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The basic building units of brownmillerite-type
A2B2O
5 structures are perovskite-like layers of corner-sharing
BO
6 octahedra and
zweier single chains of
BO
4 tetrahedra. A three-dimensional framework is formed by alternate stacking of octahedral layers and sheets of tetrahedral chains. The compound Ca
2Fe
2O
5 is known to have
symmetry at ambient conditions. The space group
was reported to be evident above 963 K. New high-temperature single-crystal X-ray diffraction experiments at 1100 K revealed that Ca
2Fe
2O
5 forms an incommensurately modulated structure adopting the superspace group
Imma(00γ)
s00, with γ = 0.588 (2). The modulation affects the sequence of the enantiomorphic (right- and left-handed) oriented tetrahedral chains within the layer, breaking the lattice periodicity along
c. This ordering can be modelled with crenel occupation modulation functions for the tetrahedrally coordinated Fe, as well as for the O atom interconnecting the tetrahedra.
Supporting information
Data collection: STOE X-AREA; cell refinement: STOE X-AREA; data reduction: STOE X-RED; program(s) used to refine structure: (Jana2000; Petricek and Dusek, 2000); software used to prepare material for publication: (Jana2000; Petricek and Dusek, 2000).
Crystal data top
Ca2Fe2O5 | F(000) = 528 |
Mr = 271.8 | Dx = 3.867 Mg m−3 |
Orthorhombic, Imma(00γ)s00† | Mo Kα radiation, λ = 0.71073 Å |
q = 0.58800c* | Cell parameters from 2473 reflections |
a = 5.4931 (12) Å | θ = 2.7–29.5° |
b = 15.038 (3) Å | µ = 8.33 mm−1 |
c = 5.6511 (11) Å | T = 1100 K |
V = 466.79 (17) Å3 | Plate, reddish-brown |
Z = 4 | 0.18 × 0.18 × 0.06 mm |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, x3, 1/2+x4; (3) x1, 1/2−x2, x3, x4; (4) −x1, 1/2−x2, x3, 1/2+x4; (5) −x1, −x2, −x3, −x4; (6) x1, −x2, −x3, 1/2−x4; (7) −x1, 1/2+x2, −x3, −x4; (8) x1, 1/2+x2, −x3, 1/2−x4; (9) 1/2+x1, 1/2+x2, 1/2+x3, x4; (10) 1/2−x1, 1/2+x2, 1/2+x3, 1/2+x4; (11) 1/2+x1, −x2, 1/2+x3, x4; (12) 1/2−x1, −x2, 1/2+x3, 1/2+x4; (13) 1/2−x1, 1/2−x2, 1/2−x3, −x4; (14) 1/2+x1, 1/2−x2, 1/2−x3, 1/2−x4; (15) 1/2−x1, x2, 1/2−x3, −x4; (16) 1/2+x1, x2, 1/2−x3, 1/2−x4.
