Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S0021889804018096/cg5006sup1.cif | |
Rietveld powder data file (CIF format) https://doi.org/10.1107/S0021889804018096/cg5006Isup2.rtv |
Program(s) used to refine structure: (Jana2000; Petricek and Dusek, 2000); software used to prepare material for publication: (Jana2000; Petricek and Dusek, 2000).
Ca0.816Co0.28Cu0.72O2 | V = 186.94 Å3 |
Mr = 127 | Z = 4 |
Orthorhombic, Xmmm(α00)0ss† | F(000) = 243 |
q = 0.81577a*‡ | Dx = 4.510 Mg m−3 |
a = 2.7954 Å | Neutron radiation, λ = 1.2251 Å |
b = 6.3078 Å | ?, ? × ? × ? mm |
c = 10.6017 Å |
† Symmetry operations: (1) x1, x2, x3, x4; (2) x1, −x2, x3, 1/2+x4; (3) x1, x2, −x3, 1/2+x4; (4) x1, −x2, −x3, x4; (5) −x1, −x2, −x3, −x4; (6) −x1, x2, −x3, 1/2−x4; (7) −x1, −x2, x3, 1/2−x4; (8) −x1, x2, x3, −x4; (9) 1/2+x1, 1/2+x2, x3, 1/2+x4; (10) 1/2+x1, 1/2−x2, x3, x4; (11) 1/2+x1, 1/2+x2, −x3, x4; (12) 1/2+x1, 1/2−x2, −x3, 1/2+x4; (13) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (14) 1/2−x1, 1/2+x2, −x3, −x4; (15) 1/2−x1, 1/2−x2, x3, −x4; (16) 1/2−x1, 1/2+x2, x3, 1/2−x4; (17) 1/2+x1, x2, 1/2+x3, 1/2+x4; (18) 1/2+x1, −x2, 1/2+x3, x4; (19) 1/2+x1, x2, 1/2−x3, x4; (20) 1/2+x1, −x2, 1/2−x3, 1/2+x4; (21) 1/2−x1, −x2, 1/2−x3, 1/2−x4; (22) 1/2−x1, x2, 1/2−x3, −x4; (23) 1/2−x1, −x2, 1/2+x3, −x4; (24) 1/2−x1, x2, 1/2+x3, 1/2−x4; (25) x1, 1/2+x2, 1/2+x3, x4; (26) x1, 1/2−x2, 1/2+x3, 1/2+x4; (27) x1, 1/2+x2, 1/2−x3, 1/2+x4; (28) x1, 1/2−x2, 1/2−x3, x4; (29) −x1, 1/2−x2, 1/2−x3, −x4; (30) −x1, 1/2+x2, 1/2−x3, 1/2−x4; (31) −x1, 1/2−x2, 1/2+x3, 1/2−x4; (32) −x1, 1/2+x2, 1/2+x3, −x4. ‡ ; |
Rp = 0.031 | Profile function: Pseudo-Voigt |
Rwp = 0.039 | 41 parameters |
Rexp = 0.021 | Weighting scheme based on measured s.u.'s |
R(F) = 0.029 | (Δ/σ)max = 0.046 |
χ2 = NOT FOUND | Background function: 10 Legendre polynoms |
2156 data points | Preferred orientation correction: none |
Ca0.816Co0.28Cu0.72O2 | c = 10.6017 Å |
Mr = 127 | V = 186.94 Å3 |
Orthorhombic, Xmmm(α00)0ss† | Z = 4 |
q = 0.81577a*‡ | Neutron radiation, λ = 1.2251 Å |
a = 2.7954 Å | ?, ? × ? × ? mm |
b = 6.3078 Å |
† Symmetry operations: (1) x1, x2, x3, x4; (2) x1, −x2, x3, 1/2+x4; (3) x1, x2, −x3, 1/2+x4; (4) x1, −x2, −x3, x4; (5) −x1, −x2, −x3, −x4; (6) −x1, x2, −x3, 1/2−x4; (7) −x1, −x2, x3, 1/2−x4; (8) −x1, x2, x3, −x4; (9) 1/2+x1, 1/2+x2, x3, 1/2+x4; (10) 1/2+x1, 1/2−x2, x3, x4; (11) 1/2+x1, 1/2+x2, −x3, x4; (12) 1/2+x1, 1/2−x2, −x3, 1/2+x4; (13) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (14) 1/2−x1, 1/2+x2, −x3, −x4; (15) 1/2−x1, 1/2−x2, x3, −x4; (16) 1/2−x1, 1/2+x2, x3, 1/2−x4; (17) 1/2+x1, x2, 1/2+x3, 1/2+x4; (18) 1/2+x1, −x2, 1/2+x3, x4; (19) 1/2+x1, x2, 