeA—O2A—Ca	118.0 (3)
O1A^v—Cu—GeB^ii	141.86 (18)	Cu—O2A—Ca	102.89 (15)
O2A—Cu—GeB^ii	102.43 (19)	GeB—O2B—GeB^ii	98.93 (17)
O1B^vi—Cu—GeB^ii	73.32 (8)	GeB—O2B—Cu	132.8 (5)
O1A^vii—Cu—GeB^ii	106.15 (9)	GeB^ii—O2B—Cu	79.9 (2)
O2B—Cu—GeB^ii	46.36 (8)	GeB—O2B—Ca^viii	101.7 (2)
O1B^ii—Cu—Ca^viii	127.25 (19)	GeB^ii—O2B—Ca^viii	158.0 (3)
O1A^v—Cu—Ca^viii	49.82 (19)	Cu—O2B—Ca^viii	80.48 (17)
O2A—Cu—Ca^viii	86.4 (2)	GeB—O2B—Ca^ii	83.3 (3)
O1B^vi—Cu—Ca^viii	87.39 (15)	GeB^ii—O2B—Ca^ii	83.8 (2)
O1A^vii—Cu—Ca^viii	150.92 (5)	Cu—O2B—Ca^ii	142.1 (3)
O2B—Cu—Ca^viii	51.04 (7)	Ca^viii—O2B—Ca^ii	106.1 (3)
GeB^ii—Cu—Ca^viii	96.90 (5)	GeA^iii—O3A—GeA	126.54 (16)
O1B^ii—Cu—Ca	46.18 (18)	GeA^iii—O3A—Ca^x	120.36 (12)
O1A^v—Cu—Ca	135.17 (9)	GeA—O3A—Ca^x	113.08 (15)
O2A—Cu—Ca	42.28 (16)	GeB—O3B—GeB^iii	122.9 (3)
O1B^vi—Cu—Ca	135.60 (6)	GeB—O3B—Ca^x	107.2 (3)
O1A^vii—Cu—Ca	100.70 (10)	GeB^iii—O3B—Ca^x	99.1 (3)
O2B—Cu—Ca	75.90 (17)	GeB—O3B—Ca	105.7 (3)
GeB^ii—Cu—Ca	63.15 (4)	GeB^iii—O3B—Ca	98.5 (3)
Ca^viii—Cu—Ca	105.48 (6)	Ca^x—O3B—Ca	125.0 (3)
O1B^ii—Cu—Ca^ix	78.85 (17)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, −y+1/2, z+1/2; (iv) x, y, z+1; (v) −x, −y+1, −z; (vi) −x+1, y+1/2, −z+1/2; (vii) −x, y+1/2, −z+1/2; (viii) x, y, z−1; (ix) x, −y+3/2, z−1/2; (x) x, −y+1/2, z−1/2; (xi) −x, y−1/2, −z+1/2; (xii) −x+1, y−1/2, −z+1/2.

(cacu_629K)

Crystal data

CaCuGe2O6	F(000) = 644
Mr = 344.8	Dx = 4.808 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 3292 reflections
a = 10.2165 (12) Å	θ = 2.1–27.7°
b = 9.2483 (7) Å	µ = 18.22 mm^−1
c = 5.2429 (6) Å	T = 629 K
β = 105.942 (12)°	Cuboid, pale green
V = 476.32 (9) Å^3	0.14 × 0.13 × 0.10 mm
Z = 4

Data collection

STOE IPDS 1 diffractometer	1053 independent reflections
Plane graphite monochromator	778 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm^-1	Rint = 0.060
rotation method scans	θmax = 27.9°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) X-SHAPE (Stoe & Cie, 1996)	h = −13→13
Tmin = 0.094, Tmax = 0.158	k = −12→12
5005 measured reflections	l = −6→6

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0265P)^2 + 3.3784P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.047	(Δ/σ)max < 0.001
wR(F^2) = 0.085	Δρmax = 0.97 e Å^−3
S = 1.16	Δρmin = −0.96 e Å^−3
1053 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
92 parameters	Extinction coefficient: 0.0055 (6)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0.2804 (2)	0.4521 (2)	0.8019 (4)	0.0177 (4)
Cu	0.22939 (11)	0.66019 (12)	0.2549 (2)	0.0140 (3)
GeA	0.04816 (8)	0.34923 (11)	0.21112 (19)	0.0103 (2)
GeB	0.48893 (9)	0.34985 (11)	0.3863 (2)	0.0139 (3)
O1A	−0.1273 (2)	0.3598 (2)	0.1155 (8)	0.0156 (14)
O1B	0.6578 (2)	0.3205 (2)	0.3822 (3)	0.0128 (14)
O2A	0.1423 (5)	0.4914 (5)	0.3732 (8)	0.0210 (17)
O2B	0.4306 (5)	0.5190 (7)	0.2560 (16)	0.0233 (17)
O3A	0.1038 (6)	0.1975 (7)	0.4284 (15)	0.0160 (15)
O3B	0.4003 (6)	0.2539 (8)	0.5785 (15)	0.0170 (15)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca	0.0207 (9)	0.0149 (8)	0.0172 (10)	0.0004 (8)	0.0048 (8)	0.0036 (8)
Cu	0.0159 (5)	0.0128 (5)	0.0112 (6)	−0.0028 (5)	0.0000 (4)	0.0003 (4)
GeA	0.0099 (4)	0.0095 (4)	0.0107 (5)	−0.0006 (4)	0.0016 (3)	−0.0006 (4)
GeB	0.0119 (5)	0.0106 (5)	0.0206 (5)	0.0016 (4)	0.0068 (4)	0.0045 (4)
O1A	0.013 (3)	0.018 (3)	0.015 (3)	0.004 (3)	0.003 (3)	0.000 (3)
O1B	0.017 (3)	0.010 (3)	0.013 (4)	0.002 (2)	0.006 (3)	0.004 (2)
O2A	0.027 (4)	0.012 (3)	0.021 (4)	−0.011 (3)	0.002 (3)	−0.001 (3)
O2B	0.036 (4)	0.015 (3)	0.019 (4)	0.005 (3)	0.008 (3)	0.004 (3)
O3A	0.015 (3)	0.016 (3)	0.018 (4)	0.005 (2)	0.008 (3)	0.003 (3)
O3B	0.012 (3)	0.023 (4)	0.017 (4)	−0.006 (2)	0.007 (3)	0.001 (3)

Geometric parameters (Å, º)