|
Data collection top
STOE IPDS 2 diffractometer | 934 independent reflections |
Radiation source: sealed X-ray tube, 12 x 0.4 mm long-fine focus | 759 reflections with I > 3σ(I) |
Plane graphite monochromator | Rint = 0.059 |
Detector resolution: 6.67 pixels mm-1 | θmax = 29.3°, θmin = 2.7° |
rotation method scans | h = −7→7 |
Absorption correction: integration STOE X-RED | k = −20→20 |
Tmin = 0.309, Tmax = 0.609 | l = −7→7 |
6040 measured reflections | |
Refinement top
Refinement on F | 43 parameters |
R[F2 > 2σ(F2)] = 0.053 | Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2) |
wR(F2) = 0.055 | (Δ/σ)max = 0.001 |
S = 2.91 | Δρmax = 1.29 e Å−3 |
934 reflections | Δρmin = −1.96 e Å−3 |
Crystal data top
Ca2Fe2O5 | V = 466.79 (17) Å3 |
Mr = 271.8 | Z = 4 |
Orthorhombic, Imma(00γ)s00† | Mo Kα radiation |
q = 0.58800c* | µ = 8.33 mm−1 |
a = 5.4931 (12) Å | T = 1100 K |
b = 15.038 (3) Å | 0.18 × 0.18 × 0.06 mm |
c = 5.6511 (11) Å | |
† Symmetry operations: (1) x1, x2, x3, x4; (2) −x1, x2, x3, 1/2+x4; (3) x1, 1/2−x2, x3, x4; (4) −x1, 1/2−x2, x3, 1/2+x4; (5) −x1, −x2, −x3, −x4; (6) x1, −x2, −x3, 1/2−x4; (7) −x1, 1/2+x2, −x3, −x4; (8) x1, 1/2+x2, −x3, 1/2−x4; (9) 1/2+x1, 1/2+x2, 1/2+x3, x4; (10) 1/2−x1, 1/2+x2, 1/2+x3, 1/2+x4; (11) 1/2+x1, −x2, 1/2+x3, x4; (12) 1/2−x1, −x2, 1/2+x3, 1/2+x4; (13) 1/2−x1, 1/2−x2, 1/2−x3, −x4; (14) 1/2+x1, 1/2−x2, 1/2−x3, 1/2−x4; (15) 1/2−x1, x2, 1/2−x3, −x4; (16) 1/2+x1, x2, 1/2−x3, 1/2−x4.
|
Data collection top
STOE IPDS 2 diffractometer | 934 independent reflections |
Absorption correction: integration STOE X-RED | 759 reflections with I > 3σ(I) |
Tmin = 0.309, Tmax = 0.609 | Rint = 0.059 |
6040 measured reflections | |
Refinement top
R[F2 > 2σ(F2)] = 0.053 | 43 parameters |
wR(F2) = 0.055 | Δρmax = 1.29 e Å−3 |
S = 2.91 | Δρmin = −1.96 e Å−3 |
934 reflections | |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Fe1 | 0 | 0 | 0.5 | 0.0218 (2) | |
Fe2 | 0.94636 (15) | 0.25 | 0.56859 (18) | 0.0203 (2) | |
Ca1 | 0 | 0.10808 (7) | 0.02377 (19) | 0.0304 (3) | |
O1 | 0.75 | 0.0131 (2) | 0.75 | 0.0259 (9) | |
O2 | 0 | 0.1413 (2) | 0.4317 (7) | 0.0370 (11) | |