1/2−x3, x4; (20) 1/2+x1, −x2, 1/2−x3, 1/2+x4; (21) 1/2−x1, −x2, 1/2−x3, 1/2−x4; (22) 1/2−x1, x2, 1/2−x3, −x4; (23) 1/2−x1, −x2, 1/2+x3, −x4; (24) 1/2−x1, x2, 1/2+x3, 1/2−x4; (25) x1, 1/2+x2, 1/2+x3, x4; (26) x1, 1/2−x2, 1/2+x3, 1/2+x4; (27) x1, 1/2+x2, 1/2−x3, 1/2+x4; (28) x1, 1/2−x2, 1/2−x3, x4; (29) −x1, 1/2−x2, 1/2−x3, −x4; (30) −x1, 1/2+x2, 1/2−x3, 1/2−x4; (31) −x1, 1/2−x2, 1/2+x3, 1/2−x4; (32) −x1, 1/2+x2, 1/2+x3, −x4. ‡ ; |
Rp = 0.031 | χ2 = NOT FOUND |
Rwp = 0.039 | 2156 data points |
Rexp = 0.021 | 41 parameters |
R(F) = 0.029 |
x | y | z | Uiso*/Ueq | Occ. (<1) | |
Cu1 | 0 | 0 | 0 | 0.0073 (3) | |
Co1a | 0 | 0 | 0 | 0.0073 (3) | 0.503 (11) |
Cu2 | 0 | 0 | 0 | 0.0073 (3) | |
Co2a | 0 | 0 | 0 | 0.0073 (3) | 0.503 (11) |
O1 | 0.5 | 0 | −0.12013 (6) | 0.0078 (3) | |
Ca | 0 | 0.25 | 0.25 | 0.0107 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Cu1 | 0.0063 (5) | 0.0105 (6) | 0.0051 (6) | 0 | 0 | −0.0023 (11) |
Co1a | 0.0063 (5) | 0.0105 (6) | 0.0051 (6) | 0 | 0 | −0.0023 (11) |
Cu2 | 0.0063 (5) | 0.0105 (6) | 0.0051 (6) | 0 | 0 | −0.0023 (11) |
Co2a | 0.0063 (5) | 0.0105 (6) | 0.0051 (6) | 0 | 0 | −0.0023 (11) |
O1 | 0.0052 (4) | 0.0130 (5) | 0.0052 (4) | 0 | 0 | 0 |
Ca | 0.0191 (11) | 0.0042 (7) | 0.0087 (8) | 0 | 0 | 0 |
Average | Minimum | Maximum | |
Cu1—O1i | 1.969 (3) | 1.920 (4) | 1.9965 (11) |
Cu1—O1 | 1.969 (3) | 1.920 (4) | 1.9965 (11) |
Cu1—O1ii | 1.969 (3) | 1.920 (4) | 1.9965 (11) |
Cu1—O1iii | 1.969 (3) | 1.920 (4) | 1.9965 (11) |
Co1a—O1i | 1.851 (2) | 1.837 (3) | 1.864 (2) |
Co1a—O1 | 1.853 (2) | 1.840 (3) | 1.867 (2) |
Co1a—O1ii | 1.851 (2) | 1.837 (3) | 1.864 (2) |
Co1a—O1iii | 1.853 (2) | 1.840 (3) | 1.867 (2) |
Cu2—O1i | 1.960 (2) | 1.923 (2) | 1.9965 (11) |
Cu2—O1 | 1.960 (2) | 1.923 (2) | 1.9965 (11) |
Cu2—O1ii | 1.960 (2) | 1.923 (2) | 1.9965 (11) |
Cu2—O1iii | 1.960 (2) | 1.923 (2) | 1.9965 (11) |
Co2a—O1i | 1.853 (2) | 1.840 (3) | 1.867 (2) |
Co2a—O1 | 1.851 (2) | 1.837 (3) | 1.864 (2) |
Co2a—O1ii | 1.853 (2) | 1.840 (3) | 1.867 (2) |
Co2a—O1iii | 1.851 (2) | 1.837 (3) | 1.864 (2) |
Ca—O1iv | 28.938 (16) | 2.2997 (13) | 3.6370 (9) |
Ca—O1v | 28.938 (16) | 2.2997 (13) | 3.6370 (9) |
Ca—O1vi | 38.751 (18) | 2.3485 (12) | 4.6941 (6) |
Ca—O1vii | 25.805 (13) | 2.2997 (13) | 2.4245 (15) |
Ca—O1viii | 38.751 (18) | 2.3485 (12) | 4.6941 (6) |
Ca—O1ii | 38.751 (18) | 2.3485 (12) | 4.6941 (6) |
Ca—O1iii | 25.805 (13) | 2.2997 (13) | 2.4245 (15) |
Ca—O1ix | 38.751 (18) | 2.3485 (12) | 4.6941 (6) |
Ca—O1x | 28.938 (16) | 2.2997 (13) | 3.6370 (9) |
Ca—O1xi | 28.938 (16) | 2.2997 (13) | 3.6370 (9) |
O1i—Cu1—O1 | 95.39 (5) | 94.96 (5) | 95.82 (4) |
O1i—Cu1—O1xii | 67.54 (3) | 64.91 (4) | 71.59 (3) |