Ca—O2A	2.331 (2)	GeA—O3A	1.799 (7)
Ca—O1A^i	2.4563 (19)	GeA—Ca^x	3.605 (2)
Ca—O1B^ii	2.467 (2)	GeB—O2B	1.745 (6)
Ca—O3B^iii	2.501 (7)	GeB—O1B	1.753 (2)
Ca—O3A^iii	2.502 (7)	GeB—O3B	1.768 (7)
Ca—O2B^iv	2.530 (8)	GeB—O3B^x	1.882 (7)
Ca—O3B	2.650 (8)	GeB—O2B^ii	2.195 (8)
Ca—O2B^ii	3.062 (5)	GeB—Cu^ii	2.9759 (14)
Ca—Cu^iv	3.209 (3)	GeB—Ca^ii	3.341 (2)
Ca—GeB^ii	3.341 (2)	GeB—Ca^viii	3.352 (2)
Ca—GeB^iv	3.352 (2)	GeB—Ca^x	3.466 (2)
Ca—Cu	3.373 (2)	O1A—Cu^v	1.944 (4)
Cu—O1B^ii	1.9433 (11)	O1A—Cu^xi	2.3120 (10)
Cu—O1A^v	1.944 (4)	O1A—Ca^i	2.4563 (19)
Cu—O2A	1.9787 (10)	O1B—Cu^ii	1.9433 (11)
Cu—O1B^vi	2.1208 (10)	O1B—Cu^xii	2.1208 (10)
Cu—O1A^vii	2.3120 (10)	O1B—Ca^ii	2.467 (2)
Cu—O2B	2.4343 (11)	O2B—GeB^ii	2.195 (8)
Cu—GeB^ii	2.9759 (14)	O2B—Ca^viii	2.530 (8)
Cu—Ca^viii	3.209 (3)	O2B—Ca^ii	3.062 (5)
Cu—Ca^ix	3.622 (2)	O3A—GeA^iii	1.781 (8)
GeA—O2A	1.711 (4)	O3A—Ca^x	2.502 (7)
GeA—O1A	1.7266 (19)	O3B—GeB^iii	1.882 (7)
GeA—O3A^x	1.781 (8)	O3B—Ca^x	2.501 (7)
O2A—Ca—O1A^i	79.3 (2)	O1A^v—Cu—Ca^ix	100.93 (8)
O2A—Ca—O1B^ii	69.01 (9)	O2A—Cu—Ca^ix	145.9 (2)
O1A^i—Ca—O1B^ii	73.07 (8)	O1B^vi—Cu—Ca^ix	41.37 (7)
O2A—Ca—O3B^iii	138.5 (2)	O1A^vii—Cu—Ca^ix	42.07 (6)
O1A^i—Ca—O3B^iii	132.2 (2)	O2B—Cu—Ca^ix	115.17 (18)
O1B^ii—Ca—O3B^iii	137.61 (18)	GeB^ii—Cu—Ca^ix	83.79 (4)
O2A—Ca—O3A^iii	93.03 (18)	Ca^viii—Cu—Ca^ix	126.49 (7)
O1A^i—Ca—O3A^iii	78.75 (17)	Ca—Cu—Ca^ix	121.42 (7)
O1B^ii—Ca—O3A^iii	148.79 (18)	O2A—GeA—O1A	119.9 (3)
O3B^iii—Ca—O3A^iii	72.5 (2)	O2A—GeA—O3A^x	109.6 (3)
O2A—Ca—O2B^iv	156.8 (2)	O1A—GeA—O3A^x	108.4 (2)
O1A^i—Ca—O2B^iv	84.93 (11)	O2A—GeA—O3A	104.4 (2)
O1B^ii—Ca—O2B^iv	90.29 (18)	O1A—GeA—O3A	110.5 (2)
O3B^iii—Ca—O2B^iv	64.3 (2)	O3A^x—GeA—O3A	102.7 (2)
O3A^iii—Ca—O2B^iv	100.4 (2)	O2A—GeA—Ca	36.34 (9)
O2A—Ca—O3B	85.0 (3)	O1A—GeA—Ca	130.04 (14)
O1A^i—Ca—O3B	164.2 (2)	O3A^x—GeA—Ca	120.8 (2)
O1B^ii—Ca—O3B	102.57 (18)	O3A—GeA—Ca	68.2 (2)
O3B^iii—Ca—O3B	61.13 (9)	O2A—GeA—Ca^x	105.6 (2)
O3A^iii—Ca—O3B	100.9 (2)	O1A—GeA—Ca^x	132.46 (10)
O2B^iv—Ca—O3B	110.52 (16)	O3A^x—GeA—Ca^x	64.7 (2)
O2A—Ca—O2B^ii	103.6 (2)	O3A—GeA—Ca^x	39.8 (2)
O1A^i—Ca—O2B^ii	129.31 (14)	Ca—GeA—Ca^x	80.25 (5)
O1B^ii—Ca—O2B^ii	61.92 (13)	O2B—GeB—O1B	111.4 (2)
O3B^iii—Ca—O2B^ii	78.0 (2)	O2B—GeB—O3B	120.0 (3)
O3A^iii—Ca—O2B^ii	149.2 (2)	O1B—GeB—O3B	126.1 (2)
O2B^iv—Ca—O2B^ii	73.7 (2)	O2B—GeB—O3B^x	95.1 (3)
O3B—Ca—O2B^ii	56.02 (19)	O1B—GeB—O3B^x	98.9 (2)
O2A—Ca—Cu^iv	116.2 (2)	O3B—GeB—O3B^x	91.8 (2)
O1A^i—Ca—Cu^iv	37.23 (10)	O2B—GeB—O2B^ii	81.2 (3)
O1B^ii—Ca—Cu^iv	83.63 (6)	O1B—GeB—O2B^ii	87.55 (10)
O3B^iii—Ca—Cu^iv	100.42 (19)	O3B—GeB—O2B^ii	85.4 (3)
O3A^iii—Ca—Cu^iv	81.95 (18)	O3B^x—GeB—O2B^ii	173.4 (2)
O2B^iv—Ca—Cu^iv	48.44 (6)	O2B—GeB—Cu^ii	116.2 (2)
O3B—Ca—Cu^iv	158.57 (17)	O1B—GeB—Cu^ii	38.61 (5)
O2B^ii—Ca—Cu^iv	112.20 (14)	O3B—GeB—Cu^ii	100.5 (2)
O2A—Ca—GeB^ii	85.34 (10)	O3B^x—GeB—Cu^ii	132.9 (2)
O1A^i—Ca—GeB^ii	101.44 (7)	O2B^ii—GeB—Cu^ii	53.63 (5)
O1B^ii—Ca—GeB^ii	30.69 (5)	O2B—GeB—Ca^ii	65.51 (18)
O3B^iii—Ca—GeB^ii	108.41 (17)	O1B—GeB—Ca^ii	45.93 (8)
O3A^iii—Ca—GeB^ii	178.28 (18)	O3B—GeB—Ca^ii	163.2 (2)
O2B^iv—Ca—GeB^ii	81.29 (17)	O3B^x—GeB—Ca^ii	103.8 (2)
O3B—Ca—GeB^ii	78.43 (16)	O2B^ii—GeB—Ca^ii	79.65 (19)
O2B^ii—Ca—GeB^ii	31.25 (12)	Cu^ii—GeB—Ca^ii	64.25 (4)
Cu^iv—Ca—GeB^ii	99.24 (6)	O2B—GeB—Ca^viii	47.7 (3)
O2A—Ca—GeB^iv	171.9 (2)	O1B—GeB—Ca^viii	114.41 (8)
O1A^i—Ca—GeB^iv	108.31 (11)	O3B—GeB—Ca^viii	111.5 (2)
O1B^ii—Ca—GeB^iv	115.54 (7)	O3B^x—GeB—Ca^viii	47.5 (2)
O3B^iii—Ca—GeB^iv	33.70 (17)	O2B^ii—GeB—Ca^viii	128.32 (15)
O3A^iii—Ca—GeB^iv	85.71 (17)	Cu^ii—GeB—Ca^viii	148.02 (6)
O2B^iv—Ca—GeB^iv	30.65 (13)	Ca^ii—GeB—Ca^viii	84.17 (5)
O3B—Ca—GeB^iv	87.36 (16)	O2B—GeB—Ca^x	122.7 (2)
O2B^ii—Ca—GeB^iv	74.16 (15)	O1B—GeB—Ca^x	116.53 (11)
Cu^iv—Ca—GeB^iv	71.59 (5)	O3B—GeB—Ca^x	43.5 (2)
GeB^ii—Ca—GeB^iv	95.83 (5)	O3B^x—GeB—Ca^x	49.1 (2)
O2A—Ca—Cu	34.90 (5)	O2B^ii—GeB—Ca^x	128.8 (2)
O1A^i—Ca—Cu	77.80 (9)	Cu^ii—GeB—Ca^x	120.63 (5)
O1B^ii—Ca—Cu	34.67 (4)	Ca^ii—GeB—Ca^x	149.64 (5)
O3B^iii—Ca—Cu	149.78 (19)	Ca^viii—GeB—Ca^x	84.05 (6)
O3A^iii—Ca—Cu	125.91 (17)	O2B—GeB—Ca	78.7 (2)
O2B^iv—Ca—Cu	124.92 (18)	O1B—GeB—Ca	143.47 (7)
O3B—Ca—Cu	90.06 (17)	O3B—GeB—Ca	45.5 (2)
O2B^ii—Ca—Cu	78.10 (15)	O3B^x—GeB—Ca	115.5 (2)
Cu^iv—Ca—Cu	105.57 (6)	O2B^ii—GeB—Ca	58.53 (13)
GeB^ii—Ca—Cu	52.61 (4)	Cu^ii—GeB—Ca	104.96 (5)
GeB^iv—Ca—Cu	148.09 (7)	Ca^ii—GeB—Ca	128.54 (5)
O1B^ii—Cu—O1A^v	176.28 (9)	Ca^viii—GeB—Ca	98.46 (5)
O1B^ii—Cu—O2A	87.83 (14)	Ca^x—GeB—Ca	80.91 (6)
O1A^v—Cu—O2A	94.26 (12)	GeA—O1A—Cu^v	120.93 (19)
O1B^ii—Cu—O1B^vi	92.08 (8)	GeA—O1A—Cu^xi	112.69 (11)
O1A^v—Cu—O1B^vi	85.43 (7)	Cu^v—O1A—Cu^xi	93.23 (12)
O2A—Cu—O1B^vi	172.1 (2)	GeA—O1A—Ca^i	130.48 (18)
O1B^ii—Cu—O1A^vii	80.38 (11)	Cu^v—O1A—Ca^i	92.91 (11)
O1A^v—Cu—O1A^vii	102.00 (11)	Cu^xi—O1A—Ca^i	98.83 (9)
O2A—Cu—O1A^vii	105.0 (2)	GeB—O1B—Cu^ii	107.14 (9)
O1B^vi—Cu—O1A^vii	82.67 (11)	GeB—O1B—Cu^xii	137.79 (13)
O1B^ii—Cu—O2B	76.9 (2)	Cu^ii—O1B—Cu^xii	99.48 (7)
O1A^v—Cu—O2B	99.9 (2)	GeB—O1B—Ca^ii	103.39 (10)
O2A—Cu—O2B	91.6 (3)	Cu^ii—O1B—Ca^ii	99.09 (11)
O1B^vi—Cu—O2B	80.71 (19)	Cu^xii—O1B—Ca^ii	104.02 (11)
O1A^vii—Cu—O2B	151.20 (19)	GeA—O2A—Cu	133.7 (2)
O1B^ii—Cu—GeB^ii	34.25 (6)	GeA—O2A—Ca	117.87 (16)
O1A^v—Cu—GeB^ii	142.07 (8)	Cu—O2A—Ca	102.74 (12)
O2A—Cu—GeB^ii	102.54 (12)	GeB—O2B—GeB^ii	98.8 (3)
O1B^vi—Cu—GeB^ii	73.44 (5)	GeB—O2B—Cu	132.8 (4)
O1A^vii—Cu—GeB^ii	105.96 (8)	GeB^ii—O2B—Cu	79.83 (15)
O2B—Cu—GeB^ii	46.54 (18)	GeB—O2B—Ca^viii	101.7 (3)
O1B^ii—Cu—Ca^viii	127.35 (7)	GeB^ii—O2B—Ca^viii	158.03 (18)
O1A^v—Cu—Ca^viii	49.86 (8)	Cu—O2B—Ca^viii	80.51 (16)
O2A—Cu—Ca^viii	86.4 (2)	GeB—O2B—Ca^ii	83.25 (10)
O1B^vi—Cu—Ca^viii	87.42 (10)	GeB^ii—O2B—Ca^ii	83.8 (2)
O1A^vii—Cu—Ca^viii	150.98 (12)	Cu—O2B—Ca^ii	142.2 (3)
O2B—Cu—Ca^viii	51.05 (19)	Ca^viii—O2B—Ca^ii	106.3 (2)
GeB^ii—Cu—Ca^viii	97.12 (5)	GeA^iii—O3A—GeA	126.8 (4)
O1B^ii—Cu—Ca	46.24 (8)	GeA^iii—O3A—Ca^x	120.3 (3)
O1A^v—Cu—Ca	135.24 (9)	GeA—O3A—Ca^x	112.9 (4)
O2A—Cu—Ca	42.37 (8)	GeB—O3B—GeB^iii	122.9 (3)
O1B^vi—Cu—Ca	135.69 (5)	GeB—O3B—Ca^x	107.3 (3)
O1A^vii—Cu—Ca	100.51 (13)	GeB^iii—O3B—Ca^x	98.8 (3)
O2B—Cu—Ca	76.04 (19)	GeB—O3B—Ca	106.0 (3)
GeB^ii—Cu—Ca	63.13 (4)	GeB^iii—O3B—Ca	98.4 (3)
Ca^viii—Cu—Ca	105.57 (6)	Ca^x—O3B—Ca	124.8 (3)
O1B^ii—Cu—Ca^ix	78.87 (8)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, −y+1/2, z+1/2; (iv) x, y, z+1; (v) −x, −y+1, −z; (vi) −x+1, y+1/2, −z+1/2; (vii) −x, y+1/2, −z+1/2; (viii) x, y, z−1; (ix) x, −y+3/2, z−1/2; (x) x, −y+1/2, z−1/2; (xi) −x, y−1/2, −z+1/2; (xii) −x+1, y−1/2, −z+1/2.

(cacu_646K)

Crystal data

CaCuGe2O6	F(000) = 644
Mr = 344.8	Dx = 4.805 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2243 reflections
a = 10.2170 (12) Å	θ = 2.1–27.7°
b = 9.2515 (7) Å	µ = 17.98 mm^−1
c = 5.2446 (6) Å	T = 646 K
β = 105.964 (12)°	Cuboid, pale green
V = 476.61 (9) Å^3	0.14 × 0.13 × 0.10 mm
Z = 4

Data collection

STOE IPDS 1 diffractometer	1020 independent reflections
Plane graphite monochromator	764 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm^-1	Rint = 0.060
rotation method scans	θmax = 27.8°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) X-SHAPE (Stoe & Cie, 1996)	h = −13→13
Tmin = 0.094, Tmax = 0.158	k = −12→12
4880 measured reflections	l = −6→6

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.031P)^2 + 3.7693P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.045	(Δ/σ)max < 0.001
wR(F^2) = 0.086	Δρmax = 1.05 e Å^−3
S = 1.10	Δρmin = −1.04 e Å^−3
1020 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
92 parameters	Extinction coefficient: 0.0058 (7)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0.2800 (2)	0.4521 (2)	0.8015 (4)	0.0168 (4)
Cu	0.22967 (11)	0.66017 (13)	0.2548 (2)	0.0126 (3)
GeA	0.04796 (9)	0.34941 (11)	0.21112 (19)	0.0089 (2)
GeB	0.48868 (9)	0.34967 (11)	0.3851 (2)	0.0129 (3)
O1A	−0.1274 (6)	0.3595 (8)	0.1154 (13)	0.0140 (14)
O1B	0.6574 (6)	0.3206 (6)	0.3824 (13)	0.0106 (13)
O2A	0.1427 (8)	0.4920 (7)	0.3743 (16)	0.0210 (18)
O2B	0.4301 (8)	0.5180 (7)	0.2543 (16)	0.0229 (17)
O3A	0.1039 (7)	0.1973 (7)	0.4294 (15)	0.0162 (16)
O3B	0.3999 (7)	0.2542 (8)	0.5773 (15)	0.0161 (15)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca	0.0187 (9)	0.0144 (8)	0.0166 (10)	0.0017 (8)	0.0037 (8)	0.0028 (8)
Cu	0.0138 (5)	0.0108 (5)	0.0106 (6)	−0.0032 (5)	−0.0010 (4)	−0.0002 (4)
GeA	0.0076 (4)	0.0081 (4)	0.0098 (5)	−0.0010 (4)	0.0003 (3)	−0.0009 (4)
GeB	0.0098 (5)	0.0091 (5)	0.0210 (5)	0.0020 (4)	0.0059 (4)	0.0043 (4)
O1A	0.012 (3)	0.015 (3)	0.014 (3)	0.004 (3)	0.002 (3)	−0.002 (3)
O1B	0.013 (3)	0.007 (3)	0.010 (3)	0.001 (2)	0.001 (3)	0.000 (2)
O2A	0.030 (4)	0.012 (3)	0.019 (4)	−0.014 (3)	0.001 (3)	−0.001 (3)
O2B	0.034 (4)	0.012 (3)	0.021 (4)	0.004 (3)	0.005 (3)	0.002 (3)
O3A	0.012 (3)	0.020 (4)	0.017 (4)	0.004 (2)	0.005 (3)	0.004 (3)
O3B	0.014 (3)	0.021 (4)	0.016 (4)	−0.007 (3)	0.008 (3)	0.001 (3)

Geometric parameters (Å, º)