O3 | 0.4021 (7) | 0.25 | 0.6255 (9) | 0.0265 (14) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Fe1 | 0.0133 (3) | 0.0378 (5) | 0.0142 (4) | 0 | 0 | −0.0010 (4) |
Fe2 | 0.0234 (4) | 0.0163 (4) | 0.0213 (5) | 0 | −0.0001 (3) | 0 |
Ca1 | 0.0395 (5) | 0.0233 (4) | 0.0284 (5) | 0 | 0 | 0.0008 (4) |
O1 | 0.0178 (12) | 0.0364 (17) | 0.0236 (16) | 0 | 0.0094 (12) | 0 |
O2 | 0.052 (2) | 0.0231 (16) | 0.036 (2) | 0 | 0 | −0.0070 (16) |
O3 | 0.0187 (19) | 0.031 (3) | 0.030 (3) | 0 | −0.0051 (17) | 0 |
Geometric parameters (Å, º) top | Average | Minimum | Maximum |
Fe1—O1i | 1.980 (2) | 1.9676 (8) | 1.9927 (8) |
Fe1—O1ii | 1.980 (2) | 1.9676 (7) | 1.9927 (8) |
Fe1—O1iii | 1.980 (2) | 1.9676 (8) | 1.9927 (8) |
Fe1—O1iv | 1.980 (2) | 1.9676 (7) | 1.9927 (8) |
Fe1—O2 | 2.162 (4) | 2.160 (4) | 2.163 (4) |
Fe1—O2v | 2.162 (4) | 2.160 (4) | 2.163 (4) |
Fe2—O2vi | 1.844 (4) | 1.828 (4) | 1.852 (4) |
Fe2—O2vii | 1.844 (4) | 1.828 (4) | 1.852 (4) |
Fe2—O3viii | 1.918 (5) | 1.918 (5) | 1.918 (5) |
Fe2—O3iii | 1.941 (4) | 1.941 (4) | 1.941 (4) |
Fe2—O3ix | 1.745 (5) | 1.745 (5) | 1.745 (5) |
Ca1—O1x | 2.514 (4) | 2.486 (3) | 2.543 (3) |
Ca1—O1ii | 2.616 (4) | 2.581 (4) | 2.652 (3) |
Ca1—O1xi | 2.514 (4) | 2.486 (3) | 2.543 (3) |
Ca1—O1iv | 2.616 (4) | 2.581 (4) | 2.652 (3) |
Ca1—O2 | 2.360 (4) | 2.359 (4) | 2.360 (4) |
Ca1—O2xii | 2.802 (5) | 2.622 (5) | 2.984 (5) |
Ca1—O2xiii | 2.805 (5) | 2.622 (5) | 2.984 (5) |
Ca1—O3xiv | 2.369 (2) | 2.356 (2) | 2.376 (2) |
Ca1—O3xv | 2.369 (2) | 2.356 (2) | 2.376 (2) |
| | | |
O1i—Fe1—O1ii | 179.36 (15) | 178.99 (17) | 180 |
O1i—Fe1—O1iii | 87.83 (14) | 87.83 (16) | 87.83 (12) |
O1i—Fe1—O1iv | 92.18 (14) | 91.98 (14) | 92.37 (13) |
O1i—Fe1—O2 | 91.70 (18) | 89.57 (16) | 93.86 (16) |
O1i—Fe1—O2v | 88.28 (18) | 86.79 (19) | 89.78 (19) |
O1ii—Fe1—O1i | 179.36 (15) | 178.99 (16) | 180 |
O1ii—Fe1—O1iii | 92.17 (14) | 91.98 (14) | 92.37 (14) |
O1ii—Fe1—O1iv | 87.83 (14) | 87.83 (16) | 87.83 (13) |
O1ii—Fe1—O2 | 88.29 (18) | 86.79 (19) | 89.8 (2) |
O1ii—Fe1—O2v | 91.73 (18) | 89.57 (16) | 93.85 (16) |
O1iii—Fe1—O1i | 87.83 (14) | 87.83 (16) | 87.83 (13) |
O1iii—Fe1—O1ii | 92.17 (14) | 91.98 (14) | 92.37 (13) |
O1iii—Fe1—O1iv | 179.36 (15) | 178.99 (17) | 180 |
