Buy article online - an online subscription or single-article purchase is required to access this article.
Three caesium-bearing borophosphates, Cs[BP2O6(OH)2] (I), Cs0.51Mn1.17(H2O)2[BP2O8]·0.45H2O (II) and CsMn[BP2O8(OH)] (III), were synthesized by a hydrothermal method at 473–523 K. Their crystal structures have been studied by means of single-crystal X-ray diffraction; all three structures comprise borophosphate chain anions with a B:P ratio of 1:2. The unique construction of (I) is based on four-membered-ring chains running parallel to the [010] direction. These protonated borophosphate chains are linked via hydrogen-bond interactions to form a 3D framework with caesium cations incorporated. (II) is the first Cs and Mn2+,Mn3+ member of a known family characterized by [BP2O8]∞ helical chains running along [001]. These chains are connected through MnO4(H2O)2 octahedra to form a 3D framework. The caesium cations are disordered over two independent positions in the channels, which they occupy together with water molecules. An additional MnO2(H2O)3 bipyramid statistically shares a common edge and two corners with three main Mn octahedra to form tetrameric clusters. The topological relation between the chain anionic fragments of (I) and (II) as well as the structural relation between (I) and previously studied boro- and berillophosphates are discussed. Compound (III) presents the first Mn member of the AIMIII[BP2O8(OH)] family and is characterized by a 3D framework built by open-branched borophosphate chains and MnO5 semi-octahedra sharing vertices. The measurements of thermodynamic properties, i.e. magnetization M and specific heat Cp, to 2 K and 30 T, provide evidence that (II) orders antiferromagnetically at the Néel temperature TN = 4.6 K and exhibits a plateau-like feature under the action of an external magnetic field accompanied by a pronounced magnetocaloric effect.
Supporting information
CCDC references: 1958266; 1958267; 1958268
For all structures, data collection: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01); cell refinement: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01); data reduction: CrysAlis PRO, Agilent Technologies, Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) (compiled Aug 13 2014,18:06:01); program(s) used to solve structure: SHELXS2014/7 (Sheldrick, 2014); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2014); molecular graphics: DIMOND (Brandenburg, 2006).
Caesium Borodiphosphate Dihydroxide (I)
top
Crystal data top
CsBP2O6·2(OH) | F(000) = 1248 |
Mr = 335.68 | Dx = 3.058 Mg m−3 |
Monoclinic, I2/a | Mo Kα radiation, λ = 0.71073 Å |
a = 13.4002 (3) Å | Cell parameters from 4596 reflections |
b = 7.4869 (2) Å | θ = 3.0–31.5° |
c = 14.5329 (3) Å | µ = 5.52 mm−1 |
β = 90.059 (2)° | T = 293 K |
V = 1458.03 (6) Å3 | Column, colourless |
Z = 8 | 0.15 × 0.04 × 0.03 mm |
Data collection top
Xcalibur, Sapphire3 diffractometer | 2131 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 1860 reflections with I > 2σ(I) |
Detector resolution: 16.0630 pixels mm-1 | Rint = 0.057 |
ω scans | θmax = 30.0°, θmin = 2.8° |
Absorption correction: gaussian CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | h = −18→18 |
Tmin = 0.623, Tmax = 0.849 | k = −10→10 |
13818 measured reflections | l = −20→20 |
Refinement top
Refinement on F2 | Primary atom site location: structure-invariant direct methods |
Least-squares matrix: full | Secondary atom site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.034 | Hydrogen site location: difference Fourier map |
wR(F2) = 0.068 | All H-atom parameters refined |
S = 1.13 | w = 1/[σ2(Fo2) + (0.0236P)2 + 1.5157P] where P = (Fo2 + 2Fc2)/3 |
2131 reflections | (Δ/σ)max = 0.001 |
121 parameters | Δρmax = 0.51 e Å−3 |
3 restraints | Δρmin = −1.23 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) |
Cs | 0.00148 (2) | 0.78611 (3) | 0.38132 (2) | 0.02416 (9) | |
P1 | 0.32305 (6) | 0.79767 (12) | 0.35589 (6) | 0.01000 (17) | |
P2 | 0.15775 (7) | 0.27215 (12) | 0.36445 (6) | 0.01084 (18) | |
O1 | 0.33561 (18) | 0.6462 (3) | 0.28353 (16) | 0.0121 (5) | |
O2 | 0.24808 (18) | 0.3909 (3) | 0.34164 (16) | 0.0140 (5) | |
O3 | 0.35369 (18) | 0.3753 (3) | 0.20954 (17) | 0.0144 (5) | |
O4 | 0.42075 (18) | 0.8173 (3) | 0.40622 (17) | 0.0150 (5) | |
O5 | 0.30675 (18) | 0.9732 (3) | 0.29941 (16) | 0.0128 (5) | |
O6 | 0.23446 (19) | 0.7626 (3) | 0.41701 (17) | 0.0163 (5) | |
O7 | 0.0611 (2) | 0.3812 (3) | 0.36044 (19) | 0.0195 (6) | |
O8 | 0.1710 (2) | 0.1918 (4) | 0.45877 (18) | 0.0227 (6) | |
B | 0.2801 (3) | 0.4862 (5) | 0.2582 (3) | 0.0105 (7) | |
H1 | 0.260 (7) | 0.760 (9) | 0.476 (3) | 0.03 (3)* | 0.5 |
H2 | 0.008 (3) | 0.314 (8) | 0.382 (4) | 0.09 (3)* | |
H3 | 0.236 (3) | 0.199 (11) | 0.478 (8) | 0.04 (3)* | 0.5 |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cs | 0.02269 (14) | 0.02400 (15) | 0.02581 (14) | 0.00433 (10) | 0.00152 (10) | 0.00039 (10) |
P1 | 0.0092 (4) | 0.0115 (4) | 0.0093 (4) | 0.0001 (3) | −0.0013 (3) | −0.0016 (3) |
P2 | 0.0101 (4) | 0.0110 (4) | 0.0114 (4) | −0.0013 (3) | 0.0009 (3) | −0.0014 (3) |
O1 | 0.0114 (12) | 0.0087 (11) | 0.0161 (12) | −0.0027 (9) | 0.0014 (10) | −0.0039 (9) |
O2 | 0.0138 (12) | 0.0144 (12) | 0.0138 (12) | −0.0053 (9) | −0.0014 (10) | 0.0022 (9) |
O3 | 0.0117 (12) | 0.0125 (12) | 0.0190 (13) | 0.0013 (9) | 0.0005 (10) | −0.0062 (10) |
