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The basic building units of brownmillerite-type A2B2O5 structures are perovskite-like layers of corner-sharing BO6 octahedra and zweier single chains of BO4 tetrahedra. A three-dimensional framework is formed by alternate stacking of octahedral layers and sheets of tetrahedral chains. The compound Ca2Fe2O5 is known to have Pnma symmetry at ambient conditions. The space group Imma was reported to be evident above 963 K. New high-temperature single-crystal X-ray diffraction experiments at 1100 K revealed that Ca2Fe2O5 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

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768105026480/sn5023sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026480/sn5023sup2.hkl
Contains datablock global

pdf

Portable Document Format (PDF) file https://doi.org/10.1107/S0108768105026480/sn5023sup3.pdf
Coordinates and geometry

Computing details top

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).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
[Figure 5]
[Figure 6]
[Figure 7]
[Figure 8]
(I) top
Crystal data top
Ca2Fe2O5F(000) = 528
Mr = 271.8Dx = 3.867 Mg m3
Orthorhombic, Imma(00γ)s00†Mo Kα radiation, λ = 0.71073 Å
q = 0.58800c*Cell parameters from 2473 reflections
a = 5.4931 (12) Åθ = 2.7–29.5°
b = 15.038 (3) ŵ = 8.33 mm1
c = 5.6511 (11) ÅT = 1100 K
V = 466.79 (17) Å3Plate, reddish-brown
Z = 40.18 × 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 focus759 reflections with I > 3σ(I)
Plane graphite monochromatorRint = 0.059
Detector resolution: 6.67 pixels mm-1θmax = 29.3°, θmin = 2.7°
rotation method scansh = 77
Absorption correction: integration
STOE X-RED
k = 2020
Tmin = 0.309, Tmax = 0.609l = 77
6040 measured reflections
Refinement top
Refinement on F43 parameters
R[F2 > 2σ(F2)] = 0.053Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.0001F2)
wR(F2) = 0.055(Δ/σ)max = 0.001
S = 2.91Δρmax = 1.29 e Å3
934 reflectionsΔρmin = 1.96 e Å3
Crystal data top
Ca2Fe2O5V = 466.79 (17) Å3
Mr = 271.8Z = 4
Orthorhombic, Imma(00γ)s00†Mo Kα radiation
q = 0.58800c*µ = 8.33 mm1
a = 5.4931 (12) ÅT = 1100 K
b = 15.038 (3) Å0.18 × 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 = 0.609Rint = 0.059
6040 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.05343 parameters
wR(F2) = 0.055Δρmax = 1.29 e Å3
S = 2.91Δρmin = 1.96 e Å3
934 reflections
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Fe1000.50.0218 (2)
Fe20.94636 (15)0.250.56859 (18)0.0203 (2)
