Cd2(PO4)OH and Cd5(PO4)2(OH)4 crystallize in the mineral structures of triplite and arsenoclasite, respectively.
Supporting information
CCDC references: 2327315; 2327314
Dicadmium orthophosphate hydroxide (CdPO4OH)
top
Crystal data top
Cd2(PO4)OH | F(000) = 1216 |
Mr = 336.78 | Dx = 5.267 Mg m−3 |
Monoclinic, I2/a | Mo Kα radiation, λ = 0.71073 Å |
a = 12.4307 (13) Å | Cell parameters from 1272 reflections |
b = 6.6910 (6) Å | θ = 3.4–25.8° |
c = 10.7087 (10) Å | µ = 10.30 mm−1 |
β = 107.506 (3)° | T = 296 K |
V = 849.43 (14) Å3 | Block, colourless |
Z = 8 | 0.10 × 0.08 × 0.05 mm |
Data collection top
Bruker APEXII CCD diffractometer | 1026 reflections with I > 2σ(I) |
ω– and φ–scan | Rint = 0.065 |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | θmax = 32.1°, θmin = 3.4° |
Tmin = 0.600, Tmax = 0.746 | h = −18→18 |
7833 measured reflections | k = −9→9 |
1477 independent reflections | l = −15→15 |
Refinement top
Refinement on F2 | 80 parameters |
Least-squares matrix: full | 0 restraints |
R[F2 > 2σ(F2)] = 0.047 | w = 1/[σ2(Fo2) + (0.0267P)2 + 36.2119P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.100 | (Δ/σ)max < 0.001 |
S = 1.03 | Δρmax = 2.91 e Å−3 |
1477 reflections | Δρmin = −3.55 e Å−3 |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | Occ. (<1) |
Cd1 | 0.20094 (5) | −0.00573 (10) | 0.19098 (6) | 0.01905 (15) | |
Cd2 | 0.10811 (8) | 0.15931 (10) | 0.44546 (7) | 0.0293 (2) | |
P1 | 0.07732 (19) | 0.6694 (3) | 0.3759 (2) | 0.0151 (4) | |
O1A | 0.123 (2) | 0.856 (3) | 0.469 (2) | 0.028 (3) | 0.349 (18) |
O1B | 0.0590 (13) | 0.8402 (17) | 0.4621 (11) | 0.028 (3) | 0.651 (18) |
O2A | 0.970 (8) | 0.592 (15) | 0.297 (10) | 0.040 (7) | 0.349 (18) |
O2B | 0.958 (4) | 0.640 (7) | 0.287 (5) | 0.040 (7) | 0.651 (18) |
O3 | 0.1538 (6) | 0.7093 (10) | 0.2916 (7) | 0.0299 (16) | |
O4 | 0.1231 (6) | 0.4933 (10) | 0.4698 (6) | 0.0261 (14) | |
OH | 0.2574 (6) | 0.1685 (10) | 0.3799 (6) | 0.0265 (14) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.0173 (3) | 0.0217 (3) | 0.0184 (3) | 0.0027 (3) | 0.0058 (2) | 0.0029 (3) |
Cd2 | 0.0639 (6) | 0.0122 (3) | 0.0167 (3) | 0.0014 (3) | 0.0197 (3) | −0.0001 (3) |
P1 | 0.0196 (11) | 0.0113 (8) | 0.0157 (9) | 0.0003 (8) | 0.0072 (8) | −0.0014 (8) |
O1A | 0.043 (8) | 0.017 (4) | 0.025 (4) | 0.009 (6) | 0.012 (6) | −0.004 (3) |
O1B | 0.043 (8) | 0.017 (4) | 0.025 (4) | 0.009 (6) | 0.012 (6) | −0.004 (3) |