O1i—Cu1—O1xiii | 82.84 (5) | 77.51 (6) | 86.81 (7) |
O1i—Cu1—O1ii | 84.87 (13) | 82.0 (2) | 89.2 (2) |
O1i—Cu1—O1iii | 175.72 (4) | 171.43 (9) | 180 |
O1i—Cu1—O1xiv | 97.12 (6) | 95.26 (8) | 100.26 (10) |
O1i—Cu1—O1x | 112.46 (7) | 106.52 (10) | 116.98 (12) |
O1—Cu1—O1i | 95.39 (5) | 94.96 (5) | 95.82 (4) |
O1—Cu1—O1xii | 67.54 (3) | 64.91 (4) | 71.59 (3) |
O1—Cu1—O1xiii | 82.84 (5) | 77.51 (6) | 86.81 (7) |
O1—Cu1—O1ii | 175.72 (4) | 171.43 (9) | 180 |
O1—Cu1—O1iii | 84.87 (13) | 82.0 (2) | 89.2 (2) |
O1—Cu1—O1xiv | 97.12 (6) | 95.26 (8) | 100.26 (10) |
O1—Cu1—O1x | 112.46 (7) | 106.52 (10) | 116.98 (12) |
O1ii—Cu1—O1i | 84.87 (13) | 82.0 (2) | 89.2 (2) |
O1ii—Cu1—O1 | 175.72 (4) | 171.43 (9) | 180 |
O1ii—Cu1—O1xii | 112.46 (7) | 106.52 (10) | 116.98 (12) |
O1ii—Cu1—O1xiii | 97.12 (6) | 95.26 (8) | 100.26 (10) |
O1ii—Cu1—O1iii | 95.39 (5) | 94.96 (5) | 95.82 (4) |
O1ii—Cu1—O1xiv | 82.84 (5) | 77.51 (6) | 86.81 (7) |
O1ii—Cu1—O1x | 67.54 (3) | 64.91 (4) | 71.59 (3) |
O1iii—Cu1—O1i | 175.72 (4) | 171.43 (9) | 180 |
O1iii—Cu1—O1 | 84.87 (13) | 82.0 (2) | 89.2 (2) |
O1iii—Cu1—O1xii | 112.46 (7) | 106.52 (10) | 116.98 (12) |
O1iii—Cu1—O1xiii | 97.12 (6) | 95.26 (8) | 100.26 (10) |
O1iii—Cu1—O1ii | 95.39 (5) | 94.96 (5) | 95.82 (4) |
O1iii—Cu1—O1xiv | 82.84 (5) | 77.51 (6) | 86.81 (7) |
O1iii—Cu1—O1x | 67.54 (3) | 64.91 (4) | 71.59 (3) |
O1i—Co1a—O1 | 93.55 (5) | 93.55 (5) | 93.55 (5) |
O1i—Co1a—O1xii | 82.15 (4) | 78.95 (3) | 85.34 (4) |
O1i—Co1a—O1xiii | 68.48 (3) | 66.09 (3) | 70.87 (3) |
O1i—Co1a—O1ii | 88.25 (14) | 85.83 (14) | 90.67 (14) |
O1i—Co1a—O1iii | 165.73 (3) | 165.71 (3) | 165.74 (2) |
O1i—Co1a—O1xiv | 111.52 (7) | 107.83 (7) | 115.21 (7) |
O1i—Co1a—O1x | 97.91 (5) | 95.94 (5) | 99.89 (5) |
O1—Co1a—O1i | 93.55 (5) | 93.55 (5) | 93.55 (5) |
O1—Co1a—O1xii | 68.46 (3) | 66.08 (3) | 70.85 (3) |
O1—Co1a—O1xiii | 82.11 (4) | 78.92 (3) | 85.31 (4) |
O1—Co1a—O1ii | 165.73 (3) | 165.71 (3) | 165.74 (3) |
O1—Co1a—O1iii | 88.08 (14) | 85.67 (14) | 90.50 (14) |
O1—Co1a—O1xiv | 97.86 (5) | 95.88 (5) | 99.83 (5) |
O1—Co1a—O1x | 111.44 (7) | 107.75 (7) | 115.13 (7) |
O1ii—Co1a—O1i | 88.25 (14) | 85.83 (14) | 90.67 (14) |
O1ii—Co1a—O1 | 165.73 (3) | 165.71 (3) | 165.74 (2) |
O1ii—Co1a—O1xii | 97.91 (5) | 95.94 (5) | 99.89 (5) |
O1ii—Co1a—O1xiii | 111.52 (7) | 107.83 (7) | 115.21 (7) |
O1ii—Co1a—O1iii | 93.55 (5) | 93.55 (5) | 93.55 (5) |
O1ii—Co1a—O1xiv | 68.48 (3) | 66.09 (3) | 70.87 (3) |
O1ii—Co1a—O1x | 82.15 (4) | 78.95 (3) | 85.34 (4) |
O1iii—Co1a—O1i | 165.73 (3) | 165.71 (3) | 165.74 (3) |
O1iii—Co1a—O1 | 88.08 (14) | 85.67 (14) | 90.50 (14) |
O1iii—Co1a—O1xii | 111.44 (7) | 107.75 (7) | 115.13 (7) |