Ca100.10808 (7)0.02377 (19)0.0304 (3)
O10.750.0131 (2)0.750.0259 (9)
O200.1413 (2)0.4317 (7)0.0370 (11)
O30.4021 (7)0.250.6255 (9)0.0265 (14)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Fe10.0133 (3)0.0378 (5)0.0142 (4)000.0010 (4)
Fe20.0234 (4)0.0163 (4)0.0213 (5)00.0001 (3)0
Ca10.0395 (5)0.0233 (4)0.0284 (5)000.0008 (4)
O10.0178 (12)0.0364 (17)0.0236 (16)00.0094 (12)0
O20.052 (2)0.0231 (16)0.036 (2)000.0070 (16)
O30.0187 (19)0.031 (3)0.030 (3)00.0051 (17)0
Geometric parameters (Å, º) top
AverageMinimumMaximum
Fe1—O1i1.980 (2)1.9676 (8)1.9927 (8)
Fe1—O1ii1.980 (2)1.9676 (7)1.9927 (8)
Fe1—O1iii1.980 (2)1.9676 (8)1.9927 (8)
Fe1—O1iv1.980 (2)1.9676 (7)1.9927 (8)
Fe1—O22.162 (4)2.160 (4)2.163 (4)
Fe1—O2v2.162 (4)2.160 (4)2.163 (4)
Fe2—O2vi1.844 (4)1.828 (4)1.852 (4)
Fe2—O2vii1.844 (4)1.828 (4)1.852 (4)
Fe2—O3viii1.918 (5)1.918 (5)1.918 (5)
Fe2—O3iii1.941 (4)1.941 (4)1.941 (4)
Fe2—O3ix1.745 (5)1.745 (5)1.745 (5)
Ca1—O1x2.514 (4)2.486 (3)2.543 (3)
Ca1—O1ii2.616 (4)2.581 (4)2.652 (3)
Ca1—O1xi2.514 (4)2.486 (3)2.543 (3)
Ca1—O1iv2.616 (4)2.581 (4)2.652 (3)
Ca1—O22.360 (4)2.359 (4)2.360 (4)
Ca1—O2xii2.802 (5)2.622 (5)2.984 (5)
Ca1—O2xiii2.805 (5)2.622 (5)2.984 (5)
Ca1—O3xiv2.369 (2)2.356 (2)2.376 (2)
Ca1—O3xv2.369 (2)2.356 (2)2.376 (2)
O1i—Fe1—O1ii179.36 (15)178.99 (17)180
O1i—Fe1—O1iii87.83 (14)87.83 (16)87.83 (12)
O1i—Fe1—O1iv92.18 (14)91.98 (14)92.37 (13)
O1i—Fe1—O291.70 (18)89.57 (16)93.86 (16)
O1i—Fe1—O2v88.28 (18)86.79 (19)89.78 (19)
O1ii—Fe1—O1i179.36 (15)178.99 (16)180
O1ii—Fe1—O1iii92.17 (14)91.98 (14)92.37 (14)
O1ii—Fe1—O1iv87.83 (14)87.83 (16)87.83 (13)
O1ii—Fe1—O288.29 (18)86.79 (19)89.8 (2)
O1ii—Fe1—O2v91.73 (18)89.57 (16)93.85 (16)
O1iii—Fe1—O1i87.83 (14)87.83 (16)87.83 (13)
O1iii—Fe1—O1ii92.17 (14)91.98 (14)92.37 (13)
O1iii—Fe1—O1iv179.36 (15)178.99 (17)180
O1iii—Fe1—O291.72 (18)89.57 (16)93.86 (16)
O1iii—Fe1—O2v88.30 (18)86.79 (19)89.78 (19)
O1iv—Fe1—O1i92.18 (14)91.98 (14)92.37 (14)
O1iv—Fe1—O1ii87.83 (14)87.83 (16)87.83 (12)
O1iv—Fe1—O1iii179.36 (15)178.99 (16)180
O1iv—Fe1—O288.29 (18)86.79 (19)89.8 (2)
O1iv—Fe1—O2v91.69 (18)89.57 (16)93.85 (16)
O2—Fe1—O2v177.79 (19)176.54 (19)179.9 (2)
O2v—Fe1—O2177.79 (19)176.54 (19)179.91 (19)
O2vi—Fe2—O2vii124.81 (19)123.86 (19)126.69 (19)
O2vi—Fe2—O3viii107.01 (15)106.39 (15)108.33 (15)
O2vi—Fe2—O3iii105.22 (17)102.57 (17)106.45 (17)
O2vi—Fe2—O3ix116.08 (13)116.08 (13)116.08 (13)
O2vii—Fe2—O2vi124.81 (19)123.86 (19)126.69 (19)
O2vii—Fe2—O3viii107.01 (15)106.39 (15)108.33 (15)
O2vii—Fe2—O3iii105.22 (17)102.57 (17)106.45 (17)