O1iii—Fe1—O2 | 91.72 (18) | 89.57 (16) | 93.86 (16) |
O1iii—Fe1—O2v | 88.30 (18) | 86.79 (19) | 89.78 (19) |
O1iv—Fe1—O1i | 92.18 (14) | 91.98 (14) | 92.37 (14) |
O1iv—Fe1—O1ii | 87.83 (14) | 87.83 (16) | 87.83 (12) |
O1iv—Fe1—O1iii | 179.36 (15) | 178.99 (16) | 180 |
O1iv—Fe1—O2 | 88.29 (18) | 86.79 (19) | 89.8 (2) |
O1iv—Fe1—O2v | 91.69 (18) | 89.57 (16) | 93.85 (16) |
O2—Fe1—O2v | 177.79 (19) | 176.54 (19) | 179.9 (2) |
O2v—Fe1—O2 | 177.79 (19) | 176.54 (19) | 179.91 (19) |
O2vi—Fe2—O2vii | 124.81 (19) | 123.86 (19) | 126.69 (19) |
O2vi—Fe2—O3viii | 107.01 (15) | 106.39 (15) | 108.33 (15) |
O2vi—Fe2—O3iii | 105.22 (17) | 102.57 (17) | 106.45 (17) |
O2vi—Fe2—O3ix | 116.08 (13) | 116.08 (13) | 116.08 (13) |
O2vii—Fe2—O2vi | 124.81 (19) | 123.86 (19) | 126.69 (19) |
O2vii—Fe2—O3viii | 107.01 (15) | 106.39 (15) | 108.33 (15) |
O2vii—Fe2—O3iii | 105.22 (17) | 102.57 (17) | 106.45 (17) |
O2vii—Fe2—O3ix | 116.08 (13) | 116.08 (13) | 116.08 (13) |
O3viii—Fe2—O3iii | 106.2 (2) | 106.2 (2) | 106.2 (2) |
O3iii—Fe2—O3viii | 106.2 (2) | 106.2 (2) | 106.2 (2) |
O3iii—Fe2—O3ix | 72.5 (2) | 72.5 (2) | 72.5 (2) |
O3ix—Fe2—O3iii | 72.5 (2) | 72.5 (2) | 72.5 (2) |
O1x—Ca1—O1ii | 101.04 (13) | 100.21 (12) | 101.82 (12) |
O1x—Ca1—O1xi | 66.21 (11) | 66.20 (12) | 66.23 (10) |
O1x—Ca1—O1iv | 67.56 (13) | 66.32 (14) | 68.78 (14) |
O1x—Ca1—O2 | 136.22 (14) | 134.78 (13) | 137.60 (13) |
O1x—Ca1—O2xii | 67.79 (11) | 65.88 (12) | 69.73 (13) |
O1x—Ca1—O2xiii | 133.78 (11) | 131.88 (13) | 135.73 (13) |
O1x—Ca1—O3xiv | 115.21 (15) | 114.48 (16) | 115.52 (15) |
O1x—Ca1—O3xv | 98.84 (14) | 98.29 (13) | 100.00 (16) |
O1ii—Ca1—O1x | 101.04 (12) | 100.21 (13) | 101.82 (13) |
O1ii—Ca1—O1xi | 67.54 (12) | 66.32 (11) | 68.78 (11) |
O1ii—Ca1—O1iv | 63.33 (10) | 63.31 (9) | 63.35 (10) |
O1ii—Ca1—O2 | 70.73 (13) | 69.73 (14) | 71.74 (14) |
O1ii—Ca1—O2xii | 126.52 (11) | 124.57 (9) | 128.41 (10) |
O1ii—Ca1—O2xiii | 64.28 (11) | 62.10 (10) | 66.55 (11) |
O1ii—Ca1—O3xiv | 131.03 (13) | 129.75 (13) | 133.22 (13) |
O1ii—Ca1—O3xv | 159.76 (13) | 157.78 (13) | 160.89 (14) |
O1xi—Ca1—O1x | 66.21 (11) | 66.20 (12) | 66.23 (10) |
O1xi—Ca1—O1ii | 67.54 (13) | 66.32 (14) | 68.78 (14) |