O1iii—Co1a—O1xiii | 97.86 (5) | 95.88 (5) | 99.83 (5) |
O1iii—Co1a—O1ii | 93.55 (5) | 93.55 (5) | 93.55 (5) |
O1iii—Co1a—O1xiv | 82.11 (4) | 78.92 (3) | 85.31 (4) |
O1iii—Co1a—O1x | 68.46 (3) | 66.08 (3) | 70.85 (3) |
O1i—Cu2—O1 | 95.24 (5) | 94.96 (5) | 95.82 (4) |
O1i—Cu2—O1xii | 82.61 (4) | 77.47 (4) | 86.86 (5) |
O1i—Cu2—O1xiii | 67.77 (3) | 64.92 (4) | 71.57 (3) |
O1i—Cu2—O1ii | 85.11 (10) | 81.82 (12) | 89.33 (13) |
O1i—Cu2—O1iii | 174.24 (4) | 171.36 (6) | 180 |
O1i—Cu2—O1xiv | 112.23 (5) | 106.44 (6) | 117.07 (7) |
O1i—Cu2—O1x | 97.33 (5) | 95.32 (6) | 100.18 (6) |
O1—Cu2—O1i | 95.24 (5) | 94.96 (5) | 95.82 (4) |
O1—Cu2—O1xii | 82.61 (4) | 77.47 (4) | 86.86 (5) |
O1—Cu2—O1xiii | 67.77 (3) | 64.92 (4) | 71.57 (3) |
O1—Cu2—O1ii | 174.24 (4) | 171.36 (5) | 180 |
O1—Cu2—O1iii | 85.11 (10) | 81.82 (12) | 89.33 (13) |
O1—Cu2—O1xiv | 112.23 (5) | 106.44 (6) | 117.07 (7) |
O1—Cu2—O1x | 97.33 (5) | 95.32 (6) | 100.18 (6) |
O1ii—Cu2—O1i | 85.11 (10) | 81.82 (12) | 89.33 (13) |
O1ii—Cu2—O1 | 174.24 (4) | 171.36 (5) | 180 |
O1ii—Cu2—O1xii | 97.33 (5) | 95.32 (6) | 100.18 (6) |
O1ii—Cu2—O1xiii | 112.23 (5) | 106.44 (6) | 117.07 (7) |
O1ii—Cu2—O1iii | 95.24 (5) | 94.96 (5) | 95.82 (4) |
O1ii—Cu2—O1xiv | 67.77 (3) | 64.92 (4) | 71.57 (3) |
O1ii—Cu2—O1x | 82.61 (4) | 77.47 (4) | 86.86 (5) |
O1iii—Cu2—O1i | 174.24 (4) | 171.36 (6) | 180 |
O1iii—Cu2—O1 | 85.11 (10) | 81.82 (12) | 89.33 (13) |
O1iii—Cu2—O1xii | 97.33 (5) | 95.32 (6) | 100.18 (6) |
O1iii—Cu2—O1xiii | 112.23 (5) | 106.44 (6) | 117.07 (7) |
O1iii—Cu2—O1ii | 95.24 (5) | 94.96 (5) | 95.82 (4) |
O1iii—Cu2—O1xiv | 67.77 (3) | 64.92 (4) | 71.57 (3) |
O1iii—Cu2—O1x | 82.61 (4) | 77.47 (4) | 86.86 (5) |
O1i—Co2a—O1 | 93.55 (5) | 93.55 (5) | 93.55 (5) |
O1i—Co2a—O1xii | 68.46 (3) | 66.08 (3) | 70.85 (3) |
O1i—Co2a—O1xiii | 82.11 (4) | 78.92 (3) | 85.31 (4) |
O1i—Co2a—O1ii | 88.08 (14) | 85.67 (14) | 90.50 (14) |
O1i—Co2a—O1iii | 165.73 (3) | 165.71 (3) | 165.74 (3) |
O1i—Co2a—O1xiv | 97.86 (5) | 95.88 (5) | 99.83 (5) |
O1i—Co2a—O1x | 111.44 (7) | 107.75 (7) | 115.13 (7) |
O1—Co2a—O1i | 93.55 (5) | 93.55 (5) | 93.55 (5) |
O1—Co2a—O1xii | 82.15 (4) | 78.95 (3) | 85.34 (4) |
O1—Co2a—O1xiii | 68.48 (3) | 66.09 (3) | 70.87 (3) |
O1—Co2a—O1ii | 165.73 (3) | 165.71 (3) | 165.74 (2) |
O1—Co2a—O1iii | 88.25 (14) | 85.83 (14) | 90.67 (14) |
O1—Co2a—O1xiv | 111.52 (7) | 107.83 (7) | 115.21 (7) |
O1—Co2a—O1x | 97.91 (5) | 95.94 (5) | 99.89 (5) |
O1ii—Co2a—O1i | 88.08 (14) | 85.67 (14) | 90.50 (14) |
O1ii—Co2a—O1 | 165.73 (3) | 165.71 (3) | 165.74 (3) |
O1ii—Co2a—O1xii | 111.44 (7) | 107.75 (7) | 115.13 (7) |
O1ii—Co2a—O1xiii | 97.86 (5) | 95.88 (5) | 99.83 (5) |