O2vii—Fe2—O3ix116.08 (13)116.08 (13)116.08 (13)
O3viii—Fe2—O3iii106.2 (2)106.2 (2)106.2 (2)
O3iii—Fe2—O3viii106.2 (2)106.2 (2)106.2 (2)
O3iii—Fe2—O3ix72.5 (2)72.5 (2)72.5 (2)
O3ix—Fe2—O3iii72.5 (2)72.5 (2)72.5 (2)
O1x—Ca1—O1ii101.04 (13)100.21 (12)101.82 (12)
O1x—Ca1—O1xi66.21 (11)66.20 (12)66.23 (10)
O1x—Ca1—O1iv67.56 (13)66.32 (14)68.78 (14)
O1x—Ca1—O2136.22 (14)134.78 (13)137.60 (13)
O1x—Ca1—O2xii67.79 (11)65.88 (12)69.73 (13)
O1x—Ca1—O2xiii133.78 (11)131.88 (13)135.73 (13)
O1x—Ca1—O3xiv115.21 (15)114.48 (16)115.52 (15)
O1x—Ca1—O3xv98.84 (14)98.29 (13)100.00 (16)
O1ii—Ca1—O1x101.04 (12)100.21 (13)101.82 (13)
O1ii—Ca1—O1xi67.54 (12)66.32 (11)68.78 (11)
O1ii—Ca1—O1iv63.33 (10)63.31 (9)63.35 (10)
O1ii—Ca1—O270.73 (13)69.73 (14)71.74 (14)
O1ii—Ca1—O2xii126.52 (11)124.57 (9)128.41 (10)
O1ii—Ca1—O2xiii64.28 (11)62.10 (10)66.55 (11)
O1ii—Ca1—O3xiv131.03 (13)129.75 (13)133.22 (13)
O1ii—Ca1—O3xv159.76 (13)157.78 (13)160.89 (14)
O1xi—Ca1—O1x66.21 (11)66.20 (12)66.23 (10)
O1xi—Ca1—O1ii67.54 (13)66.32 (14)68.78 (14)
O1xi—Ca1—O1iv101.03 (13)100.21 (12)101.82 (12)
O1xi—Ca1—O2136.19 (14)134.78 (13)137.60 (13)
O1xi—Ca1—O2xii133.81 (11)131.88 (13)135.73 (13)
O1xi—Ca1—O2xiii67.76 (11)65.88 (12)69.73 (13)
O1xi—Ca1—O3xiv98.84 (14)98.29 (13)100.00 (16)
O1xi—Ca1—O3xv115.20 (15)114.48 (16)115.52 (15)
O1iv—Ca1—O1x67.56 (12)66.32 (11)68.78 (11)
O1iv—Ca1—O1ii63.33 (10)63.31 (10)63.35 (10)
O1iv—Ca1—O1xi101.03 (12)100.21 (13)101.82 (13)
O1iv—Ca1—O270.74 (13)69.73 (14)71.74 (14)
O1iv—Ca1—O2xii64.32 (11)62.10 (10)66.55 (11)
O1iv—Ca1—O2xiii126.49 (11)124.57 (9)128.41 (10)
O1iv—Ca1—O3xiv159.77 (13)157.78 (13)160.89 (14)
O1iv—Ca1—O3xv131.04 (13)129.75 (13)133.22 (13)
O2—Ca1—O2xii82.78 (15)81.19 (16)84.39 (15)
O2—Ca1—O2xiii82.77 (15)81.19 (16)84.39 (15)
O2—Ca1—O3xiv99.03 (15)98.70 (15)99.44 (15)
O2—Ca1—O3xv99.04 (15)98.70 (15)99.44 (15)
O2xii—Ca1—O282.78 (15)81.19 (15)84.39 (15)
O2xii—Ca1—O2xiii156.91 (12)156.86 (12)156.96 (12)
O2xii—Ca1—O3xiv96.23 (13)95.25 (13)96.70 (13)
O2xii—Ca1—O3xv68.44 (12)67.93 (12)69.47 (13)
O2xiii—Ca1—O282.77 (15)81.19 (15)84.39 (15)
O2xiii—Ca1—O2xii156.91 (12)156.86 (12)156.96 (12)
O2xiii—Ca1—O3xiv68.44 (12)67.93 (12)69.47 (13)
O2xiii—Ca1—O3xv96.23 (13)95.25 (13)96.70 (13)
Symmetry codes: (i) x11, x2, x3, x4; (ii) x1+1, x2, x3+1, x4; (iii) x1+1, x2, x3, x1/2; (iv) x11, 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) x11, x2, x31, x4; (xi) x1+1, x2, x31, x1/2; (xii) x11/2, 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) x11/2, x2+1/2, x3+1/2, x1/2.