O1xi—Ca1—O1iv | 101.03 (13) | 100.21 (12) | 101.82 (12) |
O1xi—Ca1—O2 | 136.19 (14) | 134.78 (13) | 137.60 (13) |
O1xi—Ca1—O2xii | 133.81 (11) | 131.88 (13) | 135.73 (13) |
O1xi—Ca1—O2xiii | 67.76 (11) | 65.88 (12) | 69.73 (13) |
O1xi—Ca1—O3xiv | 98.84 (14) | 98.29 (13) | 100.00 (16) |
O1xi—Ca1—O3xv | 115.20 (15) | 114.48 (16) | 115.52 (15) |
O1iv—Ca1—O1x | 67.56 (12) | 66.32 (11) | 68.78 (11) |
O1iv—Ca1—O1ii | 63.33 (10) | 63.31 (10) | 63.35 (10) |
O1iv—Ca1—O1xi | 101.03 (12) | 100.21 (13) | 101.82 (13) |
O1iv—Ca1—O2 | 70.74 (13) | 69.73 (14) | 71.74 (14) |
O1iv—Ca1—O2xii | 64.32 (11) | 62.10 (10) | 66.55 (11) |
O1iv—Ca1—O2xiii | 126.49 (11) | 124.57 (9) | 128.41 (10) |
O1iv—Ca1—O3xiv | 159.77 (13) | 157.78 (13) | 160.89 (14) |
O1iv—Ca1—O3xv | 131.04 (13) | 129.75 (13) | 133.22 (13) |
O2—Ca1—O2xii | 82.78 (15) | 81.19 (16) | 84.39 (15) |
O2—Ca1—O2xiii | 82.77 (15) | 81.19 (16) | 84.39 (15) |
O2—Ca1—O3xiv | 99.03 (15) | 98.70 (15) | 99.44 (15) |
O2—Ca1—O3xv | 99.04 (15) | 98.70 (15) | 99.44 (15) |
O2xii—Ca1—O2 | 82.78 (15) | 81.19 (15) | 84.39 (15) |
O2xii—Ca1—O2xiii | 156.91 (12) | 156.86 (12) | 156.96 (12) |
O2xii—Ca1—O3xiv | 96.23 (13) | 95.25 (13) | 96.70 (13) |
O2xii—Ca1—O3xv | 68.44 (12) | 67.93 (12) | 69.47 (13) |
O2xiii—Ca1—O2 | 82.77 (15) | 81.19 (15) | 84.39 (15) |
O2xiii—Ca1—O2xii | 156.91 (12) | 156.86 (12) | 156.96 (12) |
O2xiii—Ca1—O3xiv | 68.44 (12) | 67.93 (12) | 69.47 (13) |
O2xiii—Ca1—O3xv | 96.23 (13) | 95.25 (13) | 96.70 (13) |
Symmetry codes: (i) x1−1, x2, x3, x4; (ii) −x1+1, −x2, −x3+1, −x4; (iii) −x1+1, x2, x3, x1/2; (iv) x1−1, −x2, −x3+1, −x1/2; (v) −x1, −x2, −x3+1, −x4; (vi) x1+1, x2, x3, x4; (vii) x1+1, −x2+1/2, x3, x4; (viii) −x1+3/2, −x2+1/2, −x3+3/2, −x4; (ix) x1+1/2, −x2+1/2, −x3+3/2, −x1/2; (x) x1−1, x2, x3−1, x4; (xi) −x1+1, x2, x3−1, x1/2; (xii) −x1−1/2, x2, −x3+1/2, −x4; (xiii) −x1+1/2, x2, −x3+1/2, −x4; (xiv) −x1+1/2, −x2+1/2, −x3+1/2, −x4; (xv) x1−1/2, −x2+1/2, −x3+1/2, −x1/2. |
Experimental details
Crystal data |
Chemical formula | Ca2Fe2O5 |
Mr | 271.8 |
Crystal system, space group | Orthorhombic, Imma(00γ)s00† |
Temperature (K) | 1100 |
Wave vectors | q = 0.58800c* |