O1ii—Co2a—O1iii | 93.55 (5) | 93.55 (5) | 93.55 (5) |
O1ii—Co2a—O1xiv | 82.11 (4) | 78.92 (3) | 85.31 (4) |
O1ii—Co2a—O1x | 68.46 (3) | 66.08 (3) | 70.85 (3) |
O1iii—Co2a—O1i | 165.73 (3) | 165.71 (3) | 165.74 (2) |
O1iii—Co2a—O1 | 88.25 (14) | 85.83 (14) | 90.67 (14) |
O1iii—Co2a—O1xii | 97.91 (5) | 95.94 (5) | 99.89 (5) |
O1iii—Co2a—O1xiii | 111.52 (7) | 107.83 (7) | 115.21 (7) |
O1iii—Co2a—O1ii | 93.55 (5) | 93.55 (5) | 93.55 (5) |
O1iii—Co2a—O1xiv | 68.48 (3) | 66.09 (3) | 70.87 (3) |
O1iii—Co2a—O1x | 82.15 (4) | 78.95 (3) | 85.34 (4) |
Symmetry codes: (i) x1−1, x2, x3, x4; (ii) −x1, −x2, −x3, −x4; (iii) −x1+1, −x2, −x3, −x4; (iv) x1−1/2, x2, x3+1/2, x1/2; (v) x1+1/2, x2, x3+1/2, x1/2; (vi) x1−1, x2+1/2, x3+1/2, x4; (vii) x1, x2+1/2, x3+1/2, x4; (viii) x1+1, x2+1/2, x3+1/2, x4; (ix) −x1+2, −x2, −x3, −x4; (x) −x1+1/2, −x2+1/2, −x3, −x1/2; (xi) −x1+3/2, −x2+1/2, −x3, −x1/2; (xii) x1−1/2, x2−1/2, x3, x1/2; (xiii) x1−1/2, x2+1/2, x3, x1/2; (xiv) −x1+1/2, −x2−1/2, −x3, −x1/2. |
Experimental details
Crystal data | |
Chemical formula | Ca0.816Co0.28Cu0.72O2 |
Mr | 127 |
Crystal system, space group | Orthorhombic, Xmmm(α00)0ss† |
Temperature (K) | ? |
Wave vectors | q = 0.81577a*‡ |
a, b, c (Å) | 2.7954, 6.3078, 10.6017 |
V (Å3) | 186.94 |
Z | 4 |
Radiation type | Neutron, λ = 1.2251 Å |
Specimen shape, size (mm) | ?, ? × ? × ? |
Data collection | |
Diffractometer | ? |
Specimen mounting | ? |
Data collection mode | ? |
Scan method | ? |
2θ values (°) | 2θmin = 6 2θmax = 125.7 2θstep = −1 |
Refinement | |
R factors and goodness of fit | Rp = 0.031, Rwp = 0.039, Rexp = 0.021, R(F) = 0.029, χ2 = NOT FOUND |
No. of data points | 2156 |
No. of parameters | 41 |
No. of restraints | ? |
† Symmetry operations: (1) x1, x2, x3, x4; (2) x1, −x2, x3, 1/2+x4; (3) x1, x2, −x3, 1/2+x4; (4) x1, −x2, −x3, x4; (5) −x1, −x2, −x3, −x4; (6) −x1, x2, −x3, 1/2−x4; (7) −x1, −x2, x3, 1/2−x4; (8) −x1, x2, x3, −x4; (9) 1/2+x1, 1/2+x2, x3, 1/2+x4; (10) 1/2+x1, 1/2−x2, x3, x4; (11) 1/2+x1, 1/2+x2, −x3, x4; (12) 1/2+x1, 1/2−x2, −x3, 1/2+x4; (13) 1/2−x1, 1/2−x2, −x3, 1/2−x4; (14) 1/2−x1, 1/2+x2, −x3, −x4; (15) 1/2−x1, 1/2−x2, x3, −x4; (16) 1/2−x1, 1/2+x2, x3, 1/2−x4; (17) 1/2+x1, x2, 1/2+x3, 1/2+x4; (18) 1/2+x1, −x2, 1/2+x3, x4; (19) 1/2+x1, x2, 1/2−x3, x4; (20) 1/2+x1, −x2, 1/2−x3, 1/2+x4; (21) 1/2−x1, −x2, 1/2−x3, 1/2−x4; (22) 1/2−x1, x2, 1/2−x3, −x4; (23) 1/2−x1, −x2, 1/2+x3, −x4; (24) 1/2−x1, x2, 1/2+x3, 1/2−x4; (25) x1, 1/2+x2, 1/2+x3, x4; (26) x1, 1/2−x2, 1/2+x3, 1/2+x4; (27) x1, 1/2+x2, 1/2−x3, 1/2+x4; (28) x1, 1/2−x2, 1/2−x3, x4; (29) −x1, 1/2−x2, 1/2−x3, −x4; (30) −x1, 1/2+x2, 1/2−x3, 1/2−x4; (31) −x1, 1/2−x2, 1/2+x3, 1/2−x4; (32) −x1, 1/2+x2, 1/2+x3, −x4.