O4 | 0.0108 (12) | 0.0171 (13) | 0.0172 (13) | 0.0004 (9) | −0.0059 (10) | −0.0042 (9) |
O5 | 0.0129 (12) | 0.0092 (11) | 0.0163 (12) | −0.0014 (9) | −0.0046 (10) | 0.0012 (9) |
O6 | 0.0135 (13) | 0.0247 (14) | 0.0105 (11) | −0.0013 (10) | 0.0023 (10) | −0.0008 (10) |
O7 | 0.0132 (13) | 0.0131 (13) | 0.0323 (15) | 0.0023 (10) | 0.0065 (12) | −0.0025 (11) |
O8 | 0.0239 (15) | 0.0301 (16) | 0.0140 (13) | −0.0067 (12) | −0.0004 (12) | 0.0067 (11) |
B | 0.0104 (17) | 0.0098 (17) | 0.0113 (17) | 0.0003 (14) | −0.0007 (15) | −0.0006 (13) |
Geometric parameters (Å, º) top
Cs—O7 | 3.150 (3) | P2—Csix | 4.1599 (9) |
Cs—O6 | 3.169 (3) | P2—Csx | 4.2057 (9) |
Cs—O4i | 3.181 (2) | O1—B | 1.458 (4) |
Cs—O4ii | 3.266 (2) | O1—Csiii | 3.282 (2) |
Cs—O1iii | 3.282 (2) | O2—B | 1.471 (4) |
Cs—O8iv | 3.283 (3) | O2—Csxi | 3.690 (2) |
Cs—O5i | 3.386 (2) | O3—B | 1.471 (4) |
Cs—O3v | 3.407 (2) | O3—P2viii | 1.549 (2) |
Cs—O3iii | 3.456 (3) | O3—Csxi | 3.406 (2) |
Cs—O7vi | 3.681 (3) | O3—Csiii | 3.456 (2) |
Cs—O2v | 3.690 (2) | O4—Csvii | 3.181 (2) |
Cs—P1i | 3.9449 (9) | O4—Csii | 3.266 (2) |
P1—O4 | 1.506 (2) | O5—Biii | 1.465 (4) |
P1—O6 | 1.506 (3) | O5—Csvii | 3.386 (2) |
P1—O1 | 1.556 (2) | O6—H1 | 0.917 (10) |
P1—O5 | 1.564 (2) | O7—Csix | 3.681 (3) |
P1—Csvii | 3.9449 (9) | O7—H2 | 0.923 (10) |
P1—Csiii | 4.2217 (9) | O8—Csiv | 3.283 (3) |
P2—O8 | 1.507 (3) | O8—H3 | 0.919 (10) |
P2—O7 | 1.532 (3) | B—O5iii | 1.465 (4) |
P2—O2 | 1.538 (3) | B—Csiii | 3.949 (4) |
P2—O3viii | 1.549 (2) | | |
| | | |
O7—Cs—O6 | 73.28 (7) | O6—P1—O1 | 110.95 (14) |
O7—Cs—O4i | 174.69 (7) | O4—P1—O5 | 107.08 (14) |
O6—Cs—O4i | 111.61 (6) | O6—P1—O5 | 110.24 (15) |
O7—Cs—O4ii | 94.54 (7) | O1—P1—O5 | 105.82 (14) |
O6—Cs—O4ii | 62.35 (6) | O4—P1—Csvii | 49.53 (10) |
O4i—Cs—O4ii | 86.21 (6) | O6—P1—Csvii | 124.08 (10) |
O7—Cs—O1iii | 84.78 (6) | O1—P1—Csvii | 124.96 (10) |
O6—Cs—O1iii | 58.14 (6) | O5—P1—Csvii | 57.99 (9) |
O4i—Cs—O1iii | 99.53 (6) | O4—P1—Csiii | 85.79 (10) |
O4ii—Cs—O1iii | 117.85 (6) | O6—P1—Csiii | 153.57 (10) |
O7—Cs—O8iv | 107.19 (7) | O1—P1—Csiii | 43.86 (9) |
O6—Cs—O8iv | 125.51 (7) | O5—P1—Csiii | 76.93 (10) |
O4i—Cs—O8iv | 68.46 (7) | Csvii—P1—Csiii | 81.711 (17) |
O4ii—Cs—O8iv | 63.34 (7) | O8—P2—O7 | 110.24 (17) |
O1iii—Cs—O8iv | 167.98 (7) | O8—P2—O2 | 109.56 (14) |
O7—Cs—O5i | 132.37 (6) | O7—P2—O2 | 110.41 (15) |
O6—Cs—O5i | 147.74 (6) | O8—P2—O3viii | 111.01 (15) |
O4i—Cs—O5i | 44.04 (6) | O7—P2—O3viii | 105.70 (14) |
O4ii—Cs—O5i | 122.63 (6) | O2—P2—O3viii | 109.86 (14) |
O1iii—Cs—O5i | 100.03 (6) | O8—P2—Csix | 148.28 (11) |
O8iv—Cs—O5i | 71.30 (6) | O7—P2—Csix | 61.39 (11) |
O7—Cs—O3v | 74.66 (6) | O2—P2—Csix | 101.74 (9) |
O6—Cs—O3v | 132.23 (6) | O3viii—P2—Csix | 51.05 (9) |
O4i—Cs—O3v | 102.53 (6) | O8—P2—Csx | 70.11 (11) |
O4ii—Cs—O3v | 154.54 (6) | O7—P2—Csx | 92.45 (10) |
O1iii—Cs—O3v | 84.63 (6) | O2—P2—Csx | 154.77 (10) |
O8iv—Cs—O3v | 97.33 (6) | O3viii—P2—Csx | 51.30 (10) |
O5i—Cs—O3v | 58.94 (6) | Csix—P2—Csx | 79.445 (16) |
O7—Cs—O3iii | 121.77 (6) | B—O1—P1 | 135.6 (2) |
O6—Cs—O3iii | 63.24 (6) | B—O1—Csiii | 106.39 (19) |
O4i—Cs—O3iii | 63.25 (6) | P1—O1—Csiii | 116.97 (11) |
O4ii—Cs—O3iii | 97.47 (6) | B—O2—P2 | 133.5 (2) |
O1iii—Cs—O3iii | 39.97 (6) | B—O2—Csxi | 91.95 (18) |
O8iv—Cs—O3iii | 129.02 (6) | P2—O2—Csxi | 118.87 (12) |
O5i—Cs—O3iii | 84.73 (6) | B—O3—P2viii | 132.1 (2) |
O3v—Cs—O3iii | 107.85 (4) | B—O3—Csxi | 103.75 (18) |
O7—Cs—O7vi | 98.74 (6) | P2viii—O3—Csxi | 108.24 (11) |
O6—Cs—O7vi | 112.99 (6) | B—O3—Csiii | 98.43 (18) |
O4i—Cs—O7vi | 81.42 (6) | P2viii—O3—Csiii | 108.23 (12) |
O4ii—Cs—O7vi | 163.88 (6) | Csxi—O3—Csiii | 102.35 (6) |
O1iii—Cs—O7vi | 54.87 (6) | P1—O4—Csvii | 109.35 (12) |
O8iv—Cs—O7vi | 120.40 (6) | P1—O4—Csii | 136.76 (14) |
O5i—Cs—O7vi | 52.17 (6) | Csvii—O4—Csii | 93.79 (6) |
O3v—Cs—O7vi | 40.30 (6) | Biii—O5—P1 | 125.8 (2) |
O3iii—Cs—O7vi | 67.72 (6) | Biii—O5—Csvii | 134.57 (19) |
O7—Cs—O2v | 82.70 (6) | P1—O5—Csvii | 98.94 (10) |
O6—Cs—O2v | 155.77 (6) | P1—O6—Cs | 132.11 (13) |
O4i—Cs—O2v | 92.29 (6) | P1—O6—H1 | 105 (6) |
O4ii—Cs—O2v | 117.78 (6) | Cs—O6—H1 | 121 (7) |
O1iii—Cs—O2v | 123.64 (5) | P2—O7—Cs | 136.40 (14) |
O8iv—Cs—O2v | 58.70 (6) | P2—O7—Csix | 97.18 (12) |
O5i—Cs—O2v | 55.08 (5) | Cs—O7—Csix | 102.74 (7) |
O3v—Cs—O2v | 39.09 (5) | P2—O7—H2 | 110 (4) |
O3iii—Cs—O2v | 136.13 (5) | Cs—O7—H2 | 107 (4) |
O7vi—Cs—O2v | 73.23 (6) | Csix—O7—H2 | 93 (4) |
O7—Cs—P1i | 154.84 (5) | P2—O8—Csiv | 122.79 (15) |
O6—Cs—P1i | 131.00 (5) | P2—O8—H3 | 111 (7) |
O4i—Cs—P1i | 21.11 (4) | Csiv—O8—H3 | 117 (7) |
O4ii—Cs—P1i | 102.99 (5) | O1—B—O5iii | 112.3 (3) |
O1iii—Cs—P1i | 102.31 (4) | O1—B—O3 | 104.1 (3) |
O8iv—Cs—P1i | 66.40 (5) | O5iii—B—O3 | 112.0 (3) |
O5i—Cs—P1i | 23.06 (4) | O1—B—O2 | 109.8 (3) |
O3v—Cs—P1i | 81.94 (4) | O5iii—B—O2 | 109.9 (3) |
O3iii—Cs—P1i | 74.06 (4) | O3—B—O2 | 108.6 (3) |
O7vi—Cs—P1i | 67.68 (4) | O1—B—Csiii | 52.88 (16) |
O2v—Cs—P1i | 73.23 (4) | O5iii—B—Csiii | 101.88 (19) |
O4—P1—O6 | 114.56 (15) | O3—B—Csiii | 59.95 (16) |
O4—P1—O1 | 107.75 (14) | O2—B—Csiii | 148.1 (2) |
Symmetry codes: (i) x−1/2, −y+2, z; (ii) −x+1/2, y, −z+1; (iii) −x+1/2, −y+3/2, −z+1/2; (iv) −x, −y+1, −z+1; (v) x−1/2, −y+1, z; (vi) −x, y+1/2, −z+1/2; (vii) x+1/2, −y+2, z; (viii) −x+1/2, −y+1/2, −z+1/2; (ix) −x, y−1/2, −z+1/2; (x) x, y−1, z; (xi) x+1/2, −y+1, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O6—H1···O6ii | 0.92 (1) | 1.56 (3) | 2.447 (5) | 161 (10) |