Ca—O2A	2.323 (8)	GeA—O3A	1.805 (7)
Ca—O1A^i	2.456 (7)	GeA—Ca^x	3.607 (2)
Ca—O1B^ii	2.469 (7)	GeB—O2B	1.740 (7)
Ca—O3B^iii	2.502 (7)	GeB—O1B	1.749 (7)
Ca—O3A^iii	2.502 (7)	GeB—O3B	1.767 (7)
Ca—O2B^iv	2.522 (8)	GeB—O3B^x	1.883 (7)
Ca—O3B	2.651 (8)	GeB—O2B^ii	2.214 (8)
Ca—O2B^ii	3.068 (9)	GeB—Cu^ii	2.9777 (15)
Ca—Cu^iv	3.208 (3)	GeB—Ca^ii	3.343 (2)
Ca—GeB^ii	3.343 (2)	GeB—Ca^viii	3.350 (2)
Ca—GeB^iv	3.350 (2)	GeB—Ca^x	3.467 (2)
Ca—Cu	3.373 (2)	O1A—Cu^v	1.944 (6)
Cu—O1B^ii	1.943 (6)	O1A—Cu^xi	2.312 (7)
Cu—O1A^v	1.944 (6)	O1A—Ca^i	2.456 (7)
Cu—O2A	1.978 (7)	O1B—Cu^ii	1.943 (6)
Cu—O1B^vi	2.123 (7)	O1B—Cu^xii	2.123 (7)
Cu—O1A^vii	2.312 (7)	O1B—Ca^ii	2.469 (7)
Cu—O2B	2.434 (8)	O2B—GeB^ii	2.214 (8)
Cu—GeB^ii	2.9777 (15)	O2B—Ca^viii	2.522 (8)
Cu—Ca^viii	3.208 (3)	O2B—Ca^ii	3.068 (9)
Cu—Ca^ix	3.622 (2)	O3A—GeA^iii	1.778 (8)
GeA—O2A	1.718 (7)	O3A—Ca^x	2.502 (7)
GeA—O1A	1.725 (6)	O3B—GeB^iii	1.883 (7)
GeA—O3A^x	1.778 (8)	O3B—Ca^x	2.502 (7)
O2A—Ca—O1A^i	79.3 (3)	O1A^v—Cu—Ca^ix	100.8 (2)
O2A—Ca—O1B^ii	68.9 (2)	O2A—Cu—Ca^ix	145.7 (3)
O1A^i—Ca—O1B^ii	73.2 (2)	O1B^vi—Cu—Ca^ix	41.44 (18)
O2A—Ca—O3B^iii	138.5 (3)	O1A^vii—Cu—Ca^ix	42.07 (17)
O1A^i—Ca—O3B^iii	132.3 (3)	O2B—Cu—Ca^ix	115.55 (18)
O1B^ii—Ca—O3B^iii	137.5 (2)	GeB^ii—Cu—Ca^ix	83.85 (5)
O2A—Ca—O3A^iii	93.3 (3)	Ca^viii—Cu—Ca^ix	126.54 (8)
O1A^i—Ca—O3A^iii	78.8 (2)	Ca—Cu—Ca^ix	121.46 (7)
O1B^ii—Ca—O3A^iii	149.0 (2)	O2A—GeA—O1A	120.1 (4)
O3B^iii—Ca—O3A^iii	72.4 (2)	O2A—GeA—O3A^x	109.6 (4)
O2A—Ca—O2B^iv	156.9 (2)	O1A—GeA—O3A^x	108.5 (3)
O1A^i—Ca—O2B^iv	85.0 (2)	O2A—GeA—O3A	104.2 (3)
O1B^ii—Ca—O2B^iv	90.4 (2)	O1A—GeA—O3A	110.4 (3)
O3B^iii—Ca—O2B^iv	64.3 (2)	O3A^x—GeA—O3A	102.7 (2)
O3A^iii—Ca—O2B^iv	100.2 (3)	O2A—GeA—Ca	36.2 (3)
O2A—Ca—O3B	85.0 (3)	O1A—GeA—Ca	130.1 (2)
O1A^i—Ca—O3B	164.2 (2)	O3A^x—GeA—Ca	120.7 (2)
O1B^ii—Ca—O3B	102.4 (2)	O3A—GeA—Ca	68.2 (2)
O3B^iii—Ca—O3B	61.12 (10)	O2A—GeA—Ca^x	105.6 (3)
O3A^iii—Ca—O3B	101.0 (2)	O1A—GeA—Ca^x	132.3 (2)
O2B^iv—Ca—O3B	110.4 (2)	O3A^x—GeA—Ca^x	64.6 (2)
O2A—Ca—O2B^ii	103.7 (3)	O3A—GeA—Ca^x	39.8 (2)
O1A^i—Ca—O2B^ii	129.0 (2)	Ca—GeA—Ca^x	80.31 (6)
O1B^ii—Ca—O2B^ii	61.7 (2)	O2B—GeB—O1B	111.6 (4)
O3B^iii—Ca—O2B^ii	78.0 (2)	O2B—GeB—O3B	119.8 (4)
O3A^iii—Ca—O2B^ii	149.3 (2)	O1B—GeB—O3B	126.1 (3)
O2B^iv—Ca—O2B^ii	73.5 (3)	O2B—GeB—O3B^x	95.0 (3)
O3B—Ca—O2B^ii	56.2 (2)	O1B—GeB—O3B^x	99.1 (3)
O2A—Ca—Cu^iv	116.2 (2)	O3B—GeB—O3B^x	91.8 (2)
O1A^i—Ca—Cu^iv	37.24 (15)	O2B—GeB—O2B^ii	81.3 (4)
O1B^ii—Ca—Cu^iv	83.70 (17)	O1B—GeB—O2B^ii	87.3 (3)
O3B^iii—Ca—Cu^iv	100.49 (19)	O3B—GeB—O2B^ii	85.4 (3)
O3A^iii—Ca—Cu^iv	81.90 (18)	O3B^x—GeB—O2B^ii	173.4 (3)
O2B^iv—Ca—Cu^iv	48.47 (19)	O2B—GeB—Cu^ii	116.4 (3)
O3B—Ca—Cu^iv	158.56 (17)	O1B—GeB—Cu^ii	38.5 (2)
O2B^ii—Ca—Cu^iv	111.87 (16)	O3B—GeB—Cu^ii	100.4 (2)
O2A—Ca—GeB^ii	85.3 (2)	O3B^x—GeB—Cu^ii	133.0 (2)
O1A^i—Ca—GeB^ii	101.37 (18)	O2B^ii—GeB—Cu^ii	53.5 (2)
O1B^ii—Ca—GeB^ii	30.57 (15)	O2B—GeB—Ca^ii	65.7 (3)
O3B^iii—Ca—GeB^ii	108.33 (18)	O1B—GeB—Ca^ii	45.9 (2)
O3A^iii—Ca—GeB^ii	178.59 (18)	O3B—GeB—Ca^ii	163.0 (2)
O2B^iv—Ca—GeB^ii	81.2 (2)	O3B^x—GeB—Ca^ii	104.0 (2)
O3B—Ca—GeB^ii	78.40 (16)	O2B^ii—GeB—Ca^ii	79.5 (2)
O2B^ii—Ca—GeB^ii	31.12 (13)	Cu^ii—GeB—Ca^ii	64.20 (5)
Cu^iv—Ca—GeB^ii	99.10 (6)	O2B—GeB—Ca^viii	47.4 (3)
O2A—Ca—GeB^iv	171.9 (2)	O1B—GeB—Ca^viii	114.7 (2)
O1A^i—Ca—GeB^iv	108.32 (17)	O3B—GeB—Ca^viii	111.4 (2)
O1B^ii—Ca—GeB^iv	115.45 (15)	O3B^x—GeB—Ca^viii	47.6 (2)
O3B^iii—Ca—GeB^iv	33.76 (17)	O2B^ii—GeB—Ca^viii	128.24 (19)
O3A^iii—Ca—GeB^iv	85.56 (17)	Cu^ii—GeB—Ca^viii	148.14 (6)
O2B^iv—Ca—GeB^iv	30.53 (16)	Ca^ii—GeB—Ca^viii	84.31 (6)
O3B—Ca—GeB^iv	87.37 (16)	O2B—GeB—Ca^x	122.5 (3)
O2B^ii—Ca—GeB^iv	73.99 (15)	O1B—GeB—Ca^x	116.7 (2)
Cu^iv—Ca—GeB^iv	71.59 (5)	O3B—GeB—Ca^x	43.5 (2)
GeB^ii—Ca—GeB^iv	95.69 (6)	O3B^x—GeB—Ca^x	49.2 (2)
O2A—Ca—Cu	34.83 (18)	O2B^ii—GeB—Ca^x	128.8 (2)
O1A^i—Ca—Cu	77.88 (17)	Cu^ii—GeB—Ca^x	120.59 (5)
O1B^ii—Ca—Cu	34.66 (14)	Ca^ii—GeB—Ca^x	149.81 (5)
O3B^iii—Ca—Cu	149.6 (2)	Ca^viii—GeB—Ca^x	84.13 (6)
O3A^iii—Ca—Cu	126.18 (17)	O2B—GeB—Ca	78.7 (3)
O2B^iv—Ca—Cu	125.01 (19)	O1B—GeB—Ca	143.2 (2)
O3B—Ca—Cu	89.90 (17)	O3B—GeB—Ca	45.4 (3)
O2B^ii—Ca—Cu	78.05 (15)	O3B^x—GeB—Ca	115.6 (2)
Cu^iv—Ca—Cu	105.64 (6)	O2B^ii—GeB—Ca	58.5 (2)
GeB^ii—Ca—Cu	52.63 (4)	Cu^ii—GeB—Ca	104.79 (5)
GeB^iv—Ca—Cu	147.99 (7)	Ca^ii—GeB—Ca	128.46 (5)
O1B^ii—Cu—O1A^v	176.3 (3)	Ca^viii—GeB—Ca	98.42 (6)
O1B^ii—Cu—O2A	87.7 (3)	Ca^x—GeB—Ca	80.87 (6)
O1A^v—Cu—O2A	94.5 (3)	GeA—O1A—Cu^v	121.0 (4)
O1B^ii—Cu—O1B^vi	92.1 (2)	GeA—O1A—Cu^xi	112.9 (3)
O1A^v—Cu—O1B^vi	85.4 (3)	Cu^v—O1A—Cu^xi	93.3 (3)
O2A—Cu—O1B^vi	172.3 (3)	GeA—O1A—Ca^i	130.2 (4)
O1B^ii—Cu—O1A^vii	80.4 (2)	Cu^v—O1A—Ca^i	92.9 (2)
O1A^v—Cu—O1A^vii	101.9 (3)	Cu^xi—O1A—Ca^i	98.8 (3)
O2A—Cu—O1A^vii	104.8 (3)	GeB—O1B—Cu^ii	107.4 (4)
O1B^vi—Cu—O1A^vii	82.7 (2)	GeB—O1B—Cu^xii	137.6 (3)
O1B^ii—Cu—O2B	77.1 (3)	Cu^ii—O1B—Cu^xii	99.5 (3)
O1A^v—Cu—O2B	99.8 (3)	GeB—O1B—Ca^ii	103.5 (3)
O2A—Cu—O2B	91.5 (3)	Cu^ii—O1B—Ca^ii	99.0 (2)
O1B^vi—Cu—O2B	80.9 (3)	Cu^xii—O1B—Ca^ii	103.9 (3)
O1A^vii—Cu—O2B	151.6 (2)	GeA—O2A—Cu	133.4 (5)
O1B^ii—Cu—GeB^ii	34.1 (2)	GeA—O2A—Ca	117.8 (4)
O1A^v—Cu—GeB^ii	142.3 (2)	Cu—O2A—Ca	103.0 (3)
O2A—Cu—GeB^ii	102.4 (2)	GeB—O2B—GeB^ii	98.7 (3)
O1B^vi—Cu—GeB^ii	73.51 (16)	GeB—O2B—Cu	133.0 (5)
O1A^vii—Cu—GeB^ii	105.89 (15)	GeB^ii—O2B—Cu	79.5 (3)
O2B—Cu—GeB^ii	46.98 (18)	GeB—O2B—Ca^viii	102.1 (3)
O1B^ii—Cu—Ca^viii	127.4 (2)	GeB^ii—O2B—Ca^viii	157.8 (3)
O1A^v—Cu—Ca^viii	49.9 (2)	Cu—O2B—Ca^viii	80.7 (2)
O2A—Cu—Ca^viii	86.6 (2)	GeB—O2B—Ca^ii	83.2 (3)
O1B^vi—Cu—Ca^viii	87.45 (19)	GeB^ii—O2B—Ca^ii	83.5 (2)
O1A^vii—Cu—Ca^viii	150.93 (17)	Cu—O2B—Ca^ii	141.8 (3)
O2B—Cu—Ca^viii	50.86 (19)	Ca^viii—O2B—Ca^ii	106.5 (3)
GeB^ii—Cu—Ca^viii	97.34 (5)	GeA^iii—O3A—GeA	126.8 (4)
O1B^ii—Cu—Ca	46.30 (19)	GeA^iii—O3A—Ca^x	120.5 (3)
O1A^v—Cu—Ca	135.2 (2)	GeA—O3A—Ca^x	112.7 (4)
O2A—Cu—Ca	42.1 (2)	GeB—O3B—GeB^iii	122.8 (4)
O1B^vi—Cu—Ca	135.81 (17)	GeB—O3B—Ca^x	107.3 (3)
O1A^vii—Cu—Ca	100.40 (18)	GeB^iii—O3B—Ca^x	98.6 (3)
O2B—Cu—Ca	76.2 (2)	GeB—O3B—Ca	106.3 (3)
GeB^ii—Cu—Ca	63.17 (4)	GeB^iii—O3B—Ca	98.3 (3)
Ca^viii—Cu—Ca	105.64 (6)	Ca^x—O3B—Ca	124.8 (3)
O1B^ii—Cu—Ca^ix	78.95 (18)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, −y+1/2, z+1/2; (iv) x, y, z+1; (v) −x, −y+1, −z; (vi) −x+1, y+1/2, −z+1/2; (vii) −x, y+1/2, −z+1/2; (viii) x, y, z−1; (ix) x, −y+3/2, z−1/2; (x) x, −y+1/2, z−1/2; (xi) −x, y−1/2, −z+1/2; (xii) −x+1, y−1/2, −z+1/2.

