Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768105026480/sn5023sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S0108768105026480/sn5023sup2.hkl | |
Portable Document Format (PDF) file https://doi.org/10.1107/S0108768105026480/sn5023sup3.pdf |
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).
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. |
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 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 |
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. |
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 |
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 |
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) |
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 |
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 |
† 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).
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. |