O7—H2···O4v | 0.92 (1) | 1.57 (2) | 2.489 (4) | 172 (7) |
O8—H3···O8ii | 0.92 (1) | 1.55 (4) | 2.433 (6) | 160 (11) |
Symmetry codes: (ii) −x+1/2, y, −z+1; (v) x−1/2, −y+1, z. |
Caesium Diaquamanganese (II,III) Borodiphosphate Hydrate (II)
top
Crystal data top
Cs0.51Mn1.17·2(H2O)·BP2O8·0.45(H2O) | Dx = 2.956 Mg m−3 |
Mr = 380.66 | Mo Kα radiation, λ = 0.71073 Å |
Hexagonal, P6122 | Cell parameters from 3809 reflections |
a = 9.6292 (3) Å | θ = 3.5–23.8° |
c = 15.8051 (5) Å | µ = 4.41 mm−1 |
V = 1269.14 (9) Å3 | T = 293 K |
Z = 6 | Hexagonal bipyramide, light blue |
F(000) = 1081 | 0.07 × 0.05 × 0.03 mm |
Data collection top
Xcalibur, Sapphire3 diffractometer | 1242 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 1162 reflections with I > 2σ(I) |
Detector resolution: 16.0630 pixels mm-1 | Rint = 0.109 |
ω scans | θmax = 30.0°, θmin = 2.8° |
Absorption correction: gaussian CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | h = −13→13 |
Tmin = 0.746, Tmax = 0.878 | k = −13→13 |
21747 measured reflections | l = −21→21 |
Refinement top
Refinement on F2 | Secondary atom site location: difference Fourier map |
Least-squares matrix: full | Hydrogen site location: difference Fourier map |
R[F2 > 2σ(F2)] = 0.061 | All H-atom parameters refined |
wR(F2) = 0.099 | w = 1/[σ2(Fo2) + (0.0164P)2 + 4.9684P] where P = (Fo2 + 2Fc2)/3 |
S = 1.26 | (Δ/σ)max < 0.001 |
1242 reflections | Δρmax = 0.64 e Å−3 |
98 parameters | Δρmin = −0.52 e Å−3 |
2 restraints | Absolute structure: Flack x determined using 345 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). |
Primary atom site location: structure-invariant direct methods | Absolute structure parameter: 0.04 (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) |
Cs1 | 0.1722 (19) | 0.0685 (13) | 0.0685 (7) | 0.061 (9) | 0.166 |
Cs2 | 0.155 (4) | 0.029 (3) | 0.0309 (12) | 0.061 (9) | 0.092 |
Mn1 | 0.55041 (8) | 0.10083 (16) | 0.2500 | 0.0144 (3) | |
P1 | 0.38237 (19) | 0.16529 (18) | 0.41496 (10) | 0.0103 (3) | |
B1 | 0.2995 (10) | 0.1498 (5) | 0.5833 | 0.0076 (16) | |
O1 | 0.4098 (5) | 0.1786 (5) | 0.5125 (2) | 0.0136 (9) | |
O2 | 0.2102 (5) | 0.0204 (5) | 0.3992 (3) | 0.0140 (10) | |
O3 | 0.5092 (6) | 0.1354 (6) | 0.3778 (3) | 0.0205 (11) | |
O4 | 0.3809 (7) | 0.3098 (6) | 0.3803 (3) | 0.0204 (11) | |
O5 | 0.4871 (8) | 0.2956 (7) | 0.2154 (4) | 0.0361 (15) | |
Mn2 | 0.3670 (19) | 0.044 (2) | 0.0745 (11) | 0.040 (6) | 0.083 (5) |
O6 | 0.240 (4) | 0.120 (2) | 0.0833 | 0.068 (13)* | 0.45 (4) |
H1 | 0.541 (10) | 0.351 (10) | 0.173 (4) | 0.05 (3)* | |
H2 | 0.501 (11) | 0.358 (8) | 0.256 (4) | 0.04 (3)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cs1 | 0.038 (4) | 0.071 (13) | 0.083 (18) | 0.034 (6) | 0.028 (10) | 0.059 (15) |
Cs2 | 0.038 (4) | 0.071 (13) | 0.083 (18) | 0.034 (6) | 0.028 (10) | 0.059 (15) |
Mn1 | 0.0157 (5) | 0.0135 (7) | 0.0131 (6) | 0.0067 (3) | 0.0067 (5) | 0.000 |
P1 | 0.0105 (7) | 0.0109 (7) | 0.0080 (6) | 0.0042 (6) | 0.0018 (6) | −0.0008 (6) |
B1 | 0.007 (4) | 0.006 (3) | 0.010 (4) | 0.0034 (19) | 0.000 | −0.004 (3) |
O1 | 0.010 (2) | 0.014 (2) | 0.0112 (19) | 0.0017 (18) | 0.0016 (16) | −0.0016 (16) |
O2 | 0.012 (2) | 0.016 (2) | 0.012 (2) | 0.006 (2) | 0.0008 (17) | 0.0001 (17) |
O3 | 0.016 (3) | 0.030 (3) | 0.014 (2) | 0.011 (2) | 0.0009 (19) | −0.006 (2) |
O4 | 0.028 (3) | 0.014 (2) | 0.017 (2) | 0.009 (2) | −0.001 (2) | 0.0010 (19) |
O5 | 0.046 (4) | 0.025 (3) | 0.038 (3) | 0.018 (3) | 0.017 (3) | 0.002 (3) |
Mn2 | 0.027 (9) | 0.053 (12) | 0.037 (10) | 0.018 (8) | 0.009 (8) | 0.021 (8) |
Geometric parameters (Å, º) top
Cs1—Cs1i | 0.58 (2) | P1—O1 | 1.559 (4) |
Cs1—O6 | 0.64 (3) | P1—O2 | 1.563 (5) |
Cs1—Cs2 | 0.68 (2) | P1—Cs2vi | 3.79 (2) |
Cs1—Cs2i | 1.24 (3) | P1—Cs1vi | 3.869 (10) |
Cs1—Cs2ii | 1.77 (3) | P1—Cs2xi | 3.87 (3) |
Cs1—Mn2 | 2.00 (2) | P1—Cs1iii | 3.932 (11) |
Cs1—Mn2i | 2.25 (2) | P1—Cs1xi | 4.083 (14) |
Cs1—Cs2iii | 2.33 (2) | P1—Cs2iii | 4.205 (18) |
Cs1—Cs1ii | 2.45 (2) | B1—O2iii | 1.465 (7) |
Cs1—O6iv | 2.90 (2) | B1—O2xii | 1.465 (7) |
Cs1—Cs1iii | 3.005 (8) | B1—O1xiii | 1.471 (7) |
Cs1—Cs1iv | 3.005 (8) | B1—O1 | 1.471 (7) |
Cs1—Mn2ii | 3.16 (2) | B1—Cs2xiv | 3.91 (3) |
Cs1—O2v | 3.162 (16) | B1—Cs2xv | 3.91 (3) |
Cs1—O4vi | 3.186 (13) | B1—Cs1xiv | 3.944 (18) |
Cs1—O5i | 3.231 (18) | B1—Cs1xv | 3.944 (18) |
Cs1—O2vi | 3.241 (11) | O2—B1iv | 1.465 (7) |
Cs1—O4iv | 3.257 (11) | O2—Cs2xi | 3.00 (3) |
Cs1—O5iv | 3.280 (13) | O2—Cs2vi | 3.05 (2) |
Cs1—O2vii | 3.318 (16) | O2—Cs1xi | 3.162 (16) |
Cs1—O2iv | 3.378 (14) | O2—Cs1vi | 3.241 (11) |
Cs1—O6iii | 3.470 (16) | O2—Cs1vii | 3.318 (16) |
Cs1—Cs1vi | 3.55 (2) | O2—Cs1iii | 3.378 (14) |
Cs1—O5 | 3.568 (13) | O2—Cs2vii | 3.46 (3) |
Cs1—Cs2iv | 3.639 (19) | O2—Cs2iii | 3.682 (16) |
Cs2—Cs2ii | 1.09 (5) | O3—Mn2viii | 2.319 (17) |
Cs2—O6 | 1.19 (4) | O4—Mn1iii | 2.146 (5) |
Cs2—Cs1i | 1.24 (3) | O4—Mn2iii | 2.401 (16) |
Cs2—Cs1ii | 1.77 (3) | O4—Cs1vi | 3.186 (13) |
Cs2—Cs2i | 1.90 (5) | O4—Cs2vi | 3.19 (2) |
Cs2—Mn2 | 2.09 (3) | O4—Cs1iii | 3.257 (11) |
Cs2—O6iv | 2.23 (3) | O4—Cs2xi | 3.44 (3) |
Cs2—Cs1iv | 2.33 (2) | O4—Cs2iii | 3.60 (2) |
Cs2—Mn2ii | 2.65 (3) | O4—Cs1xi | 3.768 (12) |
Cs2—Mn2i | 2.71 (4) | O5—Mn2iii | 2.06 (2) |
Cs2—Cs2iv | 2.970 (13) | O5—Mn2i | 2.344 (17) |