O2A | 0.011 (10) | 0.08 (2) | 0.029 (9) | 0.002 (11) | 0.000 (8) | 0.033 (12) |
O2B | 0.011 (10) | 0.08 (2) | 0.029 (9) | 0.002 (11) | 0.000 (8) | 0.033 (12) |
O3 | 0.019 (4) | 0.030 (4) | 0.046 (4) | 0.002 (3) | 0.019 (3) | 0.014 (3) |
O4 | 0.041 (4) | 0.018 (3) | 0.020 (3) | 0.007 (3) | 0.011 (3) | 0.005 (3) |
OH | 0.040 (4) | 0.023 (3) | 0.014 (3) | 0.009 (3) | 0.003 (3) | −0.003 (3) |
Geometric parameters (Å, º) top
Cd1—O3i | 2.224 (7) | Cd2—O4 | 2.251 (7) |
Cd1—OH | 2.256 (6) | Cd2—O2Bii | 2.38 (5) |
Cd1—O2Aii | 2.26 (10) | Cd2—O2Aii | 2.52 (9) |
Cd1—O4iii | 2.275 (6) | Cd2—O1Bvi | 2.556 (14) |
Cd1—O2Bii | 2.28 (5) | Cd2—Cd2v | 3.3659 (18) |
Cd1—O3iv | 2.350 (6) | P1—O2Avii | 1.44 (11) |
Cd1—OHi | 2.484 (7) | P1—O2Bvii | 1.51 (5) |
Cd1—Cd2iii | 3.4339 (9) | P1—O3 | 1.519 (7) |
Cd1—Cd2 | 3.4453 (10) | P1—O1B | 1.528 (11) |
Cd2—O1Aiv | 2.05 (2) | P1—O4 | 1.542 (7) |
Cd2—OHv | 2.101 (6) | P1—O1A | 1.59 (2) |
Cd2—OH | 2.174 (7) | O1A—O1B | 0.78 (2) |
Cd2—O1Biv | 2.242 (12) | | |
| | | |
O3i—Cd1—OH | 102.4 (3) | O1Biv—Cd2—Cd2v | 104.7 (4) |
O3i—Cd1—O2Aii | 158 (3) | O4—Cd2—Cd2v | 85.30 (18) |
OH—Cd1—O2Aii | 81.1 (17) | O2Bii—Cd2—Cd2v | 111.2 (12) |
O3i—Cd1—O4iii | 100.9 (3) | O2Aii—Cd2—Cd2v | 113 (2) |
OH—Cd1—O4iii | 146.6 (2) | O1Bvi—Cd2—Cd2v | 139.0 (3) |
O2Aii—Cd1—O4iii | 86 (3) | O1Aiv—Cd2—Cd1viii | 125.3 (6) |
O3i—Cd1—O2Bii | 163.9 (15) | OHv—Cd2—Cd1viii | 45.93 (19) |
OH—Cd1—O2Bii | 74.4 (8) | OH—Cd2—Cd1viii | 96.04 (17) |
O2Aii—Cd1—O2Bii | 9 (2) | O1Biv—Cd2—Cd1viii | 128.2 (3) |
O4iii—Cd1—O2Bii | 89.0 (13) | O4—Cd2—Cd1viii | 40.91 (16) |
O3i—Cd1—O3iv | 76.9 (2) | O2Bii—Cd2—Cd1viii | 140.2 (11) |
OH—Cd1—O3iv | 93.5 (3) | O2Aii—Cd2—Cd1viii | 148 (2) |
O2Aii—Cd1—O3iv | 81 (3) | O1Bvi—Cd2—Cd1viii | 80.1 (3) |
O4iii—Cd1—O3iv | 114.9 (3) | Cd2v—Cd2—Cd1viii | 70.04 (2) |
O2Bii—Cd1—O3iv | 87.5 (14) | O1Aiv—Cd2—Cd1 | 75.0 (7) |
O3i—Cd1—OHi | 110.1 (2) | OHv—Cd2—Cd1 | 110.3 (2) |
OH—Cd1—OHi | 76.5 (2) | OH—Cd2—Cd1 | 39.81 (17) |
O2Aii—Cd1—OHi | 92 (3) | O1Biv—Cd2—Cd1 | 85.5 (3) |
O4iii—Cd1—OHi | 73.2 (2) | O4—Cd2—Cd1 | 111.95 (16) |
O2Bii—Cd1—OHi | 84.8 (13) | O2Bii—Cd2—Cd1 | 41.3 (12) |
O3iv—Cd1—OHi | 168.8 (2) | O2Aii—Cd2—Cd1 | 41 (2) |
O3i—Cd1—Cd2iii | 123.70 (17) | O1Bvi—Cd2—Cd1 | 144.2 (3) |
OH—Cd1—Cd2iii | 106.25 (17) | Cd2v—Cd2—Cd1 | 73.08 (3) |
O2Aii—Cd1—Cd2iii | 75 (3) | Cd1viii—Cd2—Cd1 | 134.96 (3) |
O4iii—Cd1—Cd2iii | 40.40 (16) | O2Avii—P1—O2Bvii | 14 (4) |
O2Bii—Cd1—Cd2iii | 71.9 (16) | O2Avii—P1—O3 | 110 (4) |