‡ ;
Computer programs: (Jana2000; Petricek and Dusek, 2000).
Average | Minimum | Maximum | |
Cu1—O1i | 1.969 (3) | 1.920 (4) | 1.9965 (11) |
Cu1—O1 | 1.969 (3) | 1.920 (4) | 1.9965 (11) |
Cu1—O1ii | 1.969 (3) | 1.920 (4) | 1.9965 (11) |
Cu1—O1iii | 1.969 (3) | 1.920 (4) | 1.9965 (11) |
Co1a—O1i | 1.851 (2) | 1.837 (3) | 1.864 (2) |
Co1a—O1 | 1.853 (2) | 1.840 (3) | 1.867 (2) |
Co1a—O1ii | 1.851 (2) | 1.837 (3) | 1.864 (2) |
Co1a—O1iii | 1.853 (2) | 1.840 (3) | 1.867 (2) |
Cu2—O1i | 1.960 (2) | 1.923 (2) | 1.9965 (11) |
Cu2—O1 | 1.960 (2) | 1.923 (2) | 1.9965 (11) |
Cu2—O1ii | 1.960 (2) | 1.923 (2) | 1.9965 (11) |
Cu2—O1iii | 1.960 (2) | 1.923 (2) | 1.9965 (11) |
Co2a—O1i | 1.853 (2) | 1.840 (3) | 1.867 (2) |
Co2a—O1 | 1.851 (2) | 1.837 (3) | 1.864 (2) |
Co2a—O1ii | 1.853 (2) | 1.840 (3) | 1.867 (2) |
Co2a—O1iii | 1.851 (2) | 1.837 (3) | 1.864 (2) |
Ca—O1iv | 28.938 (16) | 2.2997 (13) | 3.6370 (9) |
Ca—O1v | 28.938 (16) | 2.2997 (13) | 3.6370 (9) |
Ca—O1vi | 38.751 (18) | 2.3485 (12) | 4.6941 (6) |
Ca—O1vii | 25.805 (13) | 2.2997 (13) | 2.4245 (15) |
Ca—O1viii | 38.751 (18) | 2.3485 (12) | 4.6941 (6) |
Ca—O1ii | 38.751 (18) | 2.3485 (12) | 4.6941 (6) |
Ca—O1iii | 25.805 (13) | 2.2997 (13) | 2.4245 (15) |
Ca—O1ix | 38.751 (18) | 2.3485 (12) | 4.6941 (6) |
Ca—O1x | 28.938 (16) | 2.2997 (13) | 3.6370 (9) |
Ca—O1xi | 28.938 (16) | 2.2997 (13) | 3.6370 (9) |
O1i—Cu1—O1 | 95.39 (5) | 94.96 (5) | 95.82 (4) |
O1i—Cu1—O1xii | 67.54 (3) | 64.91 (4) | 71.59 (3) |
O1i—Cu1—O1xiii | 82.84 (5) | 77.51 (6) | 86.81 (7) |
O1i—Cu1—O1ii | 84.87 (13) | 82.0 (2) | 89.2 (2) |
O1i—Cu1—O1iii | 175.72 (4) | 171.43 (9) | 180 |
O1i—Cu1—O1xiv | 97.12 (6) | 95.26 (8) | 100.26 (10) |
O1i—Cu1—O1x | 112.46 (7) | 106.52 (10) | 116.98 (12) |
O1—Cu1—O1i | 95.39 (5) | 94.96 (5) | 95.82 (4) |
O1—Cu1—O1xii | 67.54 (3) | 64.91 (4) | 71.59 (3) |
O1—Cu1—O1xiii | 82.84 (5) | 77.51 (6) | 86.81 (7) |
O1—Cu1—O1ii | 175.72 (4) | 171.43 (9) | 180 |
O1—Cu1—O1iii | 84.87 (13) | 82.0 (2) | 89.2 (2) |
O1—Cu1—O1xiv | 97.12 (6) | 95.26 (8) | 100.26 (10) |
O1—Cu1—O1x | 112.46 (7) | 106.52 (10) | 116.98 (12) |
O1ii—Cu1—O1i | 84.87 (13) | 82.0 (2) | 89.2 (2) |
O1ii—Cu1—O1 | 175.72 (4) | 171.43 (9) | 180 |
O1ii—Cu1—O1xii | 112.46 (7) | 106.52 (10) | 116.98 (12) |
O1ii—Cu1—O1xiii | 97.12 (6) | 95.26 (8) | 100.26 (10) |
O1ii—Cu1—O1iii | 95.39 (5) | 94.96 (5) | 95.82 (4) |
O1ii—Cu1—O1xiv | 82.84 (5) | 77.51 (6) | 86.81 (7) |
O1ii—Cu1—O1x | 67.54 (3) | 64.91 (4) | 71.59 (3) |
O1iii—Cu1—O1i | 175.72 (4) | 171.43 (9) | 180 |
O1iii—Cu1—O1 | 84.87 (13) | 82.0 (2) | 89.2 (2) |
O1iii—Cu1—O1xii | 112.46 (7) | 106.52 (10) | 116.98 (12) |