Cs2—Cs2iii | 2.970 (13) | O5—Cs2i | 3.04 (3) |
Cs2—O2v | 3.00 (3) | O5—Cs2iii | 3.05 (2) |
Cs2—O5i | 3.04 (3) | O5—Cs1i | 3.231 (18) |
Cs2—O2vi | 3.05 (2) | O5—Cs1iii | 3.280 (13) |
Cs2—O5iv | 3.05 (2) | O5—Cs1vi | 3.671 (12) |
Cs2—O4vi | 3.19 (2) | O5—H1 | 0.848 (13) |
Cs2—O4v | 3.44 (3) | O5—H2 | 0.846 (13) |
Cs2—O2vii | 3.46 (3) | Mn2—O6 | 1.71 (3) |
Cs2—Mn2iv | 3.58 (3) | Mn2—O5iv | 2.06 (2) |
Cs2—O4iv | 3.60 (2) | Mn2—Cs1i | 2.25 (2) |
Cs2—Cs1iii | 3.639 (19) | Mn2—O3viii | 2.319 (17) |
Cs2—O2iv | 3.682 (16) | Mn2—O5i | 2.344 (17) |
Cs2—P1vi | 3.79 (2) | Mn2—O4iv | 2.401 (16) |
Mn1—O3viii | 2.117 (4) | Mn2—Mn2ii | 2.47 (4) |
Mn1—O3 | 2.117 (4) | Mn2—Cs2ii | 2.65 (3) |
Mn1—O4ix | 2.146 (5) | Mn2—Mn2i | 2.69 (4) |
Mn1—O4iv | 2.146 (5) | Mn2—Cs2i | 2.71 (4) |
Mn1—O5 | 2.309 (7) | O6—Cs1i | 0.64 (3) |
Mn1—O5viii | 2.309 (7) | O6—Cs2i | 1.19 (4) |
Mn1—Mn2viii | 3.186 (17) | O6—Mn2i | 1.71 (3) |
Mn1—Mn2 | 3.186 (17) | O6—Cs2iii | 2.23 (3) |
Mn1—Cs2x | 4.33 (2) | O6—Cs2ii | 2.23 (3) |
Mn1—Cs2i | 4.33 (2) | O6—Cs1ii | 2.90 (2) |
Mn1—Cs1x | 4.373 (15) | O6—Cs1iii | 2.90 (2) |
Mn1—Cs1i | 4.373 (15) | O6—Cs1vi | 3.470 (16) |
P1—O4 | 1.502 (5) | O6—Cs1iv | 3.470 (16) |
P1—O3 | 1.507 (5) | | |
| | | |
Cs1i—Cs1—O6 | 63 (2) | O5iv—Cs2—Mn2iv | 54.2 (5) |
Cs1i—Cs1—Cs2 | 164 (3) | O4vi—Cs2—Mn2iv | 123.8 (6) |
O6—Cs1—Cs2 | 129 (5) | O4v—Cs2—Mn2iv | 40.0 (4) |
Cs1i—Cs1—Cs2i | 8.4 (18) | O2vii—Cs2—Mn2iv | 108.9 (9) |
O6—Cs1—Cs2i | 70 (2) | Cs1—Cs2—O4iv | 55 (2) |
Cs2—Cs1—Cs2i | 160 (5) | Cs2ii—Cs2—O4iv | 128 (2) |
Cs1i—Cs1—Cs2ii | 163.1 (18) | O6—Cs2—O4iv | 53.8 (8) |
O6—Cs1—Cs2ii | 129 (3) | Cs1i—Cs2—O4iv | 61.0 (12) |
Cs2—Cs1—Cs2ii | 2 (2) | Cs1ii—Cs2—O4iv | 127.7 (12) |
Cs2i—Cs1—Cs2ii | 160 (3) | Cs2i—Cs2—O4iv | 62.1 (9) |
Cs1i—Cs1—Mn2 | 107.7 (13) | Mn2—Cs2—O4iv | 39.9 (6) |
O6—Cs1—Mn2 | 54.1 (16) | O6iv—Cs2—O4iv | 115.1 (11) |
Cs2—Cs1—Mn2 | 88 (3) | Cs1iv—Cs2—O4iv | 129.6 (9) |
Cs2i—Cs1—Mn2 | 110.5 (18) | Mn2ii—Cs2—O4iv | 92.4 (8) |
Cs2ii—Cs1—Mn2 | 89.0 (14) | Mn2i—Cs2—O4iv | 78.2 (7) |
Cs1i—Cs1—Mn2i | 58.2 (11) | Cs2iv—Cs2—O4iv | 134.1 (9) |
O6—Cs1—Mn2i | 28.0 (9) | Cs2iii—Cs2—O4iv | 62.2 (6) |
Cs2—Cs1—Mn2i | 126 (3) | O2v—Cs2—O4iv | 95.4 (5) |
Cs2i—Cs1—Mn2i | 66.5 (16) | O5i—Cs2—O4iv | 89.9 (7) |
Cs2ii—Cs1—Mn2i | 125.3 (10) | O2vi—Cs2—O4iv | 155.2 (9) |
Mn2—Cs1—Mn2i | 78.3 (11) | O5iv—Cs2—O4iv | 49.5 (4) |
Cs1i—Cs1—Cs2iii | 12.8 (14) | O4vi—Cs2—O4iv | 124.0 (10) |
O6—Cs1—Cs2iii | 73.0 (19) | O4v—Cs2—O4iv | 75.0 (4) |
Cs2—Cs1—Cs2iii | 158 (4) | O2vii—Cs2—O4iv | 105.0 (4) |
Cs2i—Cs1—Cs2iii | 4.4 (9) | Mn2iv—Cs2—O4iv | 98.5 (6) |
Cs2ii—Cs1—Cs2iii | 157 (2) | Cs1—Cs2—Cs1iii | 19 (3) |
Mn2—Cs1—Cs2iii | 111.0 (9) | Cs2ii—Cs2—Cs1iii | 160.1 (11) |
Mn2i—Cs1—Cs2iii | 70.8 (9) | O6—Cs2—Cs1iii | 43.8 (15) |
Cs1i—Cs1—Cs1ii | 162.5 (14) | Cs1i—Cs2—Cs1iii | 14.0 (12) |
O6—Cs1—Cs1ii | 130 (2) | Cs1ii—Cs2—Cs1iii | 159.1 (18) |
Cs2—Cs1—Cs1ii | 2 (3) | Cs2i—Cs2—Cs1iii | 7.2 (7) |
Cs2i—Cs1—Cs1ii | 158.9 (19) | Mn2—Cs2—Cs1iii | 89.6 (9) |
Cs2ii—Cs1—Cs1ii | 0.8 (11) | O6iv—Cs2—Cs1iii | 163.5 (13) |
Mn2—Cs1—Cs1ii | 89.7 (6) | Cs1iv—Cs2—Cs1iii | 155.0 (15) |
Mn2i—Cs1—Cs1ii | 125.9 (9) | Mn2ii—Cs2—Cs1iii | 150.9 (11) |
Cs2iii—Cs1—Cs1ii | 156.7 (9) | Mn2i—Cs2—Cs1iii | 57.4 (7) |
Cs1i—Cs1—O6iv | 171.0 (9) | Cs2iv—Cs2—Cs1iii | 151.5 (8) |
O6—Cs1—O6iv | 125 (3) | Cs2iii—Cs2—Cs1iii | 2.1 (6) |
Cs2—Cs1—O6iv | 8 (2) | O2v—Cs2—Cs1iii | 79.6 (6) |
Cs2i—Cs1—O6iv | 165 (2) | O5i—Cs2—Cs1iii | 118.6 (11) |
Cs2ii—Cs1—O6iv | 9.4 (11) | O2vi—Cs2—Cs1iii | 93.0 (7) |
Mn2—Cs1—O6iv | 81.0 (10) | O5iv—Cs2—Cs1iii | 111.9 (5) |
Mn2i—Cs1—O6iv | 127.5 (8) | O4vi—Cs2—Cs1iii | 91.2 (8) |
Cs2iii—Cs1—O6iv | 160.9 (12) | O4v—Cs2—Cs1iii | 104.0 (6) |
Cs1ii—Cs1—O6iv | 9.7 (7) | O2vii—Cs2—Cs1iii | 54.3 (4) |
Cs1i—Cs1—Cs1iii | 14.2 (12) | Mn2iv—Cs2—Cs1iii | 144.0 (9) |
O6—Cs1—Cs1iii | 74 (2) | O4iv—Cs2—Cs1iii | 62.7 (3) |
Cs2—Cs1—Cs1iii | 157 (4) | Cs1—Cs2—O2iv | 59 (2) |
Cs2i—Cs1—Cs1iii | 5.8 (18) | Cs2ii—Cs2—O2iv | 124 (3) |
Cs2ii—Cs1—Cs1iii | 156.2 (13) | O6—Cs2—O2iv | 74.6 (12) |
Mn2—Cs1—Cs1iii | 111.8 (6) | Cs1i—Cs2—O2iv | 59.9 (10) |
Mn2i—Cs1—Cs1iii | 72.3 (6) | Cs1ii—Cs2—O2iv | 122.6 (10) |
Cs2iii—Cs1—Cs1iii | 1.5 (10) | Cs2i—Cs2—O2iv | 55.8 (10) |
Cs1ii—Cs1—Cs1iii | 155.4 (4) | Mn2—Cs2—O2iv | 78.8 (7) |
O6iv—Cs1—Cs1iii | 159.4 (4) | O6iv—Cs2—O2iv | 115.8 (9) |
Cs1i—Cs1—Cs1iv | 159.5 (13) | Cs1iv—Cs2—O2iv | 121.1 (9) |
O6—Cs1—Cs1iv | 133 (2) | Mn2ii—Cs2—O2iv | 118.5 (8) |
Cs2—Cs1—Cs1iv | 5 (3) | Mn2i—Cs2—O2iv | 98.8 (7) |
Cs2i—Cs1—Cs1iv | 155.6 (19) | Cs2iv—Cs2—O2iv | 122.8 (9) |
Cs2ii—Cs1—Cs1iv | 4.1 (12) | Cs2iii—Cs2—O2iv | 52.2 (5) |
Mn2—Cs1—Cs1iv | 92.8 (6) | O2v—Cs2—O2iv | 57.5 (3) |
Mn2i—Cs1—Cs1iv | 127.8 (7) | O5i—Cs2—O2iv | 129.0 (8) |
Cs2iii—Cs1—Cs1iv | 153.4 (9) | O2vi—Cs2—O2iv | 129.3 (7) |
Cs1ii—Cs1—Cs1iv | 3.3 (3) | O5iv—Cs2—O2iv | 70.9 (4) |
O6iv—Cs1—Cs1iv | 12.2 (7) | O4vi—Cs2—O2iv | 141.9 (8) |
Cs1iii—Cs1—Cs1iv | 152.2 (2) | O4v—Cs2—O2iv | 55.8 (3) |
Cs1i—Cs1—Mn2ii | 156.4 (5) | O2vii—Cs2—O2iv | 69.6 (4) |
O6—Cs1—Mn2ii | 93 (2) | Mn2iv—Cs2—O2iv | 94.3 (6) |
Cs2—Cs1—Mn2ii | 38 (3) | O4iv—Cs2—O2iv | 39.2 (2) |
Cs2i—Cs1—Mn2ii | 162 (2) | Cs1iii—Cs2—O2iv | 51.2 (3) |
Cs2ii—Cs1—Mn2ii | 38.7 (11) | Cs1—Cs2—P1vi | 91 (2) |
Mn2—Cs1—Mn2ii | 51.4 (8) | Cs2ii—Cs2—P1vi | 85.9 (19) |
Mn2i—Cs1—Mn2ii | 102.5 (7) | O6—Cs2—P1vi | 88.2 (12) |
Cs2iii—Cs1—Mn2ii | 162.4 (8) | Cs1i—Cs2—P1vi | 87.1 (11) |