O3iv—Cd1—Cd2iii | 145.72 (17) | O2Bvii—P1—O3 | 108 (2) |
OHi—Cd1—Cd2iii | 37.43 (15) | O2Avii—P1—O1B | 110 (5) |
O3i—Cd1—Cd2 | 125.92 (19) | O2Bvii—P1—O1B | 101 (2) |
OH—Cd1—Cd2 | 38.11 (19) | O3—P1—O1B | 117.5 (6) |
O2Aii—Cd1—Cd2 | 47 (2) | O2Avii—P1—O4 | 102 (3) |
O4iii—Cd1—Cd2 | 132.32 (18) | O2Bvii—P1—O4 | 114.4 (14) |
O2Bii—Cd1—Cd2 | 43.4 (12) | O3—P1—O4 | 110.3 (4) |
O3iv—Cd1—Cd2 | 73.04 (18) | O1B—P1—O4 | 105.7 (5) |
OHi—Cd1—Cd2 | 95.77 (14) | O2Avii—P1—O1A | 138 (4) |
Cd2iii—Cd1—Cd2 | 105.90 (2) | O2Bvii—P1—O1A | 126 (2) |
O1Aiv—Cd2—OHv | 84.3 (7) | O3—P1—O1A | 93.8 (10) |
O1Aiv—Cd2—OH | 90.8 (8) | O1B—P1—O1A | 29.0 (8) |
OHv—Cd2—OH | 76.1 (3) | O4—P1—O1A | 101.5 (9) |
O1Aiv—Cd2—O1Biv | 20.4 (7) | O1B—O1A—P1 | 71 (2) |
OHv—Cd2—O1Biv | 96.9 (4) | O1B—O1A—Cd2ix | 94 (2) |
OH—Cd2—O1Biv | 109.4 (4) | P1—O1A—Cd2ix | 134.3 (14) |
O1Aiv—Cd2—O4 | 165.7 (7) | O1A—O1B—P1 | 80 (2) |
OHv—Cd2—O4 | 81.5 (2) | O1A—O1B—Cd2ix | 66 (2) |
OH—Cd2—O4 | 87.7 (2) | P1—O1B—Cd2ix | 124.8 (7) |
O1Biv—Cd2—O4 | 162.0 (4) | O1A—O1B—Cd2vi | 152 (2) |
O1Aiv—Cd2—O2Bii | 93.8 (13) | P1—O1B—Cd2vi | 121.4 (8) |
OHv—Cd2—O2Bii | 150.0 (12) | Cd2ix—O1B—Cd2vi | 107.6 (4) |
OH—Cd2—O2Bii | 74.0 (12) | P1x—O2A—Cd1xi | 142 (7) |
O1Biv—Cd2—O2Bii | 90.9 (11) | P1x—O2A—Cd2xi | 123 (5) |
O4—Cd2—O2Bii | 99.5 (12) | Cd1xi—O2A—Cd2xi | 92 (3) |
O1Aiv—Cd2—O2Aii | 87 (3) | P1x—O2B—Cd1xi | 135 (2) |
OHv—Cd2—O2Aii | 151 (2) | P1x—O2B—Cd2xi | 128 (3) |
OH—Cd2—O2Aii | 77 (2) | Cd1xi—O2B—Cd2xi | 95.3 (19) |
O1Biv—Cd2—O2Aii | 83 (2) | P1—O3—Cd1i | 118.7 (4) |
O4—Cd2—O2Aii | 107 (2) | P1—O3—Cd1ix | 134.6 (4) |
O2Bii—Cd2—O2Aii | 8 (3) | Cd1i—O3—Cd1ix | 103.1 (2) |
O1Aiv—Cd2—O1Bvi | 90.4 (8) | P1—O4—Cd2 | 133.0 (4) |
OHv—Cd2—O1Bvi | 100.2 (3) | P1—O4—Cd1viii | 127.5 (4) |
OH—Cd2—O1Bvi | 175.9 (3) | Cd2—O4—Cd1viii | 98.7 (2) |
O1Biv—Cd2—O1Bvi | 72.4 (4) | Cd2v—OH—Cd2 | 103.8 (3) |
O4—Cd2—O1Bvi | 90.2 (3) | Cd2v—OH—Cd1 | 137.1 (3) |
O2Bii—Cd2—O1Bvi | 109.8 (12) | Cd2—OH—Cd1 | 102.1 (3) |
O2Aii—Cd2—O1Bvi | 107 (2) | Cd2v—OH—Cd1i | 96.6 (3) |
O1Aiv—Cd2—Cd2v | 84.9 (8) | Cd2—OH—Cd1i | 113.6 (3) |
OHv—Cd2—Cd2v | 38.84 (19) | Cd1—OH—Cd1i | 103.5 (2) |
OH—Cd2—Cd2v | 37.31 (16) | | |
Symmetry codes: (i) −x+1/2, −y+1/2, −z+1/2; (ii) −x+1, y−1/2, −z+1/2; (iii) x, −y+1/2, z−1/2; (iv) x, y−1, z; (v) −x+1/2, y, −z+1; (vi) −x, −y+1, −z+1; (vii) x−1, y, z; (viii) x, −y+1/2, z+1/2; (ix) x, y+1, z; (x) x+1, y, z; (xi) −x+1, y+1/2, −z+1/2. |