O1iii—Cu1—O1xiii | 97.12 (6) | 95.26 (8) | 100.26 (10) |
O1iii—Cu1—O1ii | 95.39 (5) | 94.96 (5) | 95.82 (4) |
O1iii—Cu1—O1xiv | 82.84 (5) | 77.51 (6) | 86.81 (7) |
O1iii—Cu1—O1x | 67.54 (3) | 64.91 (4) | 71.59 (3) |
O1i—Co1a—O1 | 93.55 (5) | 93.55 (5) | 93.55 (5) |
O1i—Co1a—O1xii | 82.15 (4) | 78.95 (3) | 85.34 (4) |
O1i—Co1a—O1xiii | 68.48 (3) | 66.09 (3) | 70.87 (3) |
O1i—Co1a—O1ii | 88.25 (14) | 85.83 (14) | 90.67 (14) |
O1i—Co1a—O1iii | 165.73 (3) | 165.71 (3) | 165.74 (2) |
O1i—Co1a—O1xiv | 111.52 (7) | 107.83 (7) | 115.21 (7) |
O1i—Co1a—O1x | 97.91 (5) | 95.94 (5) | 99.89 (5) |
O1—Co1a—O1i | 93.55 (5) | 93.55 (5) | 93.55 (5) |
O1—Co1a—O1xii | 68.46 (3) | 66.08 (3) | 70.85 (3) |
O1—Co1a—O1xiii | 82.11 (4) | 78.92 (3) | 85.31 (4) |
O1—Co1a—O1ii | 165.73 (3) | 165.71 (3) | 165.74 (3) |
O1—Co1a—O1iii | 88.08 (14) | 85.67 (14) | 90.50 (14) |
O1—Co1a—O1xiv | 97.86 (5) | 95.88 (5) | 99.83 (5) |
O1—Co1a—O1x | 111.44 (7) | 107.75 (7) | 115.13 (7) |
O1ii—Co1a—O1i | 88.25 (14) | 85.83 (14) | 90.67 (14) |
O1ii—Co1a—O1 | 165.73 (3) | 165.71 (3) | 165.74 (2) |
O1ii—Co1a—O1xii | 97.91 (5) | 95.94 (5) | 99.89 (5) |
O1ii—Co1a—O1xiii | 111.52 (7) | 107.83 (7) | 115.21 (7) |
O1ii—Co1a—O1iii | 93.55 (5) | 93.55 (5) | 93.55 (5) |
O1ii—Co1a—O1xiv | 68.48 (3) | 66.09 (3) | 70.87 (3) |
O1ii—Co1a—O1x | 82.15 (4) | 78.95 (3) | 85.34 (4) |
O1iii—Co1a—O1i | 165.73 (3) | 165.71 (3) | 165.74 (3) |
O1iii—Co1a—O1 | 88.08 (14) | 85.67 (14) | 90.50 (14) |
O1iii—Co1a—O1xii | 111.44 (7) | 107.75 (7) | 115.13 (7) |
O1iii—Co1a—O1xiii | 97.86 (5) | 95.88 (5) | 99.83 (5) |
O1iii—Co1a—O1ii | 93.55 (5) | 93.55 (5) | 93.55 (5) |
O1iii—Co1a—O1xiv | 82.11 (4) | 78.92 (3) | 85.31 (4) |
O1iii—Co1a—O1x | 68.46 (3) | 66.08 (3) | 70.85 (3) |
O1i—Cu2—O1 | 95.24 (5) | 94.96 (5) | 95.82 (4) |
O1i—Cu2—O1xii | 82.61 (4) | 77.47 (4) | 86.86 (5) |
O1i—Cu2—O1xiii | 67.77 (3) | 64.92 (4) | 71.57 (3) |
O1i—Cu2—O1ii | 85.11 (10) | 81.82 (12) | 89.33 (13) |
O1i—Cu2—O1iii | 174.24 (4) | 171.36 (6) | 180 |
O1i—Cu2—O1xiv | 112.23 (5) | 106.44 (6) | 117.07 (7) |
O1i—Cu2—O1x | 97.33 (5) | 95.32 (6) | 100.18 (6) |
O1—Cu2—O1i | 95.24 (5) | 94.96 (5) | 95.82 (4) |
O1—Cu2—O1xii | 82.61 (4) | 77.47 (4) | 86.86 (5) |
O1—Cu2—O1xiii | 67.77 (3) | 64.92 (4) | 71.57 (3) |
O1—Cu2—O1ii | 174.24 (4) | 171.36 (5) | 180 |
O1—Cu2—O1iii | 85.11 (10) | 81.82 (12) | 89.33 (13) |
O1—Cu2—O1xiv | 112.23 (5) | 106.44 (6) | 117.07 (7) |
O1—Cu2—O1x | 97.33 (5) | 95.32 (6) | 100.18 (6) |
O1ii—Cu2—O1i | 85.11 (10) | 81.82 (12) | 89.33 (13) |
O1ii—Cu2—O1 | 174.24 (4) | 171.36 (5) | 180 |