Cs1ii—Cs1—Mn2ii | 39.4 (4) | Cs1ii—Cs2—P1vi | 86.4 (9) |
O6iv—Cs1—Mn2ii | 32.5 (6) | Cs2i—Cs2—P1vi | 88.8 (14) |
Cs1iii—Cs1—Mn2ii | 163.1 (5) | Mn2—Cs2—P1vi | 120.3 (11) |
Cs1iv—Cs1—Mn2ii | 42.7 (4) | O6iv—Cs2—P1vi | 97.3 (8) |
Cs1i—Cs1—O2v | 100.7 (6) | Cs1iv—Cs2—P1vi | 85.7 (7) |
O6—Cs1—O2v | 159.2 (19) | Mn2ii—Cs2—P1vi | 101.5 (6) |
Cs2—Cs1—O2v | 70 (3) | Mn2i—Cs2—P1vi | 64.2 (6) |
Cs2i—Cs1—O2v | 93 (2) | Cs2iv—Cs2—P1vi | 81.7 (3) |
Cs2ii—Cs1—O2v | 70.0 (9) | Cs2iii—Cs2—P1vi | 91.0 (6) |
Mn2—Cs1—O2v | 126.9 (7) | O2v—Cs2—P1vi | 107.4 (7) |
Mn2i—Cs1—O2v | 153.1 (7) | O5i—Cs2—P1vi | 78.2 (5) |
Cs2iii—Cs1—O2v | 89.2 (10) | O2vi—Cs2—P1vi | 23.34 (19) |
Cs1ii—Cs1—O2v | 69.2 (3) | O5iv—Cs2—P1vi | 147.7 (7) |
O6iv—Cs1—O2v | 71.7 (3) | O4vi—Cs2—P1vi | 22.79 (17) |
Cs1iii—Cs1—O2v | 87.8 (3) | O4v—Cs2—P1vi | 141.5 (9) |
Cs1iv—Cs1—O2v | 66.4 (2) | O2vii—Cs2—P1vi | 76.5 (5) |
Mn2ii—Cs1—O2v | 101.5 (5) | Mn2iv—Cs2—P1vi | 117.1 (6) |
Cs1i—Cs1—O4vi | 91.9 (19) | O4iv—Cs2—P1vi | 142.0 (9) |
O6—Cs1—O4vi | 72.2 (10) | Cs1iii—Cs2—P1vi | 91.4 (7) |
Cs2—Cs1—O4vi | 84 (2) | O2iv—Cs2—P1vi | 139.8 (7) |
Cs2i—Cs1—O4vi | 99.1 (12) | O3viii—Mn1—O3 | 164.4 (3) |
Cs2ii—Cs1—O4vi | 82.5 (7) | O3viii—Mn1—O4ix | 99.32 (19) |
Mn2—Cs1—O4vi | 99.5 (7) | O3—Mn1—O4ix | 91.14 (18) |
Mn2i—Cs1—O4vi | 48.8 (5) | O3viii—Mn1—O4iv | 91.14 (18) |
Cs2iii—Cs1—O4vi | 103.2 (8) | O3—Mn1—O4iv | 99.31 (19) |
Cs1ii—Cs1—O4vi | 82.8 (6) | O4ix—Mn1—O4iv | 96.1 (3) |
O6iv—Cs1—O4vi | 88.7 (4) | O3viii—Mn1—O5 | 81.8 (2) |
Cs1iii—Cs1—O4vi | 104.2 (4) | O3—Mn1—O5 | 87.3 (2) |
Cs1iv—Cs1—O4vi | 83.4 (3) | O4ix—Mn1—O5 | 177.0 (2) |
Mn2ii—Cs1—O4vi | 82.5 (5) | O4iv—Mn1—O5 | 86.6 (2) |
O2v—Cs1—O4vi | 123.7 (4) | O3viii—Mn1—O5viii | 87.3 (2) |
Cs1i—Cs1—O5i | 121.7 (7) | O3—Mn1—O5viii | 81.8 (2) |
O6—Cs1—O5i | 61 (2) | O4ix—Mn1—O5viii | 86.6 (2) |
Cs2—Cs1—O5i | 68 (3) | O4iv—Mn1—O5viii | 177.0 (2) |
Cs2i—Cs1—O5i | 130 (2) | O5—Mn1—O5viii | 90.6 (4) |
Cs2ii—Cs1—O5i | 68.2 (11) | O3viii—Mn1—Mn2viii | 136.6 (3) |
Mn2—Cs1—O5i | 46.2 (6) | O3—Mn1—Mn2viii | 46.7 (3) |
Mn2i—Cs1—O5i | 65.0 (6) | O4ix—Mn1—Mn2viii | 48.9 (3) |
Cs2iii—Cs1—O5i | 133.2 (10) | O4iv—Mn1—Mn2viii | 117.4 (4) |
Cs1ii—Cs1—O5i | 69.0 (4) | O5—Mn1—Mn2viii | 128.6 (3) |
O6iv—Cs1—O5i | 65.9 (4) | O5viii—Mn1—Mn2viii | 65.4 (4) |
Cs1iii—Cs1—O5i | 134.7 (3) | O3viii—Mn1—Mn2 | 46.7 (3) |
Cs1iv—Cs1—O5i | 72.0 (3) | O3—Mn1—Mn2 | 136.6 (3) |
Mn2ii—Cs1—O5i | 37.6 (4) | O4ix—Mn1—Mn2 | 117.4 (4) |
O2v—Cs1—O5i | 137.5 (4) | O4iv—Mn1—Mn2 | 48.9 (3) |
O4vi—Cs1—O5i | 56.9 (3) | O5—Mn1—Mn2 | 65.4 (4) |
Cs1i—Cs1—O2vi | 98.8 (19) | O5viii—Mn1—Mn2 | 128.6 (3) |
O6—Cs1—O2vi | 114.7 (10) | Mn2viii—Mn1—Mn2 | 163.0 (7) |
Cs2—Cs1—O2vi | 68 (2) | O3viii—Mn1—Cs2x | 98.6 (4) |
Cs2i—Cs1—O2vi | 100.7 (12) | O3—Mn1—Cs2x | 80.6 (4) |
Cs2ii—Cs1—O2vi | 66.1 (10) | O4ix—Mn1—Cs2x | 44.8 (4) |
Mn2—Cs1—O2vi | 136.4 (8) | O4iv—Mn1—Cs2x | 140.7 (4) |
Mn2i—Cs1—O2vi | 87.6 (5) | O5—Mn1—Cs2x | 132.4 (4) |
Cs2iii—Cs1—O2vi | 102.5 (5) | O5viii—Mn1—Cs2x | 42.2 (4) |
Cs1ii—Cs1—O2vi | 65.8 (4) | Mn2viii—Mn1—Cs2x | 38.6 (5) |
O6iv—Cs1—O2vi | 75.4 (6) | Mn2—Mn1—Cs2x | 142.7 (5) |
Cs1iii—Cs1—O2vi | 102.4 (4) | O3viii—Mn1—Cs2i | 80.6 (4) |
Cs1iv—Cs1—O2vi | 64.0 (2) | O3—Mn1—Cs2i | 98.6 (4) |
Mn2ii—Cs1—O2vi | 93.3 (4) | O4ix—Mn1—Cs2i | 140.7 (4) |
O2v—Cs1—O2vi | 79.1 (3) | O4iv—Mn1—Cs2i | 44.8 (4) |
O4vi—Cs1—O2vi | 44.71 (18) | O5—Mn1—Cs2i | 42.2 (4) |
O5i—Cs1—O2vi | 90.5 (3) | O5viii—Mn1—Cs2i | 132.4 (4) |
Cs1i—Cs1—O4iv | 77.9 (19) | Mn2viii—Mn1—Cs2i | 142.7 (5) |
O6—Cs1—O4iv | 65.8 (9) | Mn2—Mn1—Cs2i | 38.6 (5) |
Cs2—Cs1—O4iv | 115 (2) | Cs2x—Mn1—Cs2i | 174.6 (7) |
Cs2i—Cs1—O4iv | 75.7 (11) | O3viii—Mn1—Cs1x | 107.49 (18) |
Cs2ii—Cs1—O4iv | 116.9 (11) | O3—Mn1—Cs1x | 72.43 (18) |
Mn2—Cs1—O4iv | 47.3 (5) | O4ix—Mn1—Cs1x | 43.6 (2) |
Mn2i—Cs1—O4iv | 92.4 (6) | O4iv—Mn1—Cs1x | 136.9 (2) |
Cs2iii—Cs1—O4iv | 73.8 (6) | O5—Mn1—Cs1x | 133.4 (2) |
Cs1ii—Cs1—O4iv | 117.1 (5) | O5viii—Mn1—Cs1x | 46.0 (2) |
O6iv—Cs1—O4iv | 107.6 (7) | Mn2viii—Mn1—Cs1x | 29.6 (3) |
Cs1iii—Cs1—O4iv | 73.9 (2) | Mn2—Mn1—Cs1x | 150.5 (4) |
Cs1iv—Cs1—O4iv | 118.7 (3) | Cs2x—Mn1—Cs1x | 8.9 (3) |
Mn2ii—Cs1—O4iv | 90.6 (4) | Cs2i—Mn1—Cs1x | 170.9 (4) |
O2v—Cs1—O4iv | 99.3 (4) | O3viii—Mn1—Cs1i | 72.42 (18) |
O4vi—Cs1—O4iv | 136.9 (5) | O3—Mn1—Cs1i | 107.49 (18) |
O5i—Cs1—O4iv | 93.1 (4) | O4ix—Mn1—Cs1i | 136.9 (2) |
O2vi—Cs1—O4iv | 176.1 (5) | O4iv—Mn1—Cs1i | 43.6 (2) |
Cs1i—Cs1—O5iv | 129 (2) | O5—Mn1—Cs1i | 46.1 (2) |
O6—Cs1—O5iv | 90.3 (15) | O5viii—Mn1—Cs1i | 133.4 (2) |
Cs2—Cs1—O5iv | 65 (2) | Mn2viii—Mn1—Cs1i | 150.5 (4) |
Cs2i—Cs1—O5iv | 126.7 (11) | Mn2—Mn1—Cs1i | 29.6 (3) |
Cs2ii—Cs1—O5iv | 66.5 (10) | Cs2x—Mn1—Cs1i | 170.9 (4) |
Mn2—Cs1—O5iv | 36.7 (6) | Cs2i—Mn1—Cs1i | 8.9 (3) |
Mn2i—Cs1—O5iv | 115.0 (7) | Cs1x—Mn1—Cs1i | 179.4 (3) |
Cs2iii—Cs1—O5iv | 124.3 (7) | O4—P1—O3 | 114.8 (3) |
Cs1ii—Cs1—O5iv | 66.9 (4) | O4—P1—O1 | 111.4 (3) |
O6iv—Cs1—O5iv | 57.1 (7) | O3—P1—O1 | 106.3 (3) |
Cs1iii—Cs1—O5iv | 124.1 (3) | O4—P1—O2 | 105.8 (3) |
Cs1iv—Cs1—O5iv | 69.0 (3) | O3—P1—O2 | 111.5 (3) |
Mn2ii—Cs1—O5iv | 42.7 (3) | O1—P1—O2 | 106.9 (2) |
O2v—Cs1—O5iv | 91.0 (3) | O4—P1—Cs2vi | 55.3 (5) |
O4vi—Cs1—O5iv | 121.8 (5) | O3—P1—Cs2vi | 127.8 (4) |
O5i—Cs1—O5iv | 66.0 (3) | O1—P1—Cs2vi | 125.4 (4) |
O2vi—Cs1—O5iv | 132.1 (4) | O2—P1—Cs2vi | 50.6 (5) |
O4iv—Cs1—O5iv | 51.3 (2) | O4—P1—Cs1vi | 52.5 (3) |
Cs1i—Cs1—O2vii | 69.5 (5) | O3—P1—Cs1vi | 118.6 (3) |