Pentacadmium bis(orthophosphate) tetrakis(hydroxide) (Cd5PO42OH2)
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Crystal data top
Cd5(PO4)2(OH)4 | Dx = 5.279 Mg m−3 |
Mr = 819.97 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, P212121 | Cell parameters from 2236 reflections |
a = 5.8901 (4) Å | θ = 3.9–33.6° |
b = 9.3455 (6) Å | µ = 10.51 mm−1 |
c = 18.7423 (13) Å | T = 296 K |
V = 1031.69 (12) Å3 | Block, colourless |
Z = 4 | 0.11 × 0.07 × 0.04 mm |
F(000) = 1480 | |
Data collection top
Bruker APEXII CCD diffractometer | 3588 reflections with I > 2σ(I) |
ω– and φ–scan | Rint = 0.051 |
Absorption correction: multi-scan (SADABS; Krause et al., 2015) | θmax = 35.0°, θmin = 2.2° |
Tmin = 0.517, Tmax = 0.747 | h = −9→9 |
10057 measured reflections | k = −14→11 |
4493 independent reflections | l = −28→30 |
Refinement top
Refinement on F2 | H-atom parameters not defined |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0115P)2] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.039 | (Δ/σ)max < 0.001 |
wR(F2) = 0.059 | Δρmax = 1.53 e Å−3 |
S = 0.97 | Δρmin = −1.76 e Å−3 |
4493 reflections | Absolute structure: Flack x determined using 1284 quotients
[(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013) |
172 parameters | Absolute structure parameter: −0.03 (4) |
0 restraints | |
Special details top
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes. |
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top | x | y | z | Uiso*/Ueq | |
Cd1 | 0.05007 (11) | 0.10420 (7) | 0.52815 (3) | 0.01113 (12) | |
Cd2 | 0.05248 (11) | 0.37573 (7) | 0.37637 (4) | 0.01083 (12) | |
Cd3 | 0.08667 (9) | 0.49327 (7) | 0.17892 (4) | 0.01161 (13) | |
Cd4 | 0.56114 (11) | 0.34489 (7) | 0.27458 (3) | 0.01154 (12) | |
Cd5 | 0.76352 (10) | 0.25492 (7) | 0.06812 (4) | 0.01085 (12) | |
P1 | 0.3047 (3) | 0.1745 (2) | 0.12271 (13) | 0.0081 (4) | |
P2 | 0.3795 (3) | 0.0690 (2) | 0.37363 (13) | 0.0084 (4) | |
O1 | 0.0817 (9) | 0.2510 (7) | 0.1450 (3) | 0.0120 (12) | |
O2 | 0.1169 (10) | 0.7316 (6) | 0.2081 (3) | 0.0111 (12) | |
O3 | 0.2013 (10) | 0.0034 (7) | 0.4260 (3) | 0.0130 (12) | |
O4 | 0.2237 (11) | 0.5202 (7) | 0.4556 (3) | 0.0126 (13) | |
O5 | 0.2489 (11) | 0.4695 (6) | 0.2841 (3) | 0.0117 (12) | |
O6 | 0.2772 (10) | 0.0109 (7) | 0.1297 (4) | 0.0126 (12) | |
O7 | 0.2995 (10) | 0.0217 (7) | 0.2992 (3) | 0.0146 (13) | |
O8 | 0.3482 (10) | 0.2500 (7) | 0.5450 (3) | 0.0130 (12) | |