(cacu_654K)

Crystal data

CaCuGe2O6	F(000) = 644
Mr = 344.8	Dx = 4.802 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2373 reflections
a = 10.2180 (12) Å	θ = 2.1–27.7°
b = 9.2536 (7) Å	µ = 17.97 mm^−1
c = 5.2468 (6) Å	T = 654 K
β = 105.975 (12)°	Cuboid, pale green
V = 476.94 (9) Å^3	0.14 × 0.13 × 0.10 mm
Z = 4

Data collection

STOE IPDS 1 diffractometer	3717 independent reflections
Plane graphite monochromator	2406 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm^-1	Rint = 0
rotation method scans	θmax = 27.9°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) X-SHAPE (Stoe & Cie, 1996)	h = −13→13
Tmin = 0.094, Tmax = 0.158	k = −12→12
3717 measured reflections	l = −6→6

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0374P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.048	(Δ/σ)max < 0.001
wR(F^2) = 0.095	Δρmax = 1.03 e Å^−3
S = 0.94	Δρmin = −0.97 e Å^−3
3717 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
92 parameters	Extinction coefficient: 0.0061 (4)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0.27995 (13)	0.45221 (13)	0.8007 (3)	0.0179 (3)
Cu	0.22971 (7)	0.65993 (8)	0.25470 (13)	0.01462 (19)
GeA	0.04801 (5)	0.34921 (7)	0.21127 (12)	0.01001 (15)
GeB	0.48866 (6)	0.34967 (7)	0.38415 (13)	0.01411 (16)
O1A	−0.1279 (4)	0.3597 (5)	0.1153 (8)	0.0167 (9)
O1B	0.6579 (4)	0.3203 (4)	0.3833 (8)	0.0117 (9)
O2A	0.1426 (5)	0.4910 (5)	0.3712 (10)	0.0222 (12)
O2B	0.4299 (5)	0.5192 (4)	0.2562 (10)	0.0235 (11)
O3A	0.1040 (4)	0.1987 (5)	0.4301 (9)	0.0163 (10)
O3B	0.4004 (4)	0.2542 (5)	0.5776 (9)	0.0153 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca	0.0200 (6)	0.0172 (5)	0.0164 (7)	0.0011 (5)	0.0047 (5)	0.0022 (5)
Cu	0.0157 (3)	0.0146 (3)	0.0108 (4)	−0.0029 (3)	−0.0011 (3)	−0.0001 (3)
GeA	0.0091 (3)	0.0104 (3)	0.0096 (3)	−0.0011 (2)	0.0009 (2)	−0.0002 (2)
GeB	0.0114 (3)	0.0118 (3)	0.0206 (3)	0.0021 (2)	0.0069 (2)	0.0045 (3)
O1A	0.0096 (17)	0.022 (2)	0.015 (2)	0.0052 (17)	−0.0032 (16)	−0.0025 (19)
O1B	0.0112 (17)	0.013 (2)	0.010 (2)	0.0003 (13)	0.0020 (16)	−0.0019 (14)
O2A	0.032 (3)	0.015 (2)	0.016 (3)	−0.0145 (17)	0.000 (2)	−0.0045 (17)
O2B	0.036 (3)	0.013 (2)	0.022 (3)	0.0045 (18)	0.009 (2)	0.0065 (18)
O3A	0.020 (2)	0.021 (2)	0.010 (2)	0.0029 (15)	0.0065 (19)	0.0052 (16)
O3B	0.0131 (19)	0.023 (2)	0.010 (2)	−0.0066 (15)	0.0030 (18)	0.0025 (16)

Geometric parameters (Å, º)

Ca—O2A	2.332 (5)	GeA—O3A	1.796 (4)
Ca—O1A^i	2.452 (4)	GeA—Ca^x	3.6062 (14)
Ca—O1B^ii	2.471 (4)	GeB—O2B	1.747 (4)
Ca—O3B^iii	2.507 (4)	GeB—O1B	1.751 (4)
Ca—O3A^iii	2.512 (5)	GeB—O3B	1.769 (5)
Ca—O2B^iv	2.535 (5)	GeB—O3B^x	1.878 (4)
Ca—O3B	2.652 (5)	GeB—O2B^ii	2.204 (5)
Ca—O2B^ii	3.072 (5)	GeB—Cu^ii	2.9797 (10)
Ca—Cu^iv	3.2101 (17)	GeB—Ca^ii	3.3399 (15)
Ca—GeB^ii	3.3399 (15)	GeB—Ca^viii	3.3503 (15)
Ca—GeB^iv	3.3503 (15)	GeB—Ca^x	3.4683 (14)
Ca—Cu	3.3700 (16)	O1A—Cu^v	1.942 (4)
Cu—O1B^ii	1.939 (4)	O1A—Cu^xi	2.314 (5)
Cu—O1A^v	1.942 (4)	O1A—Ca^i	2.452 (4)
Cu—O2A	1.977 (5)	O1B—Cu^ii	1.939 (4)
Cu—O1B^vi	2.122 (4)	O1B—Cu^xii	2.122 (4)
Cu—O1A^vii	2.314 (5)	O1B—Ca^ii	2.471 (4)
Cu—O2B	2.423 (5)	O2B—GeB^ii	2.204 (5)
Cu—GeB^ii	2.9797 (10)	O2B—Ca^viii	2.535 (5)
Cu—Ca^viii	3.2101 (17)	O2B—Ca^ii	3.072 (5)
Cu—Ca^ix	3.6242 (13)	O3A—GeA^iii	1.779 (5)
GeA—O2A	1.707 (4)	O3A—Ca^x	2.512 (5)
GeA—O1A	1.731 (4)	O3B—GeB^iii	1.878 (4)
GeA—O3A^x	1.779 (5)	O3B—Ca^x	2.507 (4)
O2A—Ca—O1A^i	79.75 (16)	O1A^v—Cu—Ca^ix	100.75 (14)
O2A—Ca—O1B^ii	69.04 (14)	O2A—Cu—Ca^ix	146.11 (16)
O1A^i—Ca—O1B^ii	73.11 (15)	O1B^vi—Cu—Ca^ix	41.43 (12)
O2A—Ca—O3B^iii	138.24 (16)	O1A^vii—Cu—Ca^ix	41.94 (11)
O1A^i—Ca—O3B^iii	132.11 (16)	O2B—Cu—Ca^ix	115.33 (11)
O1B^ii—Ca—O3B^iii	137.50 (14)	GeB^ii—Cu—Ca^ix	83.85 (3)
O2A—Ca—O3A^iii	93.53 (16)	Ca^viii—Cu—Ca^ix	126.43 (5)
O1A^i—Ca—O3A^iii	79.05 (16)	Ca—Cu—Ca^ix	121.50 (5)
O1B^ii—Ca—O3A^iii	149.21 (14)	O2A—GeA—O1A	120.1 (2)
O3B^iii—Ca—O3A^iii	72.17 (14)	O2A—GeA—O3A^x	109.3 (2)
O2A—Ca—O2B^iv	156.97 (15)	O1A—GeA—O3A^x	108.55 (19)
O1A^i—Ca—O2B^iv	84.58 (15)	O2A—GeA—O3A	104.1 (2)
O1B^ii—Ca—O2B^iv	90.36 (15)	O1A—GeA—O3A	110.6 (2)
O3B^iii—Ca—O2B^iv	64.37 (14)	O3A^x—GeA—O3A	102.61 (15)
O3A^iii—Ca—O2B^iv	99.97 (16)	O2A—GeA—Ca	36.46 (16)
O2A—Ca—O3B	84.75 (16)	O1A—GeA—Ca	130.04 (15)
O1A^i—Ca—O3B	164.45 (14)	O3A^x—GeA—Ca	120.70 (13)
O1B^ii—Ca—O3B	102.45 (15)	O3A—GeA—Ca	67.93 (14)
O3B^iii—Ca—O3B	61.07 (6)	O2A—GeA—Ca^x	105.51 (17)
O3A^iii—Ca—O3B	100.87 (14)	O1A—GeA—Ca^x	132.38 (16)
O2B^iv—Ca—O3B	110.59 (15)	O3A^x—GeA—Ca^x	64.25 (14)
O2A—Ca—O2B^ii	103.46 (17)	O3A—GeA—Ca^x	40.03 (16)
O1A^i—Ca—O2B^ii	129.25 (14)	Ca—GeA—Ca^x	80.41 (4)
O1B^ii—Ca—O2B^ii	61.95 (12)	O2B—GeB—O1B	111.9 (2)
O3B^iii—Ca—O2B^ii	77.82 (14)	O2B—GeB—O3B	119.6 (2)
O3A^iii—Ca—O2B^ii	148.82 (13)	O1B—GeB—O3B	125.71 (19)
O2B^iv—Ca—O2B^ii	73.83 (19)	O2B—GeB—O3B^x	95.6 (2)
O3B—Ca—O2B^ii	55.89 (12)	O1B—GeB—O3B^x	99.23 (19)
O2A—Ca—Cu^iv	116.65 (14)	O3B—GeB—O3B^x	92.01 (12)
O1A^i—Ca—Cu^iv	37.17 (9)	O2B—GeB—O2B^ii	81.0 (2)
O1B^ii—Ca—Cu^iv	83.72 (11)	O1B—GeB—O2B^ii	86.98 (19)
O3B^iii—Ca—Cu^iv	100.34 (11)	O3B—GeB—O2B^ii	85.2 (2)
O3A^iii—Ca—Cu^iv	81.95 (11)	O3B^x—GeB—O2B^ii	173.70 (18)
O2B^iv—Ca—Cu^iv	48.14 (12)	O2B—GeB—Cu^ii	116.15 (16)
O3B—Ca—Cu^iv	158.37 (10)	O1B—GeB—Cu^ii	38.34 (13)
O2B^ii—Ca—Cu^iv	112.11 (10)	O3B—GeB—Cu^ii	100.14 (13)
O2A—Ca—GeB^ii	85.44 (13)	O3B^x—GeB—Cu^ii	132.98 (13)
O1A^i—Ca—GeB^ii	101.35 (12)	O2B^ii—GeB—Cu^ii	53.21 (13)
O1B^ii—Ca—GeB^ii	30.69 (9)	O2B—GeB—Ca^ii	65.87 (18)
O3B^iii—Ca—GeB^ii	108.22 (11)	O1B—GeB—Ca^ii	46.07 (13)
O3A^iii—Ca—GeB^ii	178.81 (11)	O3B—GeB—Ca^ii	162.65 (13)
O2B^iv—Ca—GeB^ii	81.20 (12)	O3B^x—GeB—Ca^ii	104.11 (15)
O3B—Ca—GeB^ii	78.44 (10)	O2B^ii—GeB—Ca^ii	79.40 (14)
O2B^ii—Ca—GeB^ii	31.26 (8)	Cu^ii—GeB—Ca^ii	64.16 (3)
Cu^iv—Ca—GeB^ii	99.06 (4)	O2B—GeB—Ca^viii	47.90 (16)
O2A—Ca—GeB^iv	171.54 (13)	O1B—GeB—Ca^viii	114.97 (14)
O1A^i—Ca—GeB^iv	108.20 (11)	O3B—GeB—Ca^viii	111.64 (13)
O1B^ii—Ca—GeB^iv	115.52 (9)	O3B^x—GeB—Ca^viii	47.73 (13)
O3B^iii—Ca—GeB^iv	33.65 (10)	O2B^ii—GeB—Ca^viii	128.43 (11)
O3A^iii—Ca—GeB^iv	85.34 (10)	Cu^ii—GeB—Ca^viii	148.21 (4)
O2B^iv—Ca—GeB^iv	30.74 (10)	Ca^ii—GeB—Ca^viii	84.41 (4)
O3B—Ca—GeB^iv	87.23 (10)	O2B—GeB—Ca^x	122.73 (16)
O2B^ii—Ca—GeB^iv	74.02 (10)	O1B—GeB—Ca^x	116.60 (13)
Cu^iv—Ca—GeB^iv	71.53 (3)	O3B—GeB—Ca^x	43.70 (14)
GeB^ii—Ca—GeB^iv	95.59 (4)	O3B^x—GeB—Ca^x	49.15 (15)
O2A—Ca—Cu	34.93 (11)	O2B^ii—GeB—Ca^x	128.71 (14)
O1A^i—Ca—Cu	78.00 (11)	Cu^ii—GeB—Ca^x	120.59 (3)
O1B^ii—Ca—Cu	34.64 (9)	Ca^ii—GeB—Ca^x	149.92 (3)
O3B^iii—Ca—Cu	149.61 (12)	Ca^viii—GeB—Ca^x	84.16 (4)
O3A^iii—Ca—Cu	126.41 (10)	O2B—GeB—Ca	78.28 (19)
O2B^iv—Ca—Cu	124.96 (11)	O1B—GeB—Ca	142.92 (14)
O3B—Ca—Cu	89.97 (10)	O3B—GeB—Ca	45.40 (15)
O2B^ii—Ca—Cu	78.08 (9)	O3B^x—GeB—Ca	115.63 (14)
Cu^iv—Ca—Cu	105.74 (4)	O2B^ii—GeB—Ca	58.60 (14)
GeB^ii—Ca—Cu	52.73 (3)	Cu^ii—GeB—Ca	104.67 (3)
GeB^iv—Ca—Cu	148.00 (5)	Ca^ii—GeB—Ca	128.37 (3)
O1B^ii—Cu—O1A^v	176.26 (18)	Ca^viii—GeB—Ca	98.43 (4)
O1B^ii—Cu—O2A	88.14 (18)	Ca^x—GeB—Ca	80.88 (4)
O1A^v—Cu—O2A	94.13 (19)	GeA—O1A—Cu^v	120.9 (3)
O1B^ii—Cu—O1B^vi	92.17 (14)	GeA—O1A—Cu^xi	112.6 (2)
O1A^v—Cu—O1B^vi	85.17 (17)	Cu^v—O1A—Cu^xi	93.39 (17)
O2A—Cu—O1B^vi	172.0 (2)	GeA—O1A—Ca^i	130.3 (2)
O1B^ii—Cu—O1A^vii	80.16 (15)	Cu^v—O1A—Ca^i	93.12 (15)
O1A^v—Cu—O1A^vii	102.06 (15)	Cu^xi—O1A—Ca^i	98.95 (16)
O2A—Cu—O1A^vii	105.29 (19)	GeB—O1B—Cu^ii	107.6 (2)
O1B^vi—Cu—O1A^vii	82.61 (16)	GeB—O1B—Cu^xii	137.5 (2)
O1B^ii—Cu—O2B	77.02 (17)	Cu^ii—O1B—Cu^xii	99.77 (16)
O1A^v—Cu—O2B	99.93 (18)	GeB—O1B—Ca^ii	103.24 (17)
O2A—Cu—O2B	91.46 (19)	Cu^ii—O1B—Ca^ii	98.96 (15)
O1B^vi—Cu—O2B	80.85 (16)	Cu^xii—O1B—Ca^ii	103.93 (18)
O1A^vii—Cu—O2B	151.14 (15)	GeA—O2A—Cu	134.3 (3)
O1B^ii—Cu—GeB^ii	34.08 (13)	GeA—O2A—Ca	117.8 (2)
O1A^v—Cu—GeB^ii	142.25 (13)	Cu—O2A—Ca	102.60 (18)
O2A—Cu—GeB^ii	102.58 (14)	GeB—O2B—GeB^ii	99.0 (2)
O1B^vi—Cu—GeB^ii	73.68 (10)	GeB—O2B—Cu	133.2 (3)
O1A^vii—Cu—GeB^ii	105.68 (9)	GeB^ii—O2B—Cu	80.01 (16)
O2B—Cu—GeB^ii	46.77 (12)	GeB—O2B—Ca^viii	101.4 (2)
O1B^ii—Cu—Ca^viii	127.64 (12)	GeB^ii—O2B—Ca^viii	158.3 (2)
O1A^v—Cu—Ca^viii	49.71 (13)	Cu—O2B—Ca^viii	80.65 (14)
O2A—Cu—Ca^viii	86.17 (15)	GeB—O2B—Ca^ii	82.87 (18)
O1B^vi—Cu—Ca^viii	87.33 (12)	GeB^ii—O2B—Ca^ii	83.62 (15)
O1A^vii—Cu—Ca^viii	150.89 (11)	Cu—O2B—Ca^ii	142.19 (17)
O2B—Cu—Ca^viii	51.20 (12)	Ca^viii—O2B—Ca^ii	106.17 (19)
GeB^ii—Cu—Ca^viii	97.49 (3)	GeA^iii—O3A—GeA	127.2 (3)
O1B^ii—Cu—Ca	46.41 (12)	GeA^iii—O3A—Ca^x	120.2 (2)
O1A^v—Cu—Ca	135.29 (15)	GeA—O3A—Ca^x	112.6 (2)
O2A—Cu—Ca	42.47 (13)	GeB—O3B—GeB^iii	123.1 (2)
O1B^vi—Cu—Ca	135.95 (10)	GeB—O3B—Ca^x	107.1 (2)
O1A^vii—Cu—Ca	100.42 (11)	GeB^iii—O3B—Ca^x	98.62 (18)
O2B—Cu—Ca	76.10 (13)	GeB—O3B—Ca	106.25 (19)
GeB^ii—Cu—Ca	63.12 (3)	GeB^iii—O3B—Ca	98.47 (19)
Ca^viii—Cu—Ca	105.74 (4)	Ca^x—O3B—Ca	124.66 (17)
O1B^ii—Cu—Ca^ix	78.84 (11)