O1ii—Cu2—O1xii | 97.33 (5) | 95.32 (6) | 100.18 (6) |
O1ii—Cu2—O1xiii | 112.23 (5) | 106.44 (6) | 117.07 (7) |
O1ii—Cu2—O1iii | 95.24 (5) | 94.96 (5) | 95.82 (4) |
O1ii—Cu2—O1xiv | 67.77 (3) | 64.92 (4) | 71.57 (3) |
O1ii—Cu2—O1x | 82.61 (4) | 77.47 (4) | 86.86 (5) |
O1iii—Cu2—O1i | 174.24 (4) | 171.36 (6) | 180 |
O1iii—Cu2—O1 | 85.11 (10) | 81.82 (12) | 89.33 (13) |
O1iii—Cu2—O1xii | 97.33 (5) | 95.32 (6) | 100.18 (6) |
O1iii—Cu2—O1xiii | 112.23 (5) | 106.44 (6) | 117.07 (7) |
O1iii—Cu2—O1ii | 95.24 (5) | 94.96 (5) | 95.82 (4) |
O1iii—Cu2—O1xiv | 67.77 (3) | 64.92 (4) | 71.57 (3) |
O1iii—Cu2—O1x | 82.61 (4) | 77.47 (4) | 86.86 (5) |
O1i—Co2a—O1 | 93.55 (5) | 93.55 (5) | 93.55 (5) |
O1i—Co2a—O1xii | 68.46 (3) | 66.08 (3) | 70.85 (3) |
O1i—Co2a—O1xiii | 82.11 (4) | 78.92 (3) | 85.31 (4) |
O1i—Co2a—O1ii | 88.08 (14) | 85.67 (14) | 90.50 (14) |
O1i—Co2a—O1iii | 165.73 (3) | 165.71 (3) | 165.74 (3) |
O1i—Co2a—O1xiv | 97.86 (5) | 95.88 (5) | 99.83 (5) |
O1i—Co2a—O1x | 111.44 (7) | 107.75 (7) | 115.13 (7) |
O1—Co2a—O1i | 93.55 (5) | 93.55 (5) | 93.55 (5) |
O1—Co2a—O1xii | 82.15 (4) | 78.95 (3) | 85.34 (4) |
O1—Co2a—O1xiii | 68.48 (3) | 66.09 (3) | 70.87 (3) |
O1—Co2a—O1ii | 165.73 (3) | 165.71 (3) | 165.74 (2) |
O1—Co2a—O1iii | 88.25 (14) | 85.83 (14) | 90.67 (14) |
O1—Co2a—O1xiv | 111.52 (7) | 107.83 (7) | 115.21 (7) |
O1—Co2a—O1x | 97.91 (5) | 95.94 (5) | 99.89 (5) |
O1ii—Co2a—O1i | 88.08 (14) | 85.67 (14) | 90.50 (14) |
O1ii—Co2a—O1 | 165.73 (3) | 165.71 (3) | 165.74 (3) |
O1ii—Co2a—O1xii | 111.44 (7) | 107.75 (7) | 115.13 (7) |
O1ii—Co2a—O1xiii | 97.86 (5) | 95.88 (5) | 99.83 (5) |
O1ii—Co2a—O1iii | 93.55 (5) | 93.55 (5) | 93.55 (5) |
O1ii—Co2a—O1xiv | 82.11 (4) | 78.92 (3) | 85.31 (4) |
O1ii—Co2a—O1x | 68.46 (3) | 66.08 (3) | 70.85 (3) |
O1iii—Co2a—O1i | 165.73 (3) | 165.71 (3) | 165.74 (2) |
O1iii—Co2a—O1 | 88.25 (14) | 85.83 (14) | 90.67 (14) |
O1iii—Co2a—O1xii | 97.91 (5) | 95.94 (5) | 99.89 (5) |
O1iii—Co2a—O1xiii | 111.52 (7) | 107.83 (7) | 115.21 (7) |
O1iii—Co2a—O1ii | 93.55 (5) | 93.55 (5) | 93.55 (5) |
O1iii—Co2a—O1xiv | 68.48 (3) | 66.09 (3) | 70.87 (3) |
O1iii—Co2a—O1x | 82.15 (4) | 78.95 (3) | 85.34 (4) |
Symmetry codes: (i) x1−1, x2, x3, x4; (ii) −x1, −x2, −x3, −x4; (iii) −x1+1, −x2, −x3, −x4; (iv) x1−1/2, x2, x3+1/2, x1/2; (v) x1+1/2, x2, x3+1/2, x1/2; (vi) x1−1, x2+1/2, x3+1/2, x4; (vii) x1, x2+1/2, x3+1/2, x4; (viii) x1+1, x2+1/2, x3+1/2, x4; (ix) −x1+2, −x2, −x3, −x4; (x) −x1+1/2, −x2+1/2, −x3, −x1/2; (xi) −x1+3/2, −x2+1/2, −x3, −x1/2; (xii) x1−1/2, x2−1/2, x3, x1/2; (xiii) x1−1/2, x2+1/2, x3, x1/2; (xiv) −x1+1/2, −x2−1/2, −x3, −x1/2. |