O9 | 0.3680 (11) | 0.2095 (7) | 0.0458 (3) | 0.0128 (13) | |
O10 | 0.3790 (9) | 0.2340 (7) | 0.3772 (3) | 0.0113 (12) | |
O11 | 0.3843 (10) | 0.5159 (7) | 0.1066 (3) | 0.0134 (13) | |
O12 | 0.5088 (9) | 0.2213 (7) | 0.1688 (3) | 0.0115 (13) | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cd1 | 0.0100 (2) | 0.0129 (3) | 0.0104 (3) | −0.0005 (2) | −0.0002 (2) | 0.0010 (2) |
Cd2 | 0.0097 (2) | 0.0114 (3) | 0.0114 (3) | −0.0002 (2) | 0.0002 (2) | −0.0006 (2) |
Cd3 | 0.0107 (2) | 0.0103 (3) | 0.0139 (3) | −0.0001 (2) | −0.0008 (2) | −0.0001 (3) |
Cd4 | 0.0108 (2) | 0.0135 (3) | 0.0103 (3) | 0.0018 (2) | 0.0004 (2) | 0.0008 (2) |
Cd5 | 0.0124 (2) | 0.0096 (3) | 0.0105 (3) | −0.0012 (2) | 0.0008 (2) | 0.0005 (3) |
P1 | 0.0085 (8) | 0.0067 (10) | 0.0090 (10) | −0.0001 (7) | −0.0006 (7) | 0.0002 (9) |
P2 | 0.0078 (8) | 0.0085 (10) | 0.0089 (10) | 0.0015 (7) | 0.0008 (7) | 0.0013 (9) |
O1 | 0.008 (2) | 0.012 (3) | 0.016 (3) | 0.002 (3) | 0.000 (2) | −0.004 (3) |
O2 | 0.011 (2) | 0.007 (3) | 0.015 (3) | −0.003 (2) | 0.002 (2) | −0.003 (3) |
O3 | 0.015 (3) | 0.007 (3) | 0.016 (3) | −0.003 (2) | 0.006 (2) | 0.001 (3) |
O4 | 0.013 (3) | 0.012 (3) | 0.013 (3) | 0.000 (2) | −0.003 (2) | −0.002 (3) |
O5 | 0.016 (3) | 0.006 (3) | 0.013 (3) | −0.001 (2) | 0.001 (2) | 0.006 (2) |
O6 | 0.016 (3) | 0.007 (3) | 0.016 (3) | −0.003 (3) | −0.004 (2) | 0.000 (3) |
O7 | 0.017 (3) | 0.020 (4) | 0.007 (3) | 0.004 (3) | −0.001 (2) | −0.005 (3) |
O8 | 0.016 (3) | 0.012 (3) | 0.011 (3) | 0.001 (3) | 0.002 (2) | 0.001 (3) |
O9 | 0.013 (3) | 0.017 (4) | 0.008 (3) | 0.001 (2) | 0.000 (2) | 0.000 (3) |
O10 | 0.007 (2) | 0.010 (3) | 0.016 (3) | −0.004 (2) | −0.001 (2) | 0.004 (3) |
O11 | 0.011 (2) | 0.015 (3) | 0.015 (3) | −0.003 (2) | 0.001 (2) | −0.001 (3) |
O12 | 0.010 (3) | 0.011 (3) | 0.014 (3) | 0.000 (2) | −0.003 (2) | −0.004 (3) |
Geometric parameters (Å, º) top
Cd1—O8 | 2.245 (7) | Cd4—O2v | 2.196 (6) |
Cd1—O4i | 2.267 (6) | Cd4—O7vi | 2.305 (6) |
Cd1—O8i | 2.269 (6) | Cd4—O12 | 2.315 (6) |
Cd1—O3 | 2.312 (6) | Cd4—O10 | 2.434 (6) |
Cd1—O6ii | 2.412 (7) | Cd4—O6vi | 2.555 (6) |
Cd1—O10i | 2.540 (6) | Cd5—O4v | 2.240 (7) |
Cd2—O8i | 2.236 (6) | Cd5—O9vii | 2.247 (6) |
Cd2—O4 | 2.246 (6) | Cd5—O3vi | 2.334 (6) |
Cd2—O5 | 2.258 (6) | Cd5—O1viii | 2.364 (6) |
Cd2—O2iii | 2.306 (6) | Cd5—O9 | 2.405 (6) |
Cd2—O6iv | 2.319 (6) | Cd5—O12 | 2.432 (6) |
Cd2—O10 | 2.335 (6) | P1—O9 | 1.524 (6) |
Cd3—O5 | 2.202 (6) | P1—O6 | 1.543 (7) |