O6—Cs1—O2vii | 131 (2) | O1—P1—Cs1vi | 135.0 (2) |
Cs2—Cs1—O2vii | 96 (4) | O2—P1—Cs1vi | 55.2 (3) |
Cs2i—Cs1—O2vii | 64.4 (19) | Cs2vi—P1—Cs1vi | 10.1 (4) |
Cs2ii—Cs1—O2vii | 95.3 (13) | O4—P1—Cs2xi | 62.1 (4) |
Mn2—Cs1—O2vii | 162.8 (7) | O3—P1—Cs2xi | 142.0 (4) |
Mn2i—Cs1—O2vii | 111.9 (6) | O1—P1—Cs2xi | 109.6 (4) |
Cs2iii—Cs1—O2vii | 62.5 (7) | O2—P1—Cs2xi | 45.8 (4) |
Cs1ii—Cs1—O2vii | 94.6 (2) | Cs2vi—P1—Cs2xi | 16.3 (7) |
O6iv—Cs1—O2vii | 101.5 (6) | Cs1vi—P1—Cs2xi | 26.5 (4) |
Cs1iii—Cs1—O2vii | 61.4 (3) | O4—P1—Cs1iii | 53.0 (3) |
Cs1iv—Cs1—O2vii | 91.2 (2) | O3—P1—Cs1iii | 110.3 (2) |
Mn2ii—Cs1—O2vii | 133.9 (5) | O1—P1—Cs1iii | 143.4 (2) |
O2v—Cs1—O2vii | 41.3 (3) | O2—P1—Cs1iii | 58.1 (3) |
O4vi—Cs1—O2vii | 97.6 (3) | Cs2vi—P1—Cs1iii | 18.4 (5) |
O5i—Cs1—O2vii | 150.1 (4) | Cs1vi—P1—Cs1iii | 8.4 (3) |
O2vi—Cs1—O2vii | 59.7 (2) | Cs2xi—P1—Cs1iii | 34.7 (3) |
O4iv—Cs1—O2vii | 116.7 (4) | O4—P1—Cs1xi | 67.3 (3) |
O5iv—Cs1—O2vii | 131.6 (4) | O3—P1—Cs1xi | 149.0 (2) |
Cs1i—Cs1—O2iv | 71.5 (19) | O1—P1—Cs1xi | 100.7 (2) |
O6—Cs1—O2iv | 101.0 (13) | O2—P1—Cs1xi | 44.5 (2) |
Cs2—Cs1—O2iv | 112 (3) | Cs2vi—P1—Cs1xi | 25.6 (5) |
Cs2i—Cs1—O2iv | 64.2 (13) | Cs1vi—P1—Cs1xi | 35.8 (3) |
Cs2ii—Cs1—O2iv | 112.8 (6) | Cs2xi—P1—Cs1xi | 9.3 (2) |
Mn2—Cs1—O2iv | 88.0 (6) | Cs1iii—P1—Cs1xi | 43.99 (9) |
Mn2i—Cs1—O2iv | 119.5 (6) | O4—P1—Cs2iii | 56.4 (5) |
Cs2iii—Cs1—O2iv | 60.1 (8) | O3—P1—Cs2iii | 101.5 (4) |
Cs1ii—Cs1—O2iv | 112.4 (6) | O1—P1—Cs2iii | 152.1 (4) |
O6iv—Cs1—O2iv | 107.3 (5) | O2—P1—Cs2iii | 60.0 (4) |
Cs1iii—Cs1—O2iv | 59.05 (19) | Cs2vi—P1—Cs2iii | 26.8 (7) |
Cs1iv—Cs1—O2iv | 111.4 (4) | Cs1vi—P1—Cs2iii | 17.1 (5) |
Mn2ii—Cs1—O2iv | 113.6 (4) | Cs2xi—P1—Cs2iii | 42.9 (3) |
O2v—Cs1—O2iv | 59.8 (3) | Cs1iii—P1—Cs2iii | 8.8 (4) |
O4vi—Cs1—O2iv | 163.3 (4) | Cs1xi—P1—Cs2iii | 52.1 (3) |
O5i—Cs1—O2iv | 133.7 (4) | O2iii—B1—O2xii | 102.7 (6) |
O2vi—Cs1—O2iv | 133.9 (5) | O2iii—B1—O1xiii | 113.8 (2) |
O4iv—Cs1—O2iv | 43.20 (18) | O2xii—B1—O1xiii | 112.2 (2) |
O5iv—Cs1—O2iv | 72.5 (2) | O2iii—B1—O1 | 112.2 (2) |
O2vii—Cs1—O2iv | 75.0 (4) | O2xii—B1—O1 | 113.8 (2) |
Cs1i—Cs1—O6iii | 7.5 (7) | O1xiii—B1—O1 | 102.6 (6) |
O6—Cs1—O6iii | 70.3 (17) | O2iii—B1—Cs2xiv | 61.6 (5) |
Cs2—Cs1—O6iii | 159 (4) | O2xii—B1—Cs2xiv | 42.6 (5) |
Cs2i—Cs1—O6iii | 2.9 (10) | O1xiii—B1—Cs2xiv | 117.8 (4) |
Cs2ii—Cs1—O6iii | 158.2 (15) | O1—B1—Cs2xiv | 138.4 (4) |
Mn2—Cs1—O6iii | 112.5 (6) | O2iii—B1—Cs2xv | 42.6 (5) |
Mn2i—Cs1—O6iii | 65.4 (7) | O2xii—B1—Cs2xv | 61.6 (5) |
Cs2iii—Cs1—O6iii | 6.6 (8) | O1xiii—B1—Cs2xv | 138.4 (4) |
Cs1ii—Cs1—O6iii | 157.5 (3) | O1—B1—Cs2xv | 117.8 (4) |
O6iv—Cs1—O6iii | 164.2 (9) | Cs2xiv—B1—Cs2xv | 28.1 (8) |
Cs1iii—Cs1—O6iii | 7.8 (6) | O2iii—B1—Cs1xiv | 54.6 (4) |
Cs1iv—Cs1—O6iii | 154.2 (4) | O2xii—B1—Cs1xiv | 48.2 (3) |
Mn2ii—Cs1—O6iii | 163.0 (6) | O1xiii—B1—Cs1xiv | 125.9 (3) |
O2v—Cs1—O6iii | 93.2 (6) | O1—B1—Cs1xiv | 131.4 (4) |
O4vi—Cs1—O6iii | 96.6 (5) | Cs2xiv—B1—Cs1xiv | 9.9 (3) |
O5i—Cs1—O6iii | 129.2 (5) | Cs2xv—B1—Cs1xiv | 18.2 (5) |
O2vi—Cs1—O6iii | 97.9 (4) | O2iii—B1—Cs1xv | 48.2 (3) |
O4iv—Cs1—O6iii | 78.5 (4) | O2xii—B1—Cs1xv | 54.6 (4) |
O5iv—Cs1—O6iii | 129.5 (5) | O1xiii—B1—Cs1xv | 131.4 (3) |
O2vii—Cs1—O6iii | 63.1 (4) | O1—B1—Cs1xv | 125.9 (3) |
O2iv—Cs1—O6iii | 66.7 (6) | Cs2xiv—B1—Cs1xv | 18.2 (5) |
Cs1i—Cs1—Cs1vi | 17.2 (11) | Cs2xv—B1—Cs1xv | 9.9 (3) |
O6—Cs1—Cs1vi | 78 (2) | Cs1xiv—B1—Cs1xv | 8.4 (3) |
Cs2—Cs1—Cs1vi | 154 (4) | B1—O1—P1 | 131.3 (4) |
Cs2i—Cs1—Cs1vi | 8.9 (18) | B1iv—O2—P1 | 128.3 (4) |
Cs2ii—Cs1—Cs1vi | 153.2 (13) | B1iv—O2—Cs2xi | 118.0 (6) |
Mn2—Cs1—Cs1vi | 113.7 (7) | P1—O2—Cs2xi | 112.3 (5) |
Mn2i—Cs1—Cs1vi | 75.4 (6) | B1iv—O2—Cs2vi | 125.3 (6) |
Cs2iii—Cs1—Cs1vi | 4.7 (9) | P1—O2—Cs2vi | 106.1 (6) |
Cs1ii—Cs1—Cs1vi | 152.4 (2) | Cs2xi—O2—Cs2vi | 20.8 (9) |
O6iv—Cs1—Cs1vi | 156.2 (4) | B1iv—O2—Cs1xi | 111.6 (4) |
Cs1iii—Cs1—Cs1vi | 3.3 (2) | P1—O2—Cs1xi | 115.3 (3) |
Cs1iv—Cs1—Cs1vi | 149.1 (4) | Cs2xi—O2—Cs1xi | 12.3 (3) |
Mn2ii—Cs1—Cs1vi | 164.6 (6) | Cs2vi—O2—Cs1xi | 33.1 (7) |
O2v—Cs1—Cs1vi | 84.5 (2) | B1iv—O2—Cs1vi | 127.3 (4) |
O4vi—Cs1—Cs1vi | 106.1 (4) | P1—O2—Cs1vi | 101.5 (3) |
O5i—Cs1—Cs1vi | 137.9 (2) | Cs2xi—O2—Cs1vi | 32.7 (6) |
O2vi—Cs1—Cs1vi | 101.8 (5) | Cs2vi—O2—Cs1vi | 11.9 (4) |
O4iv—Cs1—Cs1vi | 74.4 (3) | Cs1xi—O2—Cs1vi | 45.0 (4) |
O5iv—Cs1—Cs1vi | 123.9 (5) | B1iv—O2—Cs1vii | 104.3 (4) |
O2vii—Cs1—Cs1vi | 58.8 (2) | P1—O2—Cs1vii | 119.0 (3) |
O2iv—Cs1—Cs1vi | 57.2 (2) | Cs2xi—O2—Cs1vii | 22.0 (6) |
O6iii—Cs1—Cs1vi | 10.3 (6) | Cs2vi—O2—Cs1vii | 42.6 (5) |
Cs1i—Cs1—O5 | 50.4 (7) | Cs1xi—O2—Cs1vii | 9.8 (4) |
O6—Cs1—O5 | 19.2 (15) | Cs1vi—O2—Cs1vii | 54.52 (12) |
Cs2—Cs1—O5 | 144 (4) | B1iv—O2—Cs1iii | 126.3 (3) |
Cs2i—Cs1—O5 | 55.6 (17) | P1—O2—Cs1iii | 98.7 (3) |
Cs2ii—Cs1—O5 | 144.6 (14) | Cs2xi—O2—Cs1iii | 42.3 (4) |
Mn2—Cs1—O5 | 58.8 (6) | Cs2vi—O2—Cs1iii | 21.6 (6) |
Mn2i—Cs1—O5 | 40.0 (5) | Cs1xi—O2—Cs1iii | 54.58 (15) |
Cs2iii—Cs1—O5 | 57.9 (7) | Cs1vi—O2—Cs1iii | 9.7 (3) |
Cs1ii—Cs1—O5 | 145.4 (4) | Cs1vii—O2—Cs1iii | 64.0 (3) |
O6iv—Cs1—O5 | 138.6 (7) | B1iv—O2—Cs2vii | 96.6 (6) |
Cs1iii—Cs1—O5 | 59.1 (3) | P1—O2—Cs2vii | 120.9 (4) |
Cs1iv—Cs1—O5 | 148.7 (4) | Cs2xi—O2—Cs2vii | 33.3 (9) |
Mn2ii—Cs1—O5 | 106.3 (6) | Cs2vi—O2—Cs2vii | 53.9 (2) |
O2v—Cs1—O5 | 140.1 (4) | Cs1xi—O2—Cs2vii | 21.1 (7) |