Symmetry codes: (i) −x, −y+1, −z+1; (ii) −x+1, −y+1, −z+1; (iii) x, −y+1/2, z+1/2; (iv) x, y, z+1; (v) −x, −y+1, −z; (vi) −x+1, y+1/2, −z+1/2; (vii) −x, y+1/2, −z+1/2; (viii) x, y, z−1; (ix) x, −y+3/2, z−1/2; (x) x, −y+1/2, z−1/2; (xi) −x, y−1/2, −z+1/2; (xii) −x+1, y−1/2, −z+1/2.

(cacu_717K)

Crystal data

CaCuGe2O6	F(000) = 644
Mr = 344.8	Dx = 4.688 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 1683 reflections
a = 10.2453 (12) Å	θ = 3.0–27.8°
b = 9.2118 (9) Å	µ = 17.54 mm^−1
c = 5.4115 (7) Å	T = 717 K
β = 106.931 (14)°	Cuboid, pale green
V = 488.50 (10) Å^3	0.14 × 0.13 × 0.10 mm
Z = 4

Data collection

STOE IPDS 1 diffractometer	510 independent reflections
Plane graphite monochromator	392 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm^-1	Rint = 0.048
rotation method scans	θmax = 27.8°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) ?	h = −13→13
Tmin = 0.102, Tmax = 0.172	k = −11→12
1629 measured reflections	l = −6→6

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0471P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.034	(Δ/σ)max < 0.001
wR(F^2) = 0.085	Δρmax = 0.80 e Å^−3
S = 1.05	Δρmin = −0.75 e Å^−3
510 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
48 parameters	Extinction coefficient: 0.0057 (7)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0	0.3009 (2)	0.25	0.0246 (5)
Cu	0	0.90652 (14)	0.25	0.0183 (3)
Ge	0.28317 (7)	0.09748 (8)	0.21310 (14)	0.0161 (2)
O1	0.1065 (5)	0.0931 (7)	0.1212 (10)	0.0231 (11)
O2	0.3605 (6)	0.2592 (6)	0.3320 (12)	0.0313 (14)
O3	0.3562 (5)	0.0259 (6)	−0.0208 (11)	0.0241 (12)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca	0.0289 (10)	0.0191 (10)	0.0229 (11)	0	0.0031 (9)	0
Cu	0.0170 (5)	0.0200 (6)	0.0152 (6)	0	0.0006 (4)	0
Ge	0.0127 (3)	0.0174 (4)	0.0168 (4)	0.0005 (3)	0.0020 (2)	−0.0017 (3)
O1	0.0112 (19)	0.036 (3)	0.019 (3)	0.006 (2)	−0.0006 (19)	0.000 (2)
O2	0.041 (3)	0.019 (3)	0.033 (3)	−0.005 (2)	0.008 (3)	−0.007 (2)
O3	0.015 (2)	0.032 (3)	0.023 (3)	0.000 (2)	0.003 (2)	−0.008 (2)

Geometric parameters (Å, º)

Ca—O2^i	2.363 (6)	Cu—O1^xii	2.253 (6)
Ca—O2^ii	2.363 (6)	Cu—Ca^viii	3.3124 (16)
Ca—O1^iii	2.405 (6)	Cu—Ca^ix	3.3124 (16)
Ca—O1	2.405 (6)	Cu—Ca^xii	3.633 (2)
Ca—O3^iv	2.705 (6)	Ge—O2	1.722 (5)
Ca—O3^v	2.705 (6)	Ge—O1	1.732 (4)
Ca—O3^vi	2.712 (6)	Ge—O3	1.774 (6)
Ca—O3^vii	2.712 (6)	Ge—O3^xiii	1.816 (5)
Ca—Ge^ii	3.2391 (9)	Ge—Ca^ii	3.2391 (9)
Ca—Ge^i	3.2391 (9)	Ge—Ca^xiv	3.4899 (19)
Ca—Cu^viii	3.3124 (16)	O1—Cu^viii	1.987 (5)
Ca—Cu^ix	3.3124 (16)	O1—Cu^xv	2.253 (6)
Cu—O1^viii	1.987 (5)	O2—Cu^xiv	2.109 (6)
Cu—O1^x	1.987 (5)	O2—Ca^ii	2.363 (6)
Cu—O2^vii	2.109 (6)	O3—Ge^xvi	1.816 (5)
Cu—O2^vi	2.109 (6)	O3—Ca^v	2.705 (6)
Cu—O1^xi	2.253 (6)	O3—Ca^xiv	2.712 (6)
O2^i—Ca—O2^ii	152.9 (3)	O1^viii—Cu—O2^vi	89.7 (2)
O2^i—Ca—O1^iii	83.79 (19)	O1^x—Cu—O2^vi	90.4 (2)
O2^ii—Ca—O1^iii	74.62 (18)	O2^vii—Cu—O2^vi	99.9 (3)
O2^i—Ca—O1	74.62 (18)	O1^viii—Cu—O1^xi	97.98 (18)
O2^ii—Ca—O1	83.79 (19)	O1^x—Cu—O1^xi	81.9 (2)
O1^iii—Ca—O1	74.5 (3)	O2^vii—Cu—O1^xi	90.4 (2)
O2^i—Ca—O3^iv	108.60 (18)	O2^vi—Cu—O1^xi	167.12 (19)
O2^ii—Ca—O3^iv	87.58 (18)	O1^viii—Cu—O1^xii	81.9 (2)
O1^iii—Ca—O3^iv	89.01 (18)	O1^x—Cu—O1^xii	97.98 (18)
O1—Ca—O3^iv	162.9 (2)	O2^vii—Cu—O1^xii	167.12 (19)
O2^i—Ca—O3^v	87.58 (18)	O2^vi—Cu—O1^xii	90.4 (2)
O2^ii—Ca—O3^v	108.60 (18)	O1^xi—Cu—O1^xii	80.5 (3)
O1^iii—Ca—O3^v	162.9 (2)	O1^viii—Cu—Ca^viii	46.04 (16)
O1—Ca—O3^v	89.01 (18)	O1^x—Cu—Ca^viii	134.10 (18)
O3^iv—Ca—O3^v	107.7 (2)	O2^vii—Cu—Ca^viii	87.82 (17)
O2^i—Ca—O3^vi	141.11 (19)	O2^vi—Cu—Ca^viii	45.24 (16)
O2^ii—Ca—O3^vi	65.17 (17)	O1^xi—Cu—Ca^viii	143.93 (12)
O1^iii—Ca—O3^vi	132.26 (18)	O1^xii—Cu—Ca^viii	94.15 (15)
O1—Ca—O3^vi	122.95 (15)	O1^viii—Cu—Ca^ix	134.10 (18)
O3^iv—Ca—O3^vi	65.44 (17)	O1^x—Cu—Ca^ix	46.04 (16)
O3^v—Ca—O3^vi	60.94 (8)	O2^vii—Cu—Ca^ix	45.24 (16)
O2^i—Ca—O3^vii	65.17 (17)	O2^vi—Cu—Ca^ix	87.82 (17)
O2^ii—Ca—O3^vii	141.11 (19)	O1^xi—Cu—Ca^ix	94.15 (15)
O1^iii—Ca—O3^vii	122.95 (15)	O1^xii—Cu—Ca^ix	143.93 (12)
O1—Ca—O3^vii	132.26 (18)	Ca^viii—Cu—Ca^ix	109.53 (8)
O3^iv—Ca—O3^vii	60.94 (8)	O1^viii—Cu—Ca^xii	89.91 (18)
O3^v—Ca—O3^vii	65.44 (17)	O1^x—Cu—Ca^xii	89.91 (18)
O3^vi—Ca—O3^vii	80.3 (2)	O2^vii—Cu—Ca^xii	130.04 (16)
O2^i—Ca—Ge^ii	172.75 (16)	O2^vi—Cu—Ca^xii	130.04 (16)
O2^ii—Ca—Ge^ii	31.08 (13)	O1^xi—Cu—Ca^xii	40.26 (14)
O1^iii—Ca—Ge^ii	102.74 (12)	O1^xii—Cu—Ca^xii	40.26 (14)
O1—Ca—Ge^ii	103.85 (11)	Ca^viii—Cu—Ca^xii	125.24 (4)
O3^iv—Ca—Ge^ii	75.00 (10)	Ca^ix—Cu—Ca^xii	125.24 (4)
O3^v—Ca—Ge^ii	85.30 (11)	O2—Ge—O1	117.1 (3)
O3^vi—Ca—Ge^ii	34.09 (11)	O2—Ge—O3	110.1 (3)
O3^vii—Ca—Ge^ii	112.74 (13)	O1—Ge—O3	114.1 (2)
O2^i—Ca—Ge^i	31.08 (13)	O2—Ge—O3^xiii	101.9 (3)
O2^ii—Ca—Ge^i	172.75 (16)	O1—Ge—O3^xiii	111.6 (3)
O1^iii—Ca—Ge^i	103.85 (11)	O3—Ge—O3^xiii	99.85 (15)
O1—Ca—Ge^i	102.74 (12)	O2—Ge—Ca^ii	45.1 (2)
O3^iv—Ca—Ge^i	85.30 (11)	O1—Ge—Ca^ii	130.59 (19)
O3^v—Ca—Ge^i	75.00 (10)	O3—Ge—Ca^ii	115.19 (14)
O3^vi—Ca—Ge^i	112.74 (13)	O3^xiii—Ge—Ca^ii	56.84 (18)
O3^vii—Ca—Ge^i	34.09 (11)	O2—Ge—Ca^xiv	116.1 (2)
Ge^ii—Ca—Ge^i	146.41 (8)	O1—Ge—Ca^xiv	126.4 (2)
O2^i—Ca—Cu^viii	39.34 (15)	O3—Ge—Ca^xiv	49.92 (18)
O2^ii—Ca—Cu^viii	120.18 (16)	O3^xiii—Ge—Ca^xiv	49.94 (19)
O1^iii—Ca—Cu^viii	83.43 (15)	Ca^ii—Ge—Ca^xiv	85.18 (5)
O1—Ca—Cu^viii	36.49 (12)	O2—Ge—Ca	79.3 (2)
O3^iv—Ca—Cu^viii	147.59 (10)	O1—Ge—Ca	38.41 (19)
O3^v—Ca—Cu^viii	80.57 (12)	O3—Ge—Ca	140.06 (16)
O3^vi—Ca—Cu^viii	138.84 (13)	O3^xiii—Ge—Ca	116.47 (18)
O3^vii—Ca—Cu^viii	97.40 (12)	Ca^ii—Ge—Ca	99.04 (2)
Ge^ii—Ca—Cu^viii	137.40 (3)	Ca^xiv—Ge—Ca	159.74 (6)
Ge^i—Ca—Cu^viii	66.250 (19)	Ge—O1—Cu^viii	120.7 (3)
O2^i—Ca—Cu^ix	120.18 (16)	Ge—O1—Cu^xv	119.2 (3)
O2^ii—Ca—Cu^ix	39.34 (15)	Cu^viii—O1—Cu^xv	98.1 (2)
O1^iii—Ca—Cu^ix	36.49 (12)	Ge—O1—Ca	115.0 (3)
O1—Ca—Cu^ix	83.43 (15)	Cu^viii—O1—Ca	97.5 (2)
O3^iv—Ca—Cu^ix	80.57 (12)	Cu^xv—O1—Ca	102.5 (2)
O3^v—Ca—Cu^ix	147.59 (10)	Ge—O2—Cu^xiv	138.1 (4)
O3^vi—Ca—Cu^ix	97.40 (12)	Ge—O2—Ca^ii	103.8 (3)
O3^vii—Ca—Cu^ix	138.84 (13)	Cu^xiv—O2—Ca^ii	95.4 (2)
Ge^ii—Ca—Cu^ix	66.250 (19)	Ge—O3—Ge^xvi	129.5 (3)
Ge^i—Ca—Cu^ix	137.40 (3)	Ge—O3—Ca^v	120.5 (3)
Cu^viii—Ca—Cu^ix	109.53 (8)	Ge^xvi—O3—Ca^v	99.2 (3)
O1^viii—Cu—O1^x	179.8 (4)	Ge—O3—Ca^xiv	100.0 (2)
O1^viii—Cu—O2^vii	90.4 (2)	Ge^xvi—O3—Ca^xiv	89.1 (2)
O1^x—Cu—O2^vii	89.7 (2)	Ca^v—O3—Ca^xiv	114.56 (17)