Cd3—O11 | 2.226 (6) | P1—O12 | 1.544 (6) |
Cd3—O2 | 2.300 (6) | P1—O1 | 1.553 (6) |
Cd3—O7iv | 2.327 (6) | P2—O11v | 1.523 (6) |
Cd3—O1 | 2.351 (6) | P2—O7 | 1.538 (7) |
Cd3—O3iv | 2.599 (6) | P2—O10 | 1.543 (7) |
Cd4—O5 | 2.184 (6) | P2—O3 | 1.562 (6) |
| | | |
O8—Cd1—O4i | 162.9 (2) | O3vi—Cd5—O1viii | 85.2 (2) |
O8—Cd1—O8i | 97.50 (11) | O4v—Cd5—O9 | 79.9 (2) |
O4i—Cd1—O8i | 86.8 (2) | O9vii—Cd5—O9 | 97.25 (17) |
O8—Cd1—O3 | 93.6 (2) | O3vi—Cd5—O9 | 105.6 (2) |
O4i—Cd1—O3 | 103.2 (2) | O1viii—Cd5—O9 | 150.6 (2) |
O8i—Cd1—O3 | 86.9 (2) | O4v—Cd5—O12 | 92.8 (2) |
O8—Cd1—O6ii | 80.2 (2) | O9vii—Cd5—O12 | 157.8 (2) |
O4i—Cd1—O6ii | 91.3 (2) | O3vi—Cd5—O12 | 98.4 (2) |
O8i—Cd1—O6ii | 165.0 (2) | O1viii—Cd5—O12 | 90.79 (19) |
O3—Cd1—O6ii | 108.0 (2) | O9—Cd5—O12 | 60.93 (19) |
O8—Cd1—O10i | 81.4 (2) | O9—P1—O6 | 108.6 (4) |
O4i—Cd1—O10i | 82.8 (2) | O9—P1—O12 | 106.2 (3) |
O8i—Cd1—O10i | 81.8 (2) | O6—P1—O12 | 108.3 (3) |
O3—Cd1—O10i | 166.9 (2) | O9—P1—O1 | 111.3 (4) |
O6ii—Cd1—O10i | 83.2 (2) | O6—P1—O1 | 110.2 (3) |
O8i—Cd2—O4 | 97.0 (2) | O12—P1—O1 | 112.2 (3) |
O8i—Cd2—O5 | 169.9 (2) | O11v—P2—O7 | 114.0 (4) |
O4—Cd2—O5 | 92.5 (2) | O11v—P2—O10 | 108.5 (3) |
O8i—Cd2—O2iii | 85.0 (2) | O7—P2—O10 | 109.0 (4) |
O4—Cd2—O2iii | 178.0 (2) | O11v—P2—O3 | 109.5 (4) |
O5—Cd2—O2iii | 85.6 (2) | O7—P2—O3 | 104.6 (4) |
O8i—Cd2—O6iv | 82.4 (2) | O10—P2—O3 | 111.3 (4) |
O4—Cd2—O6iv | 94.7 (2) | P1—O1—Cd3 | 120.4 (3) |
O5—Cd2—O6iv | 100.3 (2) | P1—O1—Cd5ix | 120.9 (3) |
O2iii—Cd2—O6iv | 85.5 (2) | Cd3—O1—Cd5ix | 99.2 (2) |
O8i—Cd2—O10 | 98.1 (2) | Cd4vi—O2—Cd3 | 124.7 (3) |
O4—Cd2—O10 | 88.1 (2) | Cd4vi—O2—Cd2iv | 101.1 (2) |
O5—Cd2—O10 | 78.7 (2) | Cd3—O2—Cd2iv | 111.7 (2) |
O2iii—Cd2—O10 | 91.7 (2) | P2—O3—Cd1 | 128.3 (4) |
O6iv—Cd2—O10 | 177.1 (2) | P2—O3—Cd5v | 111.1 (3) |
O5—Cd3—O11 | 102.3 (2) | Cd1—O3—Cd5v | 113.6 (3) |
O5—Cd3—O2 | 81.4 (2) | P2—O3—Cd3iii | 88.7 (3) |
O11—Cd3—O2 | 89.5 (2) | Cd1—O3—Cd3iii | 113.0 (2) |
O5—Cd3—O7iv | 106.1 (2) | Cd5v—O3—Cd3iii | 93.3 (2) |
O11—Cd3—O7iv | 150.1 (2) | Cd5vi—O4—Cd2 | 118.2 (3) |
O2—Cd3—O7iv | 85.6 (2) | Cd5vi—O4—Cd1x | 120.0 (3) |
O5—Cd3—O1 | 98.6 (2) | Cd2—O4—Cd1x | 99.3 (3) |
O11—Cd3—O1 | 86.4 (2) | Cd4—O5—Cd3 | 110.2 (3) |
O2—Cd3—O1 | 175.8 (2) | Cd4—O5—Cd2 | 106.7 (2) |
O7iv—Cd3—O1 | 98.4 (2) | Cd3—O5—Cd2 | 120.2 (3) |
O5—Cd3—O3iv | 164.7 (2) | P1—O6—Cd2iii | 128.6 (3) |
O11—Cd3—O3iv | 92.9 (2) | P1—O6—Cd1xi | 109.3 (3) |
O2—Cd3—O3iv | 101.2 (2) | Cd2iii—O6—Cd1xi | 94.1 (2) |