a, b, c (Å) | 5.4931 (12), 15.038 (3), 5.6511 (11) |
V (Å3) | 466.79 (17) |
Z | 4 |
Radiation type | Mo Kα |
µ (mm−1) | 8.33 |
Crystal size (mm) | 0.18 × 0.18 × 0.06 |
|
Data collection |
Diffractometer | STOE IPDS 2 diffractometer |
Absorption correction | Integration STOE X-RED |
Tmin, Tmax | 0.309, 0.609 |
No. of measured, independent and observed [I > 3σ(I)] reflections | 6040, 934, 759 |
Rint | 0.059 |
(sin θ/λ)max (Å−1) | 0.689 |
|
Refinement |
R[F2 > 2σ(F2)], wR(F2), S | 0.053, 0.055, 2.91 |
No. of reflections | 934 |
No. of parameters | 43 |
No. of restraints | ? |
Δρmax, Δρmin (e Å−3) | 1.29, −1.96 |
Selected geometric parameters (Å, º) top | Average | Minimum | Maximum |
Fe1—O1i | 1.980 (2) | 1.9676 (8) | 1.9927 (8) |
Fe1—O1ii | 1.980 (2) | 1.9676 (7) | 1.9927 (8) |
Fe1—O1iii | 1.980 (2) | 1.9676 (8) | 1.9927 (8) |
Fe1—O1iv | 1.980 (2) | 1.9676 (7) | 1.9927 (8) |
Fe1—O2 | 2.162 (4) | 2.160 (4) | 2.163 (4) |
Fe1—O2v | 2.162 (4) | 2.160 (4) | 2.163 (4) |
Fe2—O2vi | 1.844 (4) | 1.828 (4) | 1.852 (4) |
Fe2—O2vii | 1.844 (4) | 1.828 (4) | 1.852 (4) |
Fe2—O3viii | 1.918 (5) | 1.918 (5) | 1.918 (5) |
Fe2—O3iii | 1.941 (4) | 1.941 (4) | 1.941 (4) |
Fe2—O3ix | 1.745 (5) | 1.745 (5) | 1.745 (5) |
Ca1—O1x | 2.514 (4) | 2.486 (3) | 2.543 (3) |
Ca1—O1ii | 2.616 (4) | 2.581 (4) | 2.652 (3) |
Ca1—O1xi | 2.514 (4) | 2.486 (3) | 2.543 (3) |
Ca1—O1iv | 2.616 (4) | 2.581 (4) | 2.652 (3) |
Ca1—O2 | 2.360 (4) | 2.359 (4) | 2.360 (4) |
Ca1—O2xii | 2.802 (5) | 2.622 (5) | 2.984 (5) |
Ca1—O2xiii | 2.805 (5) | 2.622 (5) | 2.984 (5) |
Ca1—O3xiv | 2.369 (2) | 2.356 (2) | 2.376 (2) |
Ca1—O3xv | 2.369 (2) | 2.356 (2) | 2.376 (2) |
| | | |
O1i—Fe1—O1ii | 179.36 (15) | 178.99 (17) | 180 |
O1i—Fe1—O1iii | 87.83 (14) | 87.83 (16) | 87.83 (12) |
O1i—Fe1—O1iv | 92.18 (14) | 91.98 (14) | 92.37 (13) |
O1i—Fe1—O2 | 91.70 (18) | 89.57 (16) | 93.86 (16) |
O1i—Fe1—O2v | 88.28 (18) | 86.79 (19) | 89.78 (19) |
O1ii—Fe1—O1i | 179.36 (15) | 178.99 (16) | 180 |
O1ii—Fe1—O1iii | 92.17 (14) | 91.98 (14) | 92.37 (14) |
O1ii—Fe1—O1iv | 87.83 (14) | 87.83 (16) | 87.83 (13) |
O1ii—Fe1—O2 | 88.29 (18) | 86.79 (19) | 89.8 (2) |
O1ii—Fe1—O2v | 91.73 (18) | 89.57 (16) | 93.85 (16) |