O4vi—Cs1—O5 | 88.2 (3) | Cs1vi—O2—Cs2vii | 65.7 (4) |
O5i—Cs1—O5 | 78.1 (4) | Cs1vii—O2—Cs2vii | 11.3 (4) |
O2vi—Cs1—O5 | 126.3 (3) | Cs1iii—O2—Cs2vii | 75.2 (6) |
O4iv—Cs1—O5 | 53.0 (2) | B1iv—O2—Cs2iii | 121.5 (5) |
O5iv—Cs1—O5 | 90.5 (3) | P1—O2—Cs2iii | 98.4 (5) |
O2vii—Cs1—O5 | 119.8 (4) | Cs2xi—O2—Cs2iii | 51.6 (3) |
O2iv—Cs1—O5 | 82.8 (3) | Cs2vi—O2—Cs2iii | 31.0 (9) |
O6iii—Cs1—O5 | 56.7 (2) | Cs1xi—O2—Cs2iii | 63.7 (4) |
Cs1vi—Cs1—O5 | 62.1 (3) | Cs1vi—O2—Cs2iii | 19.4 (6) |
Cs1i—Cs1—Cs2iv | 155.4 (13) | Cs1vii—O2—Cs2iii | 72.9 (5) |
O6—Cs1—Cs2iv | 135 (2) | Cs1iii—O2—Cs2iii | 9.9 (5) |
Cs2—Cs1—Cs2iv | 9 (3) | Cs2vii—O2—Cs2iii | 83.9 (8) |
Cs2i—Cs1—Cs2iv | 152 (2) | P1—O3—Mn1 | 129.5 (3) |
Cs2ii—Cs1—Cs2iv | 7.7 (7) | P1—O3—Mn2viii | 137.0 (5) |
Mn2—Cs1—Cs2iv | 96.7 (9) | Mn1—O3—Mn2viii | 91.7 (4) |
Mn2i—Cs1—Cs2iv | 127.0 (7) | P1—O4—Mn1iii | 139.6 (3) |
Cs2iii—Cs1—Cs2iv | 150.4 (12) | P1—O4—Mn2iii | 131.2 (5) |
Cs1ii—Cs1—Cs2iv | 7.1 (7) | Mn1iii—O4—Mn2iii | 88.8 (4) |
O6iv—Cs1—Cs2iv | 16.5 (7) | P1—O4—Cs1vi | 105.5 (4) |
Cs1iii—Cs1—Cs2iv | 149.2 (8) | Mn1iii—O4—Cs1vi | 108.6 (3) |
Cs1iv—Cs1—Cs2iv | 4.2 (7) | Mn2iii—O4—Cs1vi | 44.8 (5) |
Mn2ii—Cs1—Cs2iv | 46.3 (6) | P1—O4—Cs2vi | 101.9 (6) |
O2v—Cs1—Cs2iv | 65.1 (5) | Mn1iii—O4—Cs2vi | 106.9 (5) |
O4vi—Cs1—Cs2iv | 81.3 (4) | Mn2iii—O4—Cs2vi | 55.8 (7) |
O5i—Cs1—Cs2iv | 74.0 (5) | Cs1vi—O4—Cs2vi | 12.2 (4) |
O2vi—Cs1—Cs2iv | 60.0 (5) | P1—O4—Cs1iii | 105.4 (4) |
O4iv—Cs1—Cs2iv | 122.7 (6) | Mn1iii—O4—Cs1iii | 112.0 (3) |
O5iv—Cs1—Cs2iv | 73.2 (6) | Mn2iii—O4—Cs1iii | 37.8 (5) |
O2vii—Cs1—Cs2iv | 87.9 (7) | Cs1vi—O4—Cs1iii | 10.2 (4) |
O2iv—Cs1—Cs2iv | 112.9 (4) | Cs2vi—O4—Cs1iii | 22.2 (6) |
O6iii—Cs1—Cs2iv | 150.5 (9) | P1—O4—Cs2xi | 95.1 (5) |
Cs1vi—Cs1—Cs2iv | 146.3 (7) | Mn1iii—O4—Cs2xi | 103.4 (5) |
O5—Cs1—Cs2iv | 151.5 (8) | Mn2iii—O4—Cs2xi | 73.2 (6) |
Cs1—Cs2—Cs2ii | 177 (3) | Cs1vi—O4—Cs2xi | 30.7 (5) |
Cs1—Cs2—O6 | 25 (3) | Cs2vi—O4—Cs2xi | 18.5 (8) |
Cs2ii—Cs2—O6 | 155 (3) | Cs1iii—O4—Cs2xi | 40.6 (3) |
Cs1—Cs2—Cs1i | 7.1 (16) | P1—O4—Cs2iii | 103.3 (5) |
Cs2ii—Cs2—Cs1i | 170.5 (17) | Mn1iii—O4—Cs2iii | 116.1 (5) |
O6—Cs2—Cs1i | 30.3 (18) | Mn2iii—O4—Cs2iii | 33.9 (5) |
Cs1—Cs2—Cs1ii | 177 (4) | Cs1vi—O4—Cs2iii | 20.0 (5) |
Cs2ii—Cs2—Cs1ii | 1.1 (14) | Cs2vi—O4—Cs2iii | 31.8 (8) |
O6—Cs2—Cs1ii | 156 (2) | Cs1iii—O4—Cs2iii | 9.8 (4) |
Cs1i—Cs2—Cs1ii | 170 (3) | Cs2xi—O4—Cs2iii | 49.9 (4) |
Cs1—Cs2—Cs2i | 13 (3) | P1—O4—Cs1xi | 91.1 (3) |
Cs2ii—Cs2—Cs2i | 165.9 (4) | Mn1iii—O4—Cs1xi | 101.4 (3) |
O6—Cs2—Cs2i | 37.0 (17) | Mn2iii—O4—Cs1xi | 82.2 (5) |
Cs1i—Cs2—Cs2i | 6.9 (19) | Cs1vi—O4—Cs1xi | 40.2 (3) |
Cs1ii—Cs2—Cs2i | 165.1 (15) | Cs2vi—O4—Cs1xi | 27.9 (6) |
Cs1—Cs2—Mn2 | 73 (3) | Cs1iii—O4—Cs1xi | 50.00 (16) |
Cs2ii—Cs2—Mn2 | 108.8 (9) | Cs2xi—O4—Cs1xi | 9.4 (2) |
O6—Cs2—Mn2 | 54.9 (15) | Cs2iii—O4—Cs1xi | 59.1 (3) |
Cs1i—Cs2—Mn2 | 80 (2) | Mn2iii—O5—Mn1 | 141.7 (5) |
Cs1ii—Cs2—Mn2 | 109.4 (15) | Mn2iii—O5—Mn2i | 67.8 (8) |
Cs2i—Cs2—Mn2 | 85.2 (9) | Mn1—O5—Mn2i | 129.2 (6) |
Cs1—Cs2—O6iv | 170 (3) | Mn2iii—O5—Cs2i | 58.9 (7) |
Cs2ii—Cs2—O6iv | 12.8 (16) | Mn1—O5—Cs2i | 107.1 (5) |
O6—Cs2—O6iv | 150 (3) | Mn2i—O5—Cs2i | 43.3 (6) |
Cs1i—Cs2—O6iv | 175.5 (15) | Mn2iii—O5—Cs2iii | 43.1 (8) |
Cs1ii—Cs2—O6iv | 12.9 (10) | Mn1—O5—Cs2iii | 111.5 (6) |
Cs2i—Cs2—O6iv | 170.5 (12) | Mn2i—O5—Cs2iii | 57.1 (5) |
Mn2—Cs2—O6iv | 97.9 (13) | Cs2i—O5—Cs2iii | 20.6 (10) |
Cs1—Cs2—Cs1iv | 174 (4) | Mn2iii—O5—Cs1i | 69.2 (5) |
Cs2ii—Cs2—Cs1iv | 5.1 (9) | Mn1—O5—Cs1i | 103.0 (3) |
O6—Cs2—Cs1iv | 160 (2) | Mn2i—O5—Cs1i | 38.1 (5) |
Cs1i—Cs2—Cs1iv | 166 (3) | Cs2i—O5—Cs1i | 11.9 (6) |
Cs1ii—Cs2—Cs1iv | 4.1 (5) | Cs2iii—O5—Cs1i | 32.6 (5) |
Cs2i—Cs2—Cs1iv | 161.0 (11) | Mn2iii—O5—Cs1iii | 35.6 (5) |
Mn2—Cs2—Cs1iv | 113.2 (12) | Mn1—O5—Cs1iii | 112.9 (4) |
O6iv—Cs2—Cs1iv | 15.9 (8) | Mn2i—O5—Cs1iii | 65.9 (5) |
Cs1—Cs2—Mn2ii | 133 (4) | Cs2i—O5—Cs1iii | 32.2 (6) |
Cs2ii—Cs2—Mn2ii | 48.3 (7) | Cs2iii—O5—Cs1iii | 11.6 (4) |
O6—Cs2—Mn2ii | 110 (2) | Cs1i—O5—Cs1iii | 44.2 (4) |
Cs1i—Cs2—Mn2ii | 140 (3) | Mn2iii—O5—Cs1 | 76.9 (5) |
Cs1ii—Cs2—Mn2ii | 49.1 (9) | Mn1—O5—Cs1 | 98.3 (2) |
Cs2i—Cs2—Mn2ii | 145.8 (9) | Mn2i—O5—Cs1 | 38.1 (5) |
Mn2—Cs2—Mn2ii | 61.3 (11) | Cs2i—O5—Cs1 | 19.7 (7) |
O6iv—Cs2—Mn2ii | 39.9 (8) | Cs2iii—O5—Cs1 | 40.2 (3) |
Cs1iv—Cs2—Mn2ii | 53.2 (7) | Cs1i—O5—Cs1 | 7.9 (3) |
Cs1—Cs2—Mn2i | 42 (3) | Cs1iii—O5—Cs1 | 51.8 (3) |
Cs2ii—Cs2—Mn2i | 136 (2) | Mn2iii—O5—Cs1vi | 33.1 (5) |
O6—Cs2—Mn2i | 25.5 (9) | Mn1—O5—Cs1vi | 112.3 (3) |
Cs1i—Cs2—Mn2i | 43.9 (15) | Mn2i—O5—Cs1vi | 72.0 (5) |
Cs1ii—Cs2—Mn2i | 137.5 (10) | Cs2i—O5—Cs1vi | 39.2 (4) |
Cs2i—Cs2—Mn2i | 50.4 (9) | Cs2iii—O5—Cs1vi | 18.6 (7) |
Mn2—Cs2—Mn2i | 66.9 (12) | Cs1i—O5—Cs1vi | 51.1 (3) |
O6iv—Cs2—Mn2i | 139.1 (10) | Cs1iii—O5—Cs1vi | 7.0 (4) |
Cs1iv—Cs2—Mn2i | 139.7 (8) | Cs1—O5—Cs1vi | 58.7 (5) |
Mn2ii—Cs2—Mn2i | 105.1 (10) | Mn2iii—O5—H1 | 106 (7) |
Cs1—Cs2—Cs2iv | 169 (3) | Mn1—O5—H1 | 112 (7) |
Cs2ii—Cs2—Cs2iv | 9.0 (4) | Mn2i—O5—H1 | 57 (7) |
O6—Cs2—Cs2iv | 161.2 (17) | Cs2i—O5—H1 | 99 (7) |
Cs1i—Cs2—Cs2iv | 161.8 (17) | Cs2iii—O5—H1 | 114 (7) |
Cs1ii—Cs2—Cs2iv | 8.4 (14) | Cs1i—O5—H1 | 91 (7) |
Cs2i—Cs2—Cs2iv | 156.9 (10) | Cs1iii—O5—H1 | 121 (7) |
Mn2—Cs2—Cs2iv | 117.7 (12) | Cs1—O5—H1 | 86 (7) |
O6iv—Cs2—Cs2iv | 20.8 (11) | Cs1vi—O5—H1 | 126 (7) |
Cs1iv—Cs2—Cs2iv | 4.9 (10) | Mn2iii—O5—H2 | 60 (6) |
Mn2ii—Cs2—Cs2iv | 57.2 (10) | Mn1—O5—H2 | 112 (6) |