O7iv—Cd3—O3iv | 59.42 (19) | P1—O6—Cd4v | 128.5 (3) |
O1—Cd3—O3iv | 79.8 (2) | Cd2iii—O6—Cd4v | 90.9 (2) |
O5—Cd4—O2v | 166.4 (2) | Cd1xi—O6—Cd4v | 97.2 (2) |
O5—Cd4—O7vi | 88.1 (2) | P2—O7—Cd4v | 129.9 (4) |
O2v—Cd4—O7vi | 97.3 (2) | P2—O7—Cd3iii | 99.9 (3) |
O5—Cd4—O12 | 102.9 (2) | Cd4v—O7—Cd3iii | 111.8 (3) |
O2v—Cd4—O12 | 90.1 (2) | Cd2x—O8—Cd1 | 101.2 (3) |
O7vi—Cd4—O12 | 83.8 (2) | Cd2x—O8—Cd1x | 115.6 (3) |
O5—Cd4—O10 | 78.0 (2) | Cd1—O8—Cd1x | 133.6 (3) |
O2v—Cd4—O10 | 93.3 (2) | P1—O9—Cd5xii | 149.7 (4) |
O7vi—Cd4—O10 | 159.4 (2) | P1—O9—Cd5 | 96.3 (3) |
O12—Cd4—O10 | 113.9 (2) | Cd5xii—O9—Cd5 | 113.8 (3) |
O5—Cd4—O6vi | 86.1 (2) | P2—O10—Cd2 | 124.6 (3) |
O2v—Cd4—O6vi | 82.4 (2) | P2—O10—Cd4 | 113.0 (3) |
O7vi—Cd4—O6vi | 81.5 (2) | Cd2—O10—Cd4 | 96.7 (2) |
O12—Cd4—O6vi | 162.5 (2) | P2—O10—Cd1x | 128.6 (3) |
O10—Cd4—O6vi | 82.4 (2) | Cd2—O10—Cd1x | 89.6 (2) |
O4v—Cd5—O9vii | 87.0 (2) | Cd4—O10—Cd1x | 97.1 (2) |
O4v—Cd5—O3vi | 168.8 (2) | P2vi—O11—Cd3 | 127.1 (4) |
O9vii—Cd5—O3vi | 82.7 (2) | P1—O12—Cd4 | 136.4 (3) |
O4v—Cd5—O1viii | 94.6 (2) | P1—O12—Cd5 | 94.7 (3) |
O9vii—Cd5—O1viii | 111.4 (2) | Cd4—O12—Cd5 | 121.2 (2) |
Symmetry codes: (i) x−1/2, −y+1/2, −z+1; (ii) −x+1/2, −y, z+1/2; (iii) −x, y−1/2, −z+1/2; (iv) −x, y+1/2, −z+1/2; (v) −x+1, y−1/2, −z+1/2; (vi) −x+1, y+1/2, −z+1/2; (vii) x+1/2, −y+1/2, −z; (viii) x+1, y, z; (ix) x−1, y, z; (x) x+1/2, −y+1/2, −z+1; (xi) −x+1/2, −y, z−1/2; (xii) x−1/2, −y+1/2, −z. |
Comparison of bond lengths (Å) in the
isotypic M5(XO4)2(OH)4 structures (M = Cd, Mn, Co;
X = P, As, V) after standardization, and parameters of structural
comparison with Cd5(PO4)2(OH)4 as the reference structure. top | Cd5(PO4)2(OH)4 | Mn5(AsO4)2(OH)4a | Mn5(PO4)2(OH)4b | Co5(PO4)2(OH)4c | Cd5(VO4)2(OH)4d |
M1—O8 | 2.245 (7) | 2.19 | 2.156 | 2.063 | 2.295 (4) |
M1—O4i | 2.267 (6) | 2.25 | 2.193 | 2.132 | 2.317 (4) |
M1—O8i | 2.269 (6) | 2.17 | 2.157 | 2.050 | 2.271 (4) |
M1—O3 | 2.312 (6) | 2.20 | 2.214 | 2.207 | 2.287 (3) |
M1—O6ii | 2.412 (7) | 2.31 | 2.299 | 2.162 | 2.378 (4) |
M1—O10i | 2.540 (6) | 2.35 | 2.407 | 2.250 | 2.408 (3) |
M2—O8i | 2.236 (6) | 2.19 | 2.153 | 2.106 | 2.244 (4) |
M2—O4 | 2.246 (6) | 2.13 | 2.131 | 2.047 | 2.2469 (4) |
M2—O5 | 2.258 (6) | 2.19 | 2.166 | 2.107 | 2.265 (4) |
M2—O2iii | 2.306 (6) | 2.18 | 2.181 | 2.061 | 2.293 (4) |
M2—O6iv | 2.319 (6) | 2.19 | 2.229 | 2.171 | 2.321 (3) |