Experimental details

Crystal data
Chemical formulaCa2Fe2O5
Mr271.8
Crystal system, space groupOrthorhombic, Imma(00γ)s00†
Temperature (K)1100
Wave vectorsq = 0.58800c*
a, b, c (Å)5.4931 (12), 15.038 (3), 5.6511 (11)
V3)466.79 (17)
Z4
Radiation typeMo Kα
µ (mm1)8.33
Crystal size (mm)0.18 × 0.18 × 0.06
Data collection
DiffractometerSTOE IPDS 2
diffractometer
Absorption correctionIntegration
STOE X-RED
Tmin, Tmax0.309, 0.609
No. of measured, independent and
observed [I > 3σ(I)] reflections
6040, 934, 759
Rint0.059
(sin θ/λ)max1)0.689
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.053, 0.055, 2.91
No. of reflections934
No. of parameters43
No. of restraints?
Δρmax, Δρmin (e Å3)1.29, 1.96

† 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.

Computer programs: STOE X-AREA, STOE X-RED, (Jana2000; Petricek and Dusek, 2000).

Selected geometric parameters (Å, º) top
AverageMinimumMaximum
Fe1—O1i1.980 (2)1.9676 (8)1.9927 (8)
Fe1—O1ii1.980 (2)1.9676 (7)1.9927 (8)
Fe1—O1iii1.980 (2)1.9676 (8)1.9927 (8)
Fe1—O1iv1.980 (2)1.9676 (7)1.9927 (8)
Fe1—O22.162 (4)2.160 (4)2.163 (4)
Fe1—O2v2.162 (4)2.160 (4)2.163 (4)
Fe2—O2vi1.844 (4)1.828 (4)1.852 (4)
Fe2—O2vii1.844 (4)1.828 (4)1.852 (4)
Fe2—O3viii1.918 (5)1.918 (5)1.918 (5)
Fe2—O3iii1.941 (4)1.941 (4)1.941 (4)
Fe2—O3ix1.745 (5)1.745 (5)1.745 (5)
Ca1—O1x2.514 (4)2.486 (3)2.543 (3)
Ca1—O1ii2.616 (4)2.581 (4)2.652 (3)
Ca1—O1xi2.514 (4)2.486 (3)2.543 (3)
Ca1—O1iv2.616 (4)2.581 (4)2.652 (3)
Ca1—O22.360 (4)2.359 (4)2.360 (4)
Ca1—O2xii2.802 (5)2.622 (5)2.984 (5)
Ca1—O2xiii2.805 (5)2.622 (5)2.984 (5)
Ca1—O3xiv2.369 (2)2.356 (2)2.376 (2)
Ca1—O3xv2.369 (2)2.356 (2)2.376 (2)
O1i—Fe1—O1ii179.36 (15)178.99 (17)180
O1i—Fe1—O1iii87.83 (14)87.83 (16)87.83 (12)
O1i—Fe1—O1iv92.18 (14)91.98 (14)92.37 (13)
O1i—Fe1—O291.70 (18)89.57 (16)93.86 (16)
O1i—Fe1—O2v88.28 (18)86.79 (19)89.78 (19)
O1ii—Fe1—O1i179.36 (15)178.99 (16)180
O1ii—Fe1—O1iii92.17 (14)91.98 (14)92.37 (14)
O1ii—Fe1—O1iv87.83 (14)87.83 (16)87.83 (13)
O1ii—Fe1—O288.29 (18)86.79 (19)89.8 (2)
O1ii—Fe1—O2v91.73 (18)89.57 (16)93.85 (16)
O1iii—Fe1—O1i87.83 (14)87.83 (16)87.83 (13)
O1iii—Fe1—O1ii92.17 (14)91.98 (14)92.37 (13)
O1iii—Fe1—O1iv179.36 (15)178.99 (17)180
O1iii—Fe1—O291.72 (18)89.57 (16)93.86 (16)
O1iii—Fe1—O2v88.30 (18)86.79 (19)89.78 (19)
O1iv—Fe1—O1i92.18 (14)91.98 (14)92.37 (14)
O1iv—Fe1—O1ii87.83 (14)87.83 (16)87.83 (12)
O1iv—Fe1—O1iii179.36 (15)178.99 (16)180
O1iv—Fe1—O288.29 (18)86.79 (19)89.8 (2)
O1iv—Fe1—O2v91.69 (18)89.57 (16)93.85 (16)
O2—Fe1—O2v177.79 (19)176.54 (19)179.9 (2)
O2v—Fe1—O2177.79 (19)176.54 (19)179.91 (19)
O2vi—Fe2—O2vii124.81 (19)123.86 (19)126.69 (19)
O2vi—Fe2—O3viii107.01 (15)106.39 (15)108.33 (15)
O2vi—Fe2—O3iii105.22 (17)102.57 (17)106.45 (17)