Symmetry codes: (i) x−1/2, −y+1/2, z−1/2; (ii) −x+1/2, −y+1/2, −z+1; (iii) −x, y, −z+1/2; (iv) x−1/2, −y+1/2, z+1/2; (v) −x+1/2, −y+1/2, −z; (vi) −x+1/2, y+1/2, −z+1/2; (vii) x−1/2, y+1/2, z; (viii) −x, −y+1, −z; (ix) −x, −y+1, −z+1; (x) x, −y+1, z+1/2; (xi) −x, y+1, −z+1/2; (xii) x, y+1, z; (xiii) x, −y, z+1/2; (xiv) x+1/2, y−1/2, z; (xv) x, y−1, z; (xvi) x, −y, z−1/2.

(cacu_729K)

Crystal data

CaCuGe2O6	F(000) = 644
Mr = 344.8	Dx = 4.72 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 1642 reflections
a = 10.2405 (12) Å	θ = 3.0–27.8°
b = 9.1780 (8) Å	µ = 17.66 mm^−1
c = 5.4003 (7) Å	T = 729 K
β = 107.072 (11)°	Cuboid, pale green
V = 485.19 (9) Å^3	0.14 × 0.13 × 0.10 mm
Z = 4

Data collection

STOE IPDS 1 diffractometer	500 independent reflections
Plane graphite monochromator	374 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm^-1	Rint = 0.057
rotation method scans	θmax = 28.1°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) ?	h = −13→13
Tmin = 0.102, Tmax = 0.172	k = −12→12
1641 measured reflections	l = −6→6

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0203P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.026	(Δ/σ)max < 0.001
wR(F^2) = 0.052	Δρmax = 0.73 e Å^−3
S = 0.94	Δρmin = −0.61 e Å^−3
500 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
48 parameters	Extinction coefficient: 0.0055 (5)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0	0.30077 (17)	0.25	0.0207 (4)
Cu	0	0.90638 (11)	0.25	0.0159 (2)
Ge	0.28308 (5)	0.09741 (6)	0.21294 (11)	0.01320 (19)
O1	0.1064 (3)	0.0916 (5)	0.1211 (8)	0.0195 (8)
O2	0.3599 (4)	0.2586 (4)	0.3324 (9)	0.0301 (11)
O3	0.3558 (4)	0.0266 (5)	−0.0208 (8)	0.0204 (9)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca	0.0253 (8)	0.0193 (8)	0.0164 (9)	0	0.0045 (7)	0
Cu	0.0153 (4)	0.0212 (4)	0.0095 (5)	0	0.0010 (4)	0
Ge	0.0111 (3)	0.0172 (3)	0.0112 (3)	0.0004 (2)	0.0030 (2)	−0.0016 (3)
O1	0.0096 (14)	0.035 (2)	0.012 (2)	0.0061 (17)	−0.0009 (15)	0.0016 (18)
O2	0.036 (2)	0.023 (2)	0.029 (3)	−0.0069 (16)	0.005 (2)	−0.0091 (18)
O3	0.0146 (17)	0.031 (2)	0.015 (2)	0.0009 (15)	0.0028 (17)	−0.0097 (17)

Geometric parameters (Å, º)

Ca—O2^i	2.354 (4)	Cu—O1^xii	2.237 (4)
Ca—O2^ii	2.354 (4)	Cu—Ca^viii	3.3023 (12)
Ca—O1^iii	2.409 (4)	Cu—Ca^ix	3.3023 (12)
Ca—O1	2.409 (4)	Cu—Ca^xi	3.6197 (17)
Ca—O3^iv	2.701 (4)	Ge—O2	1.710 (4)
Ca—O3^v	2.701 (4)	Ge—O1	1.731 (3)
Ca—O3^vi	2.711 (4)	Ge—O3	1.767 (4)
Ca—O3^vii	2.711 (4)	Ge—O3^xiii	1.813 (4)
Ca—Ge^ii	3.2306 (8)	Ge—Ca^ii	3.2306 (8)
Ca—Ge^i	3.2306 (8)	Ge—Ca^xiv	3.4822 (13)
Ca—Cu^viii	3.3023 (12)	O1—Cu^viii	1.980 (4)
Ca—Cu^ix	3.3023 (12)	O1—Cu^xv	2.237 (4)
Cu—O1^x	1.980 (4)	O2—Cu^xiv	2.115 (4)
Cu—O1^viii	1.980 (4)	O2—Ca^ii	2.354 (4)
Cu—O2^vii	2.115 (5)	O3—Ge^xvi	1.813 (4)
Cu—O2^vi	2.115 (5)	O3—Ca^iv	2.701 (4)
Cu—O1^xi	2.237 (4)	O3—Ca^xiv	2.711 (4)
O2^i—Ca—O2^ii	153.2 (2)	O1^x—Cu—O2^vi	90.76 (17)
O2^i—Ca—O1^iii	83.81 (15)	O1^viii—Cu—O2^vi	89.94 (17)
O2^ii—Ca—O1^iii	74.87 (13)	O2^vii—Cu—O2^vi	100.2 (2)
O2^i—Ca—O1	74.87 (13)	O1^x—Cu—O1^xi	97.71 (13)
O2^ii—Ca—O1	83.81 (15)	O1^viii—Cu—O1^xi	81.45 (15)
O1^iii—Ca—O1	74.3 (2)	O2^vii—Cu—O1^xi	167.22 (14)
O2^i—Ca—O3^iv	87.61 (13)	O2^vi—Cu—O1^xi	89.96 (16)
O2^ii—Ca—O3^iv	108.25 (13)	O1^x—Cu—O1^xii	81.45 (15)
O1^iii—Ca—O3^iv	162.63 (14)	O1^viii—Cu—O1^xii	97.71 (13)
O1—Ca—O3^iv	88.90 (13)	O2^vii—Cu—O1^xii	89.96 (16)
O2^i—Ca—O3^v	108.25 (13)	O2^vi—Cu—O1^xii	167.22 (14)
O2^ii—Ca—O3^v	87.61 (13)	O1^xi—Cu—O1^xii	81.1 (2)
O1^iii—Ca—O3^v	88.90 (13)	O1^x—Cu—Ca^viii	134.50 (12)
O1—Ca—O3^v	162.62 (14)	O1^viii—Cu—Ca^viii	46.37 (12)
O3^iv—Ca—O3^v	108.17 (17)	O2^vii—Cu—Ca^viii	88.03 (13)
O2^i—Ca—O3^vi	140.91 (14)	O2^vi—Cu—Ca^viii	45.24 (12)
O2^ii—Ca—O3^vi	65.02 (12)	O1^xi—Cu—Ca^viii	93.79 (11)
O1^iii—Ca—O3^vi	132.42 (13)	O1^xii—Cu—Ca^viii	143.96 (9)
O1—Ca—O3^vi	122.99 (11)	O1^x—Cu—Ca^ix	46.37 (12)
O3^iv—Ca—O3^vi	60.93 (6)	O1^viii—Cu—Ca^ix	134.50 (12)
O3^v—Ca—O3^vi	65.71 (13)	O2^vii—Cu—Ca^ix	45.24 (12)
O2^i—Ca—O3^vii	65.02 (12)	O2^vi—Cu—Ca^ix	88.03 (13)
O2^ii—Ca—O3^vii	140.91 (14)	O1^xi—Cu—Ca^ix	143.96 (9)
O1^iii—Ca—O3^vii	122.99 (11)	O1^xii—Cu—Ca^ix	93.79 (11)
O1—Ca—O3^vii	132.42 (13)	Ca^viii—Cu—Ca^ix	109.70 (6)
O3^iv—Ca—O3^vii	65.71 (13)	O1^x—Cu—Ca^xi	89.46 (12)
O3^v—Ca—O3^vii	60.93 (6)	O1^viii—Cu—Ca^xi	89.46 (12)
O3^vi—Ca—O3^vii	80.25 (16)	O2^vii—Cu—Ca^xi	129.90 (12)
O2^i—Ca—Ge^ii	172.79 (12)	O2^vi—Cu—Ca^xi	129.90 (12)
O2^ii—Ca—Ge^ii	30.88 (10)	O1^xi—Cu—Ca^xi	40.56 (10)
O1^iii—Ca—Ge^ii	102.78 (9)	O1^xii—Cu—Ca^xi	40.56 (10)
O1—Ca—Ge^ii	103.88 (8)	Ca^viii—Cu—Ca^xi	125.15 (3)
O3^iv—Ca—Ge^ii	85.26 (8)	Ca^ix—Cu—Ca^xi	125.15 (3)
O3^v—Ca—Ge^ii	75.12 (8)	O2—Ge—O1	117.45 (19)
O3^vi—Ca—Ge^ii	34.14 (8)	O2—Ge—O3	110.1 (2)
O3^vii—Ca—Ge^ii	112.66 (9)	O1—Ge—O3	114.10 (18)
O2^i—Ca—Ge^i	30.88 (10)	O2—Ge—O3^xiii	102.0 (2)
O2^ii—Ca—Ge^i	172.79 (12)	O1—Ge—O3^xiii	111.05 (18)
O1^iii—Ca—Ge^i	103.88 (8)	O3—Ge—O3^xiii	100.05 (12)
O1—Ca—Ge^i	102.78 (9)	O2—Ge—Ca^ii	44.96 (15)
O3^iv—Ca—Ge^i	75.12 (8)	O1—Ge—Ca^ii	130.66 (14)
O3^v—Ca—Ge^i	85.26 (8)	O3—Ge—Ca^ii	115.14 (11)
O3^vi—Ca—Ge^i	112.66 (9)	O3^xiii—Ge—Ca^ii	57.02 (13)
O3^vii—Ca—Ge^i	34.14 (8)	O2—Ge—Ca^xiv	116.09 (15)
Ge^ii—Ca—Ge^i	146.37 (6)	O1—Ge—Ca^xiv	126.00 (14)
O2^i—Ca—Cu^viii	39.63 (11)	O3—Ge—Ca^xiv	50.06 (13)
O2^ii—Ca—Cu^viii	120.25 (12)	O3^xiii—Ge—Ca^xiv	49.99 (14)
O1^iii—Ca—Cu^viii	83.45 (11)	Ca^ii—Ge—Ca^xiv	85.16 (3)
O1—Ca—Cu^viii	36.52 (9)	O2—Ge—Ca	79.29 (15)
O3^iv—Ca—Cu^viii	80.32 (8)	O1—Ge—Ca	38.71 (14)
O3^v—Ca—Cu^viii	147.52 (8)	O3—Ge—Ca	140.02 (12)
O3^vi—Ca—Cu^viii	138.65 (9)	O3^xiii—Ge—Ca	116.31 (14)
O3^vii—Ca—Cu^viii	97.46 (8)	Ca^ii—Ge—Ca	99.036 (19)
Ge^ii—Ca—Cu^viii	137.35 (2)	Ca^xiv—Ge—Ca	159.73 (4)
Ge^i—Ca—Cu^viii	66.267 (17)	Ge—O1—Cu^viii	120.5 (2)
O2^i—Ca—Cu^ix	120.25 (12)	Ge—O1—Cu^xv	119.9 (2)
O2^ii—Ca—Cu^ix	39.63 (11)	Cu^viii—O1—Cu^xv	98.55 (15)
O1^iii—Ca—Cu^ix	36.52 (9)	Ge—O1—Ca	114.6 (2)
O1—Ca—Cu^ix	83.45 (11)	Cu^viii—O1—Ca	97.11 (14)
O3^iv—Ca—Cu^ix	147.52 (7)	Cu^xv—O1—Ca	102.29 (15)
O3^v—Ca—Cu^ix	80.32 (8)	Ge—O2—Cu^xiv	137.8 (3)
O3^vi—Ca—Cu^ix	97.46 (8)	Ge—O2—Ca^ii	104.2 (2)
O3^vii—Ca—Cu^ix	138.65 (9)	Cu^xiv—O2—Ca^ii	95.13 (15)
Ge^ii—Ca—Cu^ix	66.268 (17)	Ge—O3—Ge^xvi	129.5 (2)
Ge^i—Ca—Cu^ix	137.35 (2)	Ge—O3—Ca^iv	120.88 (19)
Cu^viii—Ca—Cu^ix	109.70 (6)	Ge^xvi—O3—Ca^iv	99.06 (18)
O1^x—Cu—O1^viii	178.9 (2)	Ge—O3—Ca^xiv	99.95 (18)
O1^x—Cu—O2^vii	89.94 (17)	Ge^xvi—O3—Ca^xiv	88.84 (16)
O1^viii—Cu—O2^vii	90.76 (17)	Ca^iv—O3—Ca^xiv	114.29 (13)

Symmetry codes: (i) x−1/2, −y+1/2, z−1/2; (ii) −x+1/2, −y+1/2, −z+1; (iii) −x, y, −z+1/2; (iv) −x+1/2, −y+1/2, −z; (v) x−1/2, −y+1/2, z+1/2; (vi) −x+1/2, y+1/2, −z+1/2; (vii) x−1/2, y+1/2, z; (viii) −x, −y+1, −z; (ix) −x, −y+1, −z+1; (x) x, −y+1, z+1/2; (xi) x, y+1, z; (xii) −x, y+1, −z+1/2; (xiii) x, −y, z+1/2; (xiv) x+1/2, y−1/2, z; (xv) x, y−1, z; (xvi) x, −y, z−1/2.