O1iii—Fe1—O1i | 87.83 (14) | 87.83 (16) | 87.83 (13) |
O1iii—Fe1—O1ii | 92.17 (14) | 91.98 (14) | 92.37 (13) |
O1iii—Fe1—O1iv | 179.36 (15) | 178.99 (17) | 180 |
O1iii—Fe1—O2 | 91.72 (18) | 89.57 (16) | 93.86 (16) |
O1iii—Fe1—O2v | 88.30 (18) | 86.79 (19) | 89.78 (19) |
O1iv—Fe1—O1i | 92.18 (14) | 91.98 (14) | 92.37 (14) |
O1iv—Fe1—O1ii | 87.83 (14) | 87.83 (16) | 87.83 (12) |
O1iv—Fe1—O1iii | 179.36 (15) | 178.99 (16) | 180 |
O1iv—Fe1—O2 | 88.29 (18) | 86.79 (19) | 89.8 (2) |
O1iv—Fe1—O2v | 91.69 (18) | 89.57 (16) | 93.85 (16) |
O2—Fe1—O2v | 177.79 (19) | 176.54 (19) | 179.9 (2) |
O2v—Fe1—O2 | 177.79 (19) | 176.54 (19) | 179.91 (19) |
O2vi—Fe2—O2vii | 124.81 (19) | 123.86 (19) | 126.69 (19) |
O2vi—Fe2—O3viii | 107.01 (15) | 106.39 (15) | 108.33 (15) |
O2vi—Fe2—O3iii | 105.22 (17) | 102.57 (17) | 106.45 (17) |
O2vi—Fe2—O3ix | 116.08 (13) | 116.08 (13) | 116.08 (13) |
O2vii—Fe2—O2vi | 124.81 (19) | 123.86 (19) | 126.69 (19) |
O2vii—Fe2—O3viii | 107.01 (15) | 106.39 (15) | 108.33 (15) |
O2vii—Fe2—O3iii | 105.22 (17) | 102.57 (17) | 106.45 (17) |
O2vii—Fe2—O3ix | 116.08 (13) | 116.08 (13) | 116.08 (13) |
O3viii—Fe2—O3iii | 106.2 (2) | 106.2 (2) | 106.2 (2) |
O3iii—Fe2—O3viii | 106.2 (2) | 106.2 (2) | 106.2 (2) |
O3iii—Fe2—O3ix | 72.5 (2) | 72.5 (2) | 72.5 (2) |
O3ix—Fe2—O3iii | 72.5 (2) | 72.5 (2) | 72.5 (2) |
O1x—Ca1—O1ii | 101.04 (13) | 100.21 (12) | 101.82 (12) |
O1x—Ca1—O1xi | 66.21 (11) | 66.20 (12) | 66.23 (10) |
O1x—Ca1—O1iv | 67.56 (13) | 66.32 (14) | 68.78 (14) |
O1x—Ca1—O2 | 136.22 (14) | 134.78 (13) | 137.60 (13) |
O1x—Ca1—O2xii | 67.79 (11) | 65.88 (12) | 69.73 (13) |
O1x—Ca1—O2xiii | 133.78 (11) | 131.88 (13) | 135.73 (13) |
O1x—Ca1—O3xiv | 115.21 (15) | 114.48 (16) | 115.52 (15) |
O1x—Ca1—O3xv | 98.84 (14) | 98.29 (13) | 100.00 (16) |
O1ii—Ca1—O1x | 101.04 (12) | 100.21 (13) | 101.82 (13) |
O1ii—Ca1—O1xi | 67.54 (12) | 66.32 (11) | 68.78 (11) |
O1ii—Ca1—O1iv | 63.33 (10) | 63.31 (9) | 63.35 (10) |
O1ii—Ca1—O2 | 70.73 (13) | 69.73 (14) | 71.74 (14) |
O1ii—Ca1—O2xii | 126.52 (11) | 124.57 (9) | 128.41 (10) |
O1ii—Ca1—O2xiii | 64.28 (11) | 62.10 (10) | 66.55 (11) |
O1ii—Ca1—O3xiv | 131.03 (13) | 129.75 (13) | 133.22 (13) |