M2—O10 | 2.335 (6) | 2.25 | 2.244 | 2.152 | 2.329 (3) |
M3—O5 | 2.202 (6) | 2.07 | 2.076 | 1.998 | 2.193 (3) |
M3—O11 | 2.226 (6) | 2.06 | 2.076 | 1.983 | 2.212 (3) |
M3—O2 | 2.300 (6) | 2.26 | 2.225 | 2.232 | 2.302 (4) |
M3—O7iv | 2.327 (6) | 2.13 | 2.179 | 2.085 | 2.268 (4) |
M3—O1 | 2.351 (6) | 2.31 | 2.293 | 2.194 | 2.325 (3) |
M3—O3iv | 2.599 (6) | 2.69 | 2.583 | 2.410 | 2.849 (4) |
M4—O5 | 2.184 (6) | 2.15 | 2.107 | 2.029 | 2.241 (4) |
M4—O2v | 2.196 (6) | 2.14 | 2.116 | 2.031 | 2.252 (3) |
M4—O7vi | 2.305 (6) | 2.18 | 2.173 | 2.078 | 2.282 (3) |
M4—O12 | 2.315 (6) | 2.22 | 2.210 | 2.170 | 2.302 (3) |
M4—O10 | 2.434 (6) | 2.29 | 2.328 | 2.194 | 2.365 (4) |
M4—O6vi | 2.555 (6) | 2.36 | 2.453 | 2.340 | 2.413 (4) |
M5—O4v | 2.240 (7) | 2.17 | 2.165 | 2.110 | 2.245 (4) |
M5—O9vii | 2.247 (6) | 2.09 | 2.098 | 2.029 | 2.256 (4) |
M5—O3vi | 2.334 (6) | 2.32 | 2.297 | 2.260 | 2.299 (4) |
M5—O1viii | 2.364 (6) | 2.19 | 2.233 | 2.092 | 2.287 (3) |
M5—O9 | 2.405 (6) | 2.19 | 2.259 | 2.114 | 2.381 (4) |
M5—O12 | 2.432 (6) | 2.43 | 2.384 | 2.281 | 2.642 (4) |
X1—O9 | 1.524 (6) | 1.72 | 1.547 | 1.537 | 1.698 (3) |
X1—O6 | 1.543 (7) | 1.72 | 1.554 | 1.547 | 1.741 (4) |
X1—O12 | 1.544 (6) | 1.65 | 1.528 | 1.545 | 1.695 (4) |
X1—O1 | 1.553 (6) | 1.68 | 1.539 | 1.552 | 1.749 (3) |
X2—O11v | 1.523 (6) | 1.65 | 1.527 | 1.519 | 1.688 (3) |
X2—O7 | 1.538 (7) | 1.67 | 1.540 | 1.546 | 1.721 (3) |
X2—O10 | 1.543 (7) | 1.67 | 1.544 | 1.545 | 1.731 (4) |
X2—O3 | 1.562 (6) | 1.68 | 1.542 | 1.555 | 1.733 (4) |
| | | | | |
S | | 0.0118 | 0.0199 | 0.0394 | 0.0106 |
dmax | | 0.3033 | 0.1232 | 0.2613 | 0.2351 |
dav | | 0.1378 | 0.0598 | 0.1123 | 0.1264 |
Δ | | 0.044 | 0.013 | 0.026 | 0.100 |
quotient X:M of ionic radii | 0.178 | 0.404 | 0.205 | 0.228 | 0.374 |
Notes:
(a) Lattice parameter after standardization: a = 5.75 (1),
b = 9.31 (2),
c = 18.29 (2) Å, V = 979.1 Å3.
(b) Lattice parameters after standardization: a = 5.6923 (6),
b
= 9.110 (1),
c = 18.032 (4) Å, V = 935.1 Å3.
(c) Lattice parameters after standardization: a = 5.5154 (4),
b
= 8.903 (2),
c = 17.397 (2) Å, V = 854.3 Å3.
(d) Lattice parameters after standardization: a = 6.0133 (12),
b
=
9.5411 (19) Å, c = 19.011 (4) Å, V = 1090.7 (4) Å3.
Symmetry codes: (i) x - 1/2, -y + 1/2, -z + 1; (ii)
-x + 1/2,
-y,
z + 1/2;
(iii) -x, y - 1/2, -z + 1/2; (iv) -x, y +
1/2,
-z + 1/2;
(v)
-x + 1,
y - 1/2,
-z + 1/2;
(vi) -x + 1, y + 1/2, -z + 1/2; (vii) x + 1/2,
-y + 1/2,
-z;
(viii)
x + 1,
y, z. |