(cacu_763K)

Crystal data

CaCuGe2O6	F(000) = 644
Mr = 344.8	Dx = 4.716 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 1974 reflections
a = 10.2430 (12) Å	θ = 3.0–27.8°
b = 9.1821 (8) Å	µ = 17.65 mm^−1
c = 5.4015 (8) Å	T = 763 K
β = 107.074 (10)°	Cuboid, pale green
V = 485.63 (10) Å^3	0.14 × 0.13 × 0.10 mm
Z = 4

Data collection

STOE IPDS 1 diffractometer	523 independent reflections
Plane graphite monochromator	398 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm^-1	Rint = 0.043
rotation method scans	θmax = 28.2°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) ?	h = −13→13
Tmin = 0.104, Tmax = 0.170	k = −12→12
2188 measured reflections	l = −6→6

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0367P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.032	(Δ/σ)max < 0.001
wR(F^2) = 0.071	Δρmax = 0.75 e Å^−3
S = 1.07	Δρmin = −0.80 e Å^−3
523 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
48 parameters	Extinction coefficient: 0.0054 (6)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0	0.3006 (2)	0.25	0.0244 (5)
Cu	0	0.90627 (12)	0.25	0.0187 (3)
Ge	0.28312 (6)	0.09730 (6)	0.21289 (13)	0.0161 (2)
O1	0.1062 (4)	0.0915 (5)	0.1198 (9)	0.0219 (10)
O2	0.3588 (5)	0.2586 (5)	0.3323 (10)	0.0336 (13)
O3	0.3560 (4)	0.0259 (5)	−0.0209 (9)	0.0225 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca	0.0289 (9)	0.0207 (9)	0.0216 (10)	0	0.0045 (8)	0
Cu	0.0175 (5)	0.0215 (5)	0.0149 (6)	0	0.0013 (4)	0
Ge	0.0132 (3)	0.0188 (3)	0.0155 (4)	0.0011 (3)	0.0030 (2)	−0.0012 (3)
O1	0.0167 (19)	0.032 (2)	0.015 (2)	0.0046 (19)	0.0023 (17)	0.002 (2)
O2	0.044 (3)	0.025 (3)	0.029 (3)	−0.007 (2)	0.006 (2)	−0.006 (2)
O3	0.018 (2)	0.032 (3)	0.017 (2)	−0.0006 (17)	0.0044 (19)	−0.0084 (19)

Geometric parameters (Å, º)

Ca—O2^i	2.358 (5)	Cu—O1^xii	2.241 (5)
Ca—O2^ii	2.358 (5)	Cu—Ca^viii	3.3016 (14)
Ca—O1	2.411 (5)	Cu—Ca^ix	3.3016 (14)
Ca—O1^iii	2.411 (5)	Cu—Ca^xi	3.620 (2)
Ca—O3^iv	2.705 (5)	Ge—O2	1.708 (5)
Ca—O3^v	2.705 (5)	Ge—O1	1.733 (4)
Ca—O3^vi	2.707 (5)	Ge—O3	1.771 (5)
Ca—O3^vii	2.707 (5)	Ge—O3^xiii	1.810 (4)
Ca—Ge^ii	3.2322 (9)	Ge—Ca^ii	3.2322 (9)
Ca—Ge^i	3.2322 (9)	Ge—Ca^xiv	3.4839 (16)
Ca—Cu^viii	3.3016 (14)	O1—Cu^viii	1.974 (4)
Ca—Cu^ix	3.3016 (14)	O1—Cu^xv	2.241 (5)
Cu—O1^x	1.974 (4)	O2—Cu^xiv	2.122 (5)
Cu—O1^viii	1.974 (4)	O2—Ca^ii	2.358 (5)
Cu—O2^vii	2.122 (5)	O3—Ge^xvi	1.810 (4)
Cu—O2^vi	2.122 (5)	O3—Ca^v	2.705 (5)
Cu—O1^xi	2.241 (5)	O3—Ca^xiv	2.707 (5)
O2^i—Ca—O2^ii	153.4 (2)	O1^x—Cu—O2^vi	90.67 (19)
O2^i—Ca—O1	74.92 (16)	O1^viii—Cu—O2^vi	90.10 (19)
O2^ii—Ca—O1	83.87 (17)	O2^vii—Cu—O2^vi	100.6 (3)
O2^i—Ca—O1^iii	83.87 (17)	O1^x—Cu—O1^xi	97.79 (15)
O2^ii—Ca—O1^iii	74.92 (16)	O1^viii—Cu—O1^xi	81.30 (18)
O1—Ca—O1^iii	74.5 (2)	O2^vii—Cu—O1^xi	166.95 (17)
O2^i—Ca—O3^iv	108.06 (15)	O2^vi—Cu—O1^xi	89.75 (19)
O2^ii—Ca—O3^iv	87.79 (16)	O1^x—Cu—O1^xii	81.30 (18)
O1—Ca—O3^iv	162.91 (16)	O1^viii—Cu—O1^xii	97.79 (15)
O1^iii—Ca—O3^iv	88.98 (15)	O2^vii—Cu—O1^xii	89.75 (19)
O2^i—Ca—O3^v	87.79 (16)	O2^vi—Cu—O1^xii	166.95 (17)
O2^ii—Ca—O3^v	108.06 (16)	O1^xi—Cu—O1^xii	81.2 (2)
O1—Ca—O3^v	88.98 (15)	O1^x—Cu—Ca^viii	134.52 (14)
O1^iii—Ca—O3^v	162.91 (16)	O1^viii—Cu—Ca^viii	46.43 (13)
O3^iv—Ca—O3^v	107.8 (2)	O2^vii—Cu—Ca^viii	88.14 (15)
O2^i—Ca—O3^vi	140.98 (16)	O2^vi—Cu—Ca^viii	45.37 (14)
O2^ii—Ca—O3^vi	64.87 (15)	O1^xi—Cu—Ca^viii	93.62 (12)
O1—Ca—O3^vi	123.05 (13)	O1^xii—Cu—Ca^viii	144.10 (11)
O1^iii—Ca—O3^vi	132.19 (15)	O1^x—Cu—Ca^ix	46.43 (13)
O3^iv—Ca—O3^vi	65.55 (15)	O1^viii—Cu—Ca^ix	134.52 (14)
O3^v—Ca—O3^vi	60.89 (7)	O2^vii—Cu—Ca^ix	45.37 (14)
O2^i—Ca—O3^vii	64.87 (15)	O2^vi—Cu—Ca^ix	88.14 (15)
O2^ii—Ca—O3^vii	140.98 (16)	O1^xi—Cu—Ca^ix	144.10 (11)
O1—Ca—O3^vii	132.19 (15)	O1^xii—Cu—Ca^ix	93.62 (12)
O1^iii—Ca—O3^vii	123.05 (13)	Ca^viii—Cu—Ca^ix	109.77 (7)
O3^iv—Ca—O3^vii	60.89 (7)	O1^x—Cu—Ca^xi	89.40 (14)
O3^v—Ca—O3^vii	65.55 (15)	O1^viii—Cu—Ca^xi	89.40 (14)
O3^vi—Ca—O3^vii	80.32 (18)	O2^vii—Cu—Ca^xi	129.71 (14)
O2^i—Ca—Ge^ii	172.94 (14)	O2^vi—Cu—Ca^xi	129.71 (14)
O2^ii—Ca—Ge^ii	30.83 (11)	O1^xi—Cu—Ca^xi	40.62 (12)
O1—Ca—Ge^ii	104.05 (10)	O1^xii—Cu—Ca^xi	40.62 (12)
O1^iii—Ca—Ge^ii	102.67 (10)	Ca^viii—Cu—Ca^xi	125.11 (3)
O3^iv—Ca—Ge^ii	75.03 (9)	Ca^ix—Cu—Ca^xi	125.11 (3)
O3^v—Ca—Ge^ii	85.20 (9)	O2—Ge—O1	117.2 (2)
O3^vi—Ca—Ge^ii	34.04 (9)	O2—Ge—O3	110.5 (2)
O3^vii—Ca—Ge^ii	112.65 (11)	O1—Ge—O3	113.9 (2)
O2^i—Ca—Ge^i	30.83 (11)	O2—Ge—O3^xiii	101.9 (2)
O2^ii—Ca—Ge^i	172.94 (14)	O1—Ge—O3^xiii	111.3 (2)
O1—Ca—Ge^i	102.67 (10)	O3—Ge—O3^xiii	99.97 (13)
O1^iii—Ca—Ge^i	104.05 (10)	O2—Ge—Ca^ii	45.02 (18)
O3^iv—Ca—Ge^i	85.20 (9)	O1—Ge—Ca^ii	130.84 (16)
O3^v—Ca—Ge^i	75.03 (9)	O3—Ge—Ca^ii	115.14 (13)
O3^vi—Ca—Ge^i	112.65 (11)	O3^xiii—Ge—Ca^ii	56.87 (15)
O3^vii—Ca—Ge^i	34.04 (9)	O2—Ge—Ca^xiv	116.44 (17)
Ge^ii—Ca—Ge^i	146.26 (7)	O1—Ge—Ca^xiv	125.97 (16)
O2^i—Ca—Cu^viii	39.83 (13)	O3—Ge—Ca^xiv	49.92 (15)
O2^ii—Ca—Cu^viii	120.19 (14)	O3^xiii—Ge—Ca^xiv	50.05 (16)
O1—Ca—Cu^viii	36.39 (10)	Ca^ii—Ge—Ca^xiv	85.22 (4)
O1^iii—Ca—Cu^viii	83.63 (13)	O2—Ge—Ca	78.94 (18)
O3^iv—Ca—Cu^viii	147.57 (9)	O1—Ge—Ca	38.79 (16)
O3^v—Ca—Cu^viii	80.43 (10)	O3—Ge—Ca	140.13 (14)
O3^vi—Ca—Cu^viii	138.67 (10)	O3^xiii—Ge—Ca	116.30 (15)
O3^vii—Ca—Cu^viii	97.37 (10)	Ca^ii—Ge—Ca	99.00 (2)
Ge^ii—Ca—Cu^viii	137.40 (3)	Ca^xiv—Ge—Ca	159.69 (5)
Ge^i—Ca—Cu^viii	66.280 (19)	Ge—O1—Cu^viii	120.8 (3)
O2^i—Ca—Cu^ix	120.19 (14)	Ge—O1—Cu^xv	119.7 (2)
O2^ii—Ca—Cu^ix	39.83 (13)	Cu^viii—O1—Cu^xv	98.70 (18)
O1—Ca—Cu^ix	83.63 (13)	Ge—O1—Ca	114.4 (2)
O1^iii—Ca—Cu^ix	36.39 (10)	Cu^viii—O1—Ca	97.18 (16)
O3^iv—Ca—Cu^ix	80.43 (10)	Cu^xv—O1—Ca	102.14 (18)
O3^v—Ca—Cu^ix	147.57 (9)	Ge—O2—Cu^xiv	137.4 (3)
O3^vi—Ca—Cu^ix	97.37 (10)	Ge—O2—Ca^ii	104.2 (2)
O3^vii—Ca—Cu^ix	138.67 (10)	Cu^xiv—O2—Ca^ii	94.80 (18)
Ge^ii—Ca—Cu^ix	66.280 (19)	Ge—O3—Ge^xvi	129.5 (2)
Ge^i—Ca—Cu^ix	137.40 (3)	Ge—O3—Ca^v	120.6 (2)
Cu^viii—Ca—Cu^ix	109.77 (7)	Ge^xvi—O3—Ca^v	99.1 (2)
O1^x—Cu—O1^viii	178.8 (3)	Ge—O3—Ca^xiv	100.0 (2)
O1^x—Cu—O2^vii	90.10 (19)	Ge^xvi—O3—Ca^xiv	89.09 (18)
O1^viii—Cu—O2^vii	90.67 (19)	Ca^v—O3—Ca^xiv	114.45 (15)

Symmetry codes: (i) x−1/2, −y+1/2, z−1/2; (ii) −x+1/2, −y+1/2, −z+1; (iii) −x, y, −z+1/2; (iv) x−1/2, −y+1/2, z+1/2; (v) −x+1/2, −y+1/2, −z; (vi) −x+1/2, y+1/2, −z+1/2; (vii) x−1/2, y+1/2, z; (viii) −x, −y+1, −z; (ix) −x, −y+1, −z+1; (x) x, −y+1, z+1/2; (xi) x, y+1, z; (xii) −x, y+1, −z+1/2; (xiii) x, −y, z+1/2; (xiv) x+1/2, y−1/2, z; (xv) x, y−1, z; (xvi) x, −y, z−1/2.