O2vi—Fe2—O3ix116.08 (13)116.08 (13)116.08 (13)
O2vii—Fe2—O2vi124.81 (19)123.86 (19)126.69 (19)
O2vii—Fe2—O3viii107.01 (15)106.39 (15)108.33 (15)
O2vii—Fe2—O3iii105.22 (17)102.57 (17)106.45 (17)
O2vii—Fe2—O3ix116.08 (13)116.08 (13)116.08 (13)
O3viii—Fe2—O3iii106.2 (2)106.2 (2)106.2 (2)
O3iii—Fe2—O3viii106.2 (2)106.2 (2)106.2 (2)
O3iii—Fe2—O3ix72.5 (2)72.5 (2)72.5 (2)
O3ix—Fe2—O3iii72.5 (2)72.5 (2)72.5 (2)
O1x—Ca1—O1ii101.04 (13)100.21 (12)101.82 (12)
O1x—Ca1—O1xi66.21 (11)66.20 (12)66.23 (10)
O1x—Ca1—O1iv67.56 (13)66.32 (14)68.78 (14)
O1x—Ca1—O2136.22 (14)134.78 (13)137.60 (13)
O1x—Ca1—O2xii67.79 (11)65.88 (12)69.73 (13)
O1x—Ca1—O2xiii133.78 (11)131.88 (13)135.73 (13)
O1x—Ca1—O3xiv115.21 (15)114.48 (16)115.52 (15)
O1x—Ca1—O3xv98.84 (14)98.29 (13)100.00 (16)
O1ii—Ca1—O1x101.04 (12)100.21 (13)101.82 (13)
O1ii—Ca1—O1xi67.54 (12)66.32 (11)68.78 (11)
O1ii—Ca1—O1iv63.33 (10)63.31 (9)63.35 (10)
O1ii—Ca1—O270.73 (13)69.73 (14)71.74 (14)
O1ii—Ca1—O2xii126.52 (11)124.57 (9)128.41 (10)
O1ii—Ca1—O2xiii64.28 (11)62.10 (10)66.55 (11)
O1ii—Ca1—O3xiv131.03 (13)129.75 (13)133.22 (13)
O1ii—Ca1—O3xv159.76 (13)157.78 (13)160.89 (14)
O1xi—Ca1—O1x66.21 (11)66.20 (12)66.23 (10)
O1xi—Ca1—O1ii67.54 (13)66.32 (14)68.78 (14)
O1xi—Ca1—O1iv101.03 (13)100.21 (12)101.82 (12)
O1xi—Ca1—O2136.19 (14)134.78 (13)137.60 (13)
O1xi—Ca1—O2xii133.81 (11)131.88 (13)135.73 (13)
O1xi—Ca1—O2xiii67.76 (11)65.88 (12)69.73 (13)
O1xi—Ca1—O3xiv98.84 (14)98.29 (13)100.00 (16)
O1xi—Ca1—O3xv115.20 (15)114.48 (16)115.52 (15)
O1iv—Ca1—O1x67.56 (12)66.32 (11)68.78 (11)
O1iv—Ca1—O1ii63.33 (10)63.31 (10)63.35 (10)
O1iv—Ca1—O1xi101.03 (12)100.21 (13)101.82 (13)
O1iv—Ca1—O270.74 (13)69.73 (14)71.74 (14)
O1iv—Ca1—O2xii64.32 (11)62.10 (10)66.55 (11)
O1iv—Ca1—O2xiii126.49 (11)124.57 (9)128.41 (10)
O1iv—Ca1—O3xiv159.77 (13)157.78 (13)160.89 (14)
O1iv—Ca1—O3xv131.04 (13)129.75 (13)133.22 (13)
O2—Ca1—O2xii82.78 (15)81.19 (16)84.39 (15)
O2—Ca1—O2xiii82.77 (15)81.19 (16)84.39 (15)
O2—Ca1—O3xiv99.03 (15)98.70 (15)99.44 (15)
O2—Ca1—O3xv99.04 (15)98.70 (15)99.44 (15)
O2xii—Ca1—O282.78 (15)81.19 (15)84.39 (15)
O2xii—Ca1—O2xiii156.91 (12)156.86 (12)156.96 (12)
O2xii—Ca1—O3xiv96.23 (13)95.25 (13)96.70 (13)
O2xii—Ca1—O3xv68.44 (12)67.93 (12)69.47 (13)
O2xiii—Ca1—O282.77 (15)81.19 (15)84.39 (15)
O2xiii—Ca1—O2xii156.91 (12)156.86 (12)156.96 (12)
O2xiii—Ca1—O3xiv68.44 (12)67.93 (12)69.47 (13)
O2xiii—Ca1—O3xv96.23 (13)95.25 (13)96.70 (13)
Symmetry codes: (i) x11, x2, x3, x4; (ii) x1+1, x2, x3+1, x4; (iii) x1+1, x2, x3, x1/2; (iv) x11, 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) x11, x2, x31, x4; (xi) x1+1, x2, x31, x1/2; (xii) x11/2, 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) x11/2, x2+1/2, x3+1/2, x1/2.
 

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