O1ii—Ca1—O3xv | 159.76 (13) | 157.78 (13) | 160.89 (14) |
O1xi—Ca1—O1x | 66.21 (11) | 66.20 (12) | 66.23 (10) |
O1xi—Ca1—O1ii | 67.54 (13) | 66.32 (14) | 68.78 (14) |
O1xi—Ca1—O1iv | 101.03 (13) | 100.21 (12) | 101.82 (12) |
O1xi—Ca1—O2 | 136.19 (14) | 134.78 (13) | 137.60 (13) |
O1xi—Ca1—O2xii | 133.81 (11) | 131.88 (13) | 135.73 (13) |
O1xi—Ca1—O2xiii | 67.76 (11) | 65.88 (12) | 69.73 (13) |
O1xi—Ca1—O3xiv | 98.84 (14) | 98.29 (13) | 100.00 (16) |
O1xi—Ca1—O3xv | 115.20 (15) | 114.48 (16) | 115.52 (15) |
O1iv—Ca1—O1x | 67.56 (12) | 66.32 (11) | 68.78 (11) |
O1iv—Ca1—O1ii | 63.33 (10) | 63.31 (10) | 63.35 (10) |
O1iv—Ca1—O1xi | 101.03 (12) | 100.21 (13) | 101.82 (13) |
O1iv—Ca1—O2 | 70.74 (13) | 69.73 (14) | 71.74 (14) |
O1iv—Ca1—O2xii | 64.32 (11) | 62.10 (10) | 66.55 (11) |
O1iv—Ca1—O2xiii | 126.49 (11) | 124.57 (9) | 128.41 (10) |
O1iv—Ca1—O3xiv | 159.77 (13) | 157.78 (13) | 160.89 (14) |
O1iv—Ca1—O3xv | 131.04 (13) | 129.75 (13) | 133.22 (13) |
O2—Ca1—O2xii | 82.78 (15) | 81.19 (16) | 84.39 (15) |
O2—Ca1—O2xiii | 82.77 (15) | 81.19 (16) | 84.39 (15) |
O2—Ca1—O3xiv | 99.03 (15) | 98.70 (15) | 99.44 (15) |
O2—Ca1—O3xv | 99.04 (15) | 98.70 (15) | 99.44 (15) |
O2xii—Ca1—O2 | 82.78 (15) | 81.19 (15) | 84.39 (15) |
O2xii—Ca1—O2xiii | 156.91 (12) | 156.86 (12) | 156.96 (12) |
O2xii—Ca1—O3xiv | 96.23 (13) | 95.25 (13) | 96.70 (13) |
O2xii—Ca1—O3xv | 68.44 (12) | 67.93 (12) | 69.47 (13) |
O2xiii—Ca1—O2 | 82.77 (15) | 81.19 (15) | 84.39 (15) |
O2xiii—Ca1—O2xii | 156.91 (12) | 156.86 (12) | 156.96 (12) |
O2xiii—Ca1—O3xiv | 68.44 (12) | 67.93 (12) | 69.47 (13) |
O2xiii—Ca1—O3xv | 96.23 (13) | 95.25 (13) | 96.70 (13) |
Symmetry codes: (i) x1−1, x2, x3, x4; (ii) −x1+1, −x2, −x3+1, −x4; (iii) −x1+1, x2, x3, x1/2; (iv) x1−1, −x2, −x3+1, −x1/2; (v) −x1, −x2, −x3+1, −x4; (vi) x1+1, x2, x3, x4; (vii) x1+1, −x2+1/2, x3, x4; (viii) −x1+3/2, −x2+1/2, −x3+3/2, −x4; (ix) x1+1/2, −x2+1/2, −x3+3/2, −x1/2; (x) x1−1, x2, x3−1, x4; (xi) −x1+1, x2, x3−1, x1/2; (xii) −x1−1/2, x2, −x3+1/2, −x4; (xiii) −x1+1/2, x2, −x3+1/2, −x4; (xiv) −x1+1/2, −x2+1/2, −x3+1/2, −x4; (xv) x1−1/2, −x2+1/2, −x3+1/2, −x1/2. |
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