(cacu_796K)

Crystal data

CaCuGe2O6	F(000) = 644
Mr = 344.8	Dx = 4.711 Mg m^−3
Monoclinic, C2/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -C 2yc	Cell parameters from 1823 reflections
a = 10.2448 (12) Å	θ = 2.2–28.0°
b = 9.1898 (9) Å	µ = 17.63 mm^−1
c = 5.4023 (7) Å	T = 796 K
β = 107.090 (14)°	Cuboid, pale green
V = 486.16 (10) Å^3	0.14 × 0.13 × 0.10 mm
Z = 4

Data collection

STOE IPDS 1 diffractometer	493 independent reflections
Plane graphite monochromator	407 reflections with I > 2σ(I)
Detector resolution: 6.67 pixels mm^-1	Rint = 0.034
rotation method scans	θmax = 28.0°, θmin = 3.0°
Absorption correction: empirical (using intensity measurements) ?	h = −13→13
Tmin = 0.102, Tmax = 0.172	k = −12→12
1633 measured reflections	l = −6→6

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.028P)^2] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.031	(Δ/σ)max < 0.001
wR(F^2) = 0.059	Δρmax = 0.63 e Å^−3
S = 1.07	Δρmin = −0.58 e Å^−3
493 reflections	Extinction correction: SHELXL, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
48 parameters	Extinction coefficient: 0.0063 (5)

Special details

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Ca	0	0.3008 (2)	0.25	0.0243 (4)
Cu	0	0.90668 (13)	0.25	0.0180 (3)
Ge	0.28310 (6)	0.09739 (6)	0.21290 (12)	0.0154 (2)
O1	0.1062 (4)	0.0921 (6)	0.1196 (3)	0.0223 (9)
O2	0.3591 (4)	0.2581 (4)	0.3332 (10)	0.0342 (12)
O3	0.3563 (4)	0.0253 (5)	−0.0207 (9)	0.0232 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ca	0.0292 (9)	0.0212 (9)	0.0201 (10)	0	0.0037 (8)	0
Cu	0.0171 (4)	0.0220 (5)	0.0128 (5)	0	0.0012 (4)	0
Ge	0.0126 (3)	0.0196 (3)	0.0136 (3)	0.0003 (3)	0.0030 (2)	−0.0019 (3)
O1	0.0115 (17)	0.037 (2)	0.016 (2)	0.0088 (19)	0.0007 (16)	−0.001 (2)
O2	0.041 (3)	0.025 (2)	0.034 (3)	−0.004 (2)	0.006 (2)	−0.005 (2)
O3	0.019 (2)	0.034 (3)	0.016 (2)	−0.0032 (18)	0.0044 (18)	−0.0079 (19)

Geometric parameters (Å, º)

Ca—O2^i	2.353 (5)	Cu—O1^xii	2.244 (5)
Ca—O2^ii	2.353 (5)	Cu—Ca^viii	3.3066 (15)
Ca—O1^iii	2.410 (5)	Cu—Ca^ix	3.3066 (15)
Ca—O1	2.410 (5)	Cu—Ca^xii	3.6223 (19)
Ca—O3^iv	2.701 (5)	Ge—O2	1.707 (4)
Ca—O3^v	2.701 (5)	Ge—O1	1.733 (4)
Ca—O3^vi	2.706 (5)	Ge—O3	1.775 (5)
Ca—O3^vii	2.706 (5)	Ge—O3^xiii	1.809 (4)
Ca—Ge^ii	3.2314 (9)	Ge—Ca^ii	3.2314 (9)
Ca—Ge^i	3.2314 (9)	Ge—Ca^xiv	3.4846 (16)
Ca—Cu^viii	3.3066 (15)	O1—Cu^viii	1.9731 (11)
Ca—Cu^ix	3.3066 (15)	O1—Cu^xv	2.244 (5)
Cu—O1^viii	1.9731 (11)	O2—Cu^xiv	2.1288 (10)
Cu—O1^x	1.9731 (11)	O2—Ca^ii	2.353 (5)
Cu—O2^v	2.1288 (11)	O3—Ge^xvi	1.809 (4)
Cu—O2^iv	2.1288 (11)	O3—Ca^xiv	2.701 (5)
Cu—O1^xi	2.244 (5)	O3—Ca^vi	2.706 (5)
O2^i—Ca—O2^ii	153.4 (2)	O1^viii—Cu—O2^iv	89.8 (2)
O2^i—Ca—O1^iii	83.90 (14)	O1^x—Cu—O2^iv	90.6 (2)
O2^ii—Ca—O1^iii	74.91 (7)	O2^v—Cu—O2^iv	100.2 (3)
O2^i—Ca—O1	74.91 (7)	O1^viii—Cu—O1^xi	98.03 (13)
O2^ii—Ca—O1	83.90 (14)	O1^x—Cu—O1^xi	81.49 (17)
O1^iii—Ca—O1	74.5 (2)	O2^v—Cu—O1^xi	89.96 (18)
O2^i—Ca—O3^iv	141.03 (17)	O2^iv—Cu—O1^xi	167.12 (16)
O2^ii—Ca—O3^iv	64.81 (12)	O1^viii—Cu—O1^xii	81.49 (17)
O1^iii—Ca—O3^iv	132.11 (11)	O1^x—Cu—O1^xii	98.03 (13)
O1—Ca—O3^iv	123.04 (13)	O2^v—Cu—O1^xii	167.12 (16)
O2^i—Ca—O3^v	64.81 (12)	O2^iv—Cu—O1^xii	89.96 (18)
O2^ii—Ca—O3^v	141.03 (17)	O1^xi—Cu—O1^xii	81.2 (2)
O1^iii—Ca—O3^v	123.04 (13)	O1^viii—Cu—Ca^viii	46.28 (13)
O1—Ca—O3^v	132.11 (11)	O1^x—Cu—Ca^viii	134.22 (15)
O3^iv—Ca—O3^v	80.40 (18)	O2^v—Cu—Ca^viii	88.02 (15)
O2^i—Ca—O3^vi	87.78 (15)	O2^iv—Cu—Ca^viii	45.15 (14)
O2^ii—Ca—O3^vi	108.10 (10)	O1^xi—Cu—Ca^viii	144.19 (4)
O1^iii—Ca—O3^vi	163.02 (15)	O1^xii—Cu—Ca^viii	93.74 (9)
O1—Ca—O3^vi	89.03 (15)	O1^viii—Cu—Ca^ix	134.22 (15)
O3^iv—Ca—O3^vi	60.91 (7)	O1^x—Cu—Ca^ix	46.28 (13)
O3^v—Ca—O3^vi	65.45 (16)	O2^v—Cu—Ca^ix	45.15 (14)
O2^i—Ca—O3^vii	108.10 (10)	O2^iv—Cu—Ca^ix	88.02 (15)
O2^ii—Ca—O3^vii	87.78 (15)	O1^xi—Cu—Ca^ix	93.74 (9)
O1^iii—Ca—O3^vii	89.03 (15)	O1^xii—Cu—Ca^ix	144.19 (4)
O1—Ca—O3^vii	163.02 (15)	Ca^viii—Cu—Ca^ix	109.55 (7)
O3^iv—Ca—O3^vii	65.45 (16)	O1^viii—Cu—Ca^xii	89.68 (15)
O3^v—Ca—O3^vii	60.91 (7)	O1^x—Cu—Ca^xii	89.68 (15)
O3^vi—Ca—O3^vii	107.7 (2)	O2^v—Cu—Ca^xii	129.89 (14)
O2^i—Ca—Ge^ii	172.97 (13)	O2^iv—Cu—Ca^xii	129.89 (14)
O2^ii—Ca—Ge^ii	30.78 (9)	O1^xi—Cu—Ca^xii	40.58 (11)
O1^iii—Ca—Ge^ii	102.60 (4)	O1^xii—Cu—Ca^xii	40.58 (11)
O1—Ca—Ge^ii	104.03 (5)	Ca^viii—Cu—Ca^xii	125.22 (4)
O3^iv—Ca—Ge^ii	34.04 (9)	Ca^ix—Cu—Ca^xii	125.22 (4)
O3^v—Ca—Ge^ii	112.74 (11)	O2—Ge—O1	117.1 (2)
O3^vi—Ca—Ge^ii	85.25 (10)	O2—Ge—O3	110.7 (2)
O3^vii—Ca—Ge^ii	75.00 (9)	O1—Ge—O3	114.03 (16)
O2^i—Ca—Ge^i	30.78 (9)	O2—Ge—O3^xiii	101.6 (2)
O2^ii—Ca—Ge^i	172.97 (13)	O1—Ge—O3^xiii	111.6 (2)
O1^iii—Ca—Ge^i	104.03 (5)	O3—Ge—O3^xiii	99.79 (14)
O1—Ca—Ge^i	102.60 (4)	O2—Ge—Ca^ii	44.87 (17)
O3^iv—Ca—Ge^i	112.74 (11)	O1—Ge—Ca^ii	130.81 (10)
O3^v—Ca—Ge^i	34.04 (9)	O3—Ge—Ca^ii	115.06 (13)
O3^vi—Ca—Ge^i	75.00 (9)	O3^xiii—Ge—Ca^ii	56.70 (15)
O3^vii—Ca—Ge^i	85.25 (10)	O2—Ge—Ca^xiv	116.31 (16)
Ge^ii—Ca—Ge^i	146.35 (7)	O1—Ge—Ca^xiv	126.13 (17)
O2^i—Ca—Cu^viii	39.90 (4)	O3—Ge—Ca^xiv	49.72 (15)
O2^ii—Ca—Cu^viii	120.10 (14)	O3^xiii—Ge—Ca^xiv	50.08 (16)
O1^iii—Ca—Cu^viii	83.58 (10)	Ca^ii—Ge—Ca^xiv	85.19 (4)
O1—Ca—Cu^viii	36.28 (3)	O2—Ge—Ca	78.99 (16)
O3^iv—Ca—Cu^viii	138.76 (11)	O1—Ge—Ca	38.70 (15)
O3^v—Ca—Cu^viii	97.42 (10)	O3—Ge—Ca	140.29 (14)
O3^vi—Ca—Cu^viii	80.56 (10)	O3^xiii—Ge—Ca	116.34 (16)
O3^vii—Ca—Cu^viii	147.67 (9)	Ca^ii—Ge—Ca	99.00 (2)
Ge^ii—Ca—Cu^viii	137.34 (3)	Ca^xiv—Ge—Ca	159.74 (5)
Ge^i—Ca—Cu^viii	66.328 (18)	Ge—O1—Cu^viii	120.8 (2)
O2^i—Ca—Cu^ix	120.10 (14)	Ge—O1—Cu^xv	119.5 (2)
O2^ii—Ca—Cu^ix	39.90 (4)	Cu^viii—O1—Cu^xv	98.51 (16)
O1^iii—Ca—Cu^ix	36.28 (3)	Ge—O1—Ca	114.6 (2)
O1—Ca—Cu^ix	83.58 (10)	Cu^viii—O1—Ca	97.44 (15)
O3^iv—Ca—Cu^ix	97.42 (10)	Cu^xv—O1—Ca	102.16 (16)
O3^v—Ca—Cu^ix	138.76 (11)	Ge—O2—Cu^xiv	137.4 (3)
O3^vi—Ca—Cu^ix	147.67 (9)	Ge—O2—Ca^ii	104.4 (2)
O3^vii—Ca—Cu^ix	80.56 (10)	Cu^xiv—O2—Ca^ii	94.95 (16)
Ge^ii—Ca—Cu^ix	66.328 (18)	Ge—O3—Ge^xvi	129.4 (3)
Ge^i—Ca—Cu^ix	137.34 (3)	Ge—O3—Ca^xiv	100.2 (2)
Cu^viii—Ca—Cu^ix	109.55 (7)	Ge^xvi—O3—Ca^xiv	89.27 (18)
O1^viii—Cu—O1^x	179.4 (3)	Ge—O3—Ca^vi	120.4 (2)
O1^viii—Cu—O2^v	90.6 (2)	Ge^xvi—O3—Ca^vi	99.1 (2)
O1^x—Cu—O2^v	89.8 (2)	Ca^xiv—O3—Ca^vi	114.55 (16)

Symmetry codes: (i) x−1/2, −y+1/2, z−1/2; (ii) −x+1/2, −y+1/2, −z+1; (iii) −x, y, −z+1/2; (iv) −x+1/2, y+1/2, −z+1/2; (v) x−1/2, y+1/2, z; (vi) −x+1/2, −y+1/2, −z; (vii) x−1/2, −y+1/2, z+1/2; (viii) −x, −y+1, −z; (ix) −x, −y+1, −z+1; (x) x, −y+1, z+1/2; (xi) −x, y+1, −z+1/2; (xii) x, y+1, z; (xiii) x, −y, z+1/2; (xiv) x+1/2, y−1/2, z; (xv) x, y−1, z; (xvi) x, −y, z−1/2.