Mn2i—Cs2—Cs2iv | 138.3 (7) | Mn2i—O5—H2 | 118 (6) |
Cs1—Cs2—Cs2iii | 17 (3) | Cs2i—O5—H2 | 117 (7) |
Cs2ii—Cs2—Cs2iii | 162.0 (11) | Cs2iii—O5—H2 | 98 (6) |
O6—Cs2—Cs2iii | 41.7 (17) | Cs1i—O5—H2 | 128 (6) |
Cs1i—Cs2—Cs2iii | 12.0 (17) | Cs1iii—O5—H2 | 87 (6) |
Cs1ii—Cs2—Cs2iii | 161.1 (16) | Cs1—O5—H2 | 136 (6) |
Cs2i—Cs2—Cs2iii | 5.2 (3) | Cs1vi—O5—H2 | 80 (6) |
Mn2—Cs2—Cs2iii | 88.2 (11) | H1—O5—H2 | 109 (8) |
O6iv—Cs2—Cs2iii | 165.4 (9) | O6—Mn2—Cs1 | 17.6 (8) |
Cs1iv—Cs2—Cs2iii | 156.9 (13) | O6—Mn2—O5iv | 124.8 (13) |
Mn2ii—Cs2—Cs2iii | 149.3 (12) | Cs1—Mn2—O5iv | 107.6 (9) |
Mn2i—Cs2—Cs2iii | 55.5 (8) | O6—Mn2—Cs2 | 34.6 (11) |
Cs2iv—Cs2—Cs2iii | 153.3 (4) | Cs1—Mn2—Cs2 | 18.9 (6) |
Cs1—Cs2—O2v | 98 (3) | O5iv—Mn2—Cs2 | 94.7 (11) |
Cs2ii—Cs2—O2v | 82.3 (18) | O6—Mn2—Cs1i | 10.1 (8) |
O6—Cs2—O2v | 122.1 (17) | Cs1—Mn2—Cs1i | 14.2 (6) |
Cs1i—Cs2—O2v | 93.7 (18) | O5iv—Mn2—Cs1i | 116.9 (9) |
Cs1ii—Cs2—O2v | 81.3 (12) | Cs2—Mn2—Cs1i | 33.1 (10) |
Cs2i—Cs2—O2v | 86.8 (5) | O6—Mn2—O3viii | 132.4 (14) |
Mn2—Cs2—O2v | 131.3 (9) | Cs1—Mn2—O3viii | 149.8 (11) |
O6iv—Cs2—O2v | 84.4 (10) | O5iv—Mn2—O3viii | 100.6 (7) |
Cs1iv—Cs2—O2v | 77.6 (11) | Cs2—Mn2—O3viii | 164.4 (12) |
Mn2ii—Cs2—O2v | 119.9 (11) | Cs1i—Mn2—O3viii | 136.6 (10) |
Mn2i—Cs2—O2v | 134.8 (9) | O6—Mn2—O5i | 93.0 (9) |
Cs2iv—Cs2—O2v | 76.2 (6) | Cs1—Mn2—O5i | 95.7 (8) |
Cs2iii—Cs2—O2v | 81.7 (3) | O5iv—Mn2—O5i | 107.1 (8) |
Cs1—Cs2—O5i | 100 (4) | Cs2—Mn2—O5i | 86.5 (7) |
Cs2ii—Cs2—O5i | 80.2 (11) | Cs1i—Mn2—O5i | 102.0 (7) |
O6—Cs2—O5i | 75.3 (18) | O3viii—Mn2—O5i | 86.0 (6) |
Cs1i—Cs2—O5i | 105 (2) | O6—Mn2—O4iv | 94.3 (8) |
Cs1ii—Cs2—O5i | 81.2 (9) | Cs1—Mn2—O4iv | 94.9 (7) |
Cs2i—Cs2—O5i | 111.5 (7) | O5iv—Mn2—O4iv | 78.3 (6) |
Mn2—Cs2—O5i | 50.2 (7) | Cs2—Mn2—O4iv | 106.2 (8) |
O6iv—Cs2—O5i | 77.0 (7) | Cs1i—Mn2—O4iv | 86.4 (6) |
Cs1iv—Cs2—O5i | 85.1 (6) | O3viii—Mn2—O4iv | 80.3 (5) |
Mn2ii—Cs2—O5i | 41.7 (5) | O5i—Mn2—O4iv | 166.0 (8) |
Mn2i—Cs2—O5i | 63.9 (7) | O6—Mn2—Mn2ii | 100.9 (7) |
Cs2iv—Cs2—O5i | 87.2 (7) | Cs1—Mn2—Mn2ii | 89.2 (6) |
Cs2iii—Cs2—O5i | 116.6 (10) | O5iv—Mn2—Mn2ii | 61.6 (8) |
O2v—Cs2—O5i | 161.2 (10) | Cs2—Mn2—Mn2ii | 70.6 (8) |
Cs1—Cs2—O2vi | 100 (2) | Cs1i—Mn2—Mn2ii | 103.0 (6) |
Cs2ii—Cs2—O2vi | 76.9 (13) | O3viii—Mn2—Mn2ii | 114.1 (5) |
O6—Cs2—O2vi | 105.4 (14) | O5i—Mn2—Mn2ii | 50.6 (6) |
Cs1i—Cs2—O2vi | 94.2 (13) | O4iv—Mn2—Mn2ii | 138.9 (12) |
Cs1ii—Cs2—O2vi | 77.0 (12) | O6—Mn2—Cs2ii | 56.6 (10) |
Cs2i—Cs2—O2vi | 93.2 (14) | Cs1—Mn2—Cs2ii | 41.9 (8) |
Mn2—Cs2—O2vi | 143.5 (12) | O5iv—Mn2—Cs2ii | 79.4 (9) |
O6iv—Cs2—O2vi | 89.6 (10) | Cs2—Mn2—Cs2ii | 22.9 (12) |
Cs1iv—Cs2—O2vi | 74.8 (9) | Cs1i—Mn2—Cs2ii | 56.0 (5) |
Mn2ii—Cs2—O2vi | 109.1 (7) | O3viii—Mn2—Cs2ii | 159.9 (9) |
Mn2i—Cs2—O2vi | 84.2 (7) | O5i—Mn2—Cs2ii | 75.0 (6) |
Cs2iv—Cs2—O2vi | 70.1 (3) | O4iv—Mn2—Cs2ii | 118.9 (8) |
Cs2iii—Cs2—O2vi | 93.4 (6) | Mn2ii—Mn2—Cs2ii | 48.1 (7) |
O2v—Cs2—O2vi | 84.8 (8) | O6—Mn2—Mn2i | 38.1 (11) |
O5i—Cs2—O2vi | 97.9 (5) | Cs1—Mn2—Mn2i | 54.9 (6) |
Cs1—Cs2—O5iv | 104 (3) | O5iv—Mn2—Mn2i | 162.2 (6) |
Cs2ii—Cs2—O5iv | 79.2 (16) | Cs2—Mn2—Mn2i | 67.5 (9) |
O6—Cs2—O5iv | 93.6 (14) | Cs1i—Mn2—Mn2i | 46.8 (6) |
Cs1i—Cs2—O5iv | 110.0 (16) | O3viii—Mn2—Mn2i | 97.2 (6) |
Cs1ii—Cs2—O5iv | 79.3 (10) | O5i—Mn2—Mn2i | 74.4 (7) |
Cs2i—Cs2—O5iv | 111.6 (12) | O4iv—Mn2—Mn2i | 104.6 (10) |
Mn2—Cs2—O5iv | 42.2 (7) | Mn2ii—Mn2—Mn2i | 111.0 (11) |
O6iv—Cs2—O5iv | 66.4 (10) | Cs2ii—Mn2—Mn2i | 84.0 (9) |
Cs1iv—Cs2—O5iv | 81.9 (8) | O6—Mn2—Cs2i | 17.4 (5) |
Mn2ii—Cs2—O5iv | 47.9 (5) | Cs1—Mn2—Cs2i | 25.5 (6) |
Mn2i—Cs2—O5iv | 109.1 (10) | O5iv—Mn2—Cs2i | 120.4 (9) |
Cs2iv—Cs2—O5iv | 86.7 (10) | Cs2—Mn2—Cs2i | 44.4 (10) |
Cs2iii—Cs2—O5iv | 111.5 (8) | Cs1i—Mn2—Cs2i | 11.7 (4) |
O2v—Cs2—O5iv | 98.8 (7) | O3viii—Mn2—Cs2i | 126.9 (9) |
O5i—Cs2—O5iv | 71.1 (6) | O5i—Mn2—Cs2i | 109.8 (8) |
O2vi—Cs2—O5iv | 155.1 (8) | O4iv—Mn2—Cs2i | 76.9 (6) |
Cs1—Cs2—O4vi | 84 (3) | Mn2ii—Mn2—Cs2i | 114.6 (5) |
Cs2ii—Cs2—O4vi | 94 (2) | Cs2ii—Mn2—Cs2i | 67.3 (9) |
O6—Cs2—O4vi | 72.7 (12) | Mn2i—Mn2—Cs2i | 45.6 (7) |
Cs1i—Cs2—O4vi | 82.1 (13) | Cs1—O6—Cs1i | 54 (4) |
Cs1ii—Cs2—O4vi | 94.6 (8) | Cs1—O6—Cs2i | 80 (3) |
Cs2i—Cs2—O4vi | 86.2 (13) | Cs1i—O6—Cs2i | 26.5 (19) |
Mn2—Cs2—O4vi | 97.5 (11) | Cs1—O6—Cs2 | 26.5 (19) |
O6iv—Cs2—O4vi | 102.3 (6) | Cs1i—O6—Cs2 | 80 (3) |
Cs1iv—Cs2—O4vi | 95.4 (5) | Cs2i—O6—Cs2 | 106 (3) |
Mn2ii—Cs2—O4vi | 91.0 (7) | Cs1—O6—Mn2i | 141.9 (16) |
Mn2i—Cs2—O4vi | 47.2 (5) | Cs1i—O6—Mn2i | 108.3 (12) |
Cs2iv—Cs2—O4vi | 92.7 (4) | Cs2i—O6—Mn2i | 90.5 (14) |
Cs2iii—Cs2—O4vi | 90.0 (7) | Cs2—O6—Mn2i | 137.1 (11) |
O2v—Cs2—O4vi | 129.7 (9) | Cs1—O6—Mn2 | 108.3 (12) |
O5i—Cs2—O4vi | 58.8 (4) | Cs1i—O6—Mn2 | 141.9 (16) |
O2vi—Cs2—O4vi | 46.1 (3) | Cs2i—O6—Mn2 | 137.2 (11) |
O5iv—Cs2—O4vi | 129.8 (9) | Cs2—O6—Mn2 | 90.5 (14) |
Cs1—Cs2—O4v | 114 (2) | Mn2i—O6—Mn2 | 104 (2) |
Cs2ii—Cs2—O4v | 68 (2) | Cs1—O6—Cs2iii | 91 (3) |
O6—Cs2—O4v | 127.1 (12) | Cs1i—O6—Cs2iii | 38.2 (19) |
Cs1i—Cs2—O4v | 115.1 (13) | Cs2i—O6—Cs2iii | 11.8 (11) |
Cs1ii—Cs2—O4v | 66.8 (7) | Cs2—O6—Cs2iii | 117 (3) |
Cs2i—Cs2—O4v | 110.0 (10) | Mn2i—O6—Cs2iii | 83.6 (10) |
Mn2—Cs2—O4v | 95.2 (9) | Mn2—O6—Cs2iii | 130.0 (8) |
O6iv—Cs2—O4v | 60.8 (7) | Cs1—O6—Cs2ii | 38.2 (19) |
Cs1iv—Cs2—O4v | 65.6 (7) | Cs1i—O6—Cs2ii | 91 (3) |
Mn2ii—Cs2—O4v | 81.9 (8) | Cs2i—O6—Cs2ii | 117 (3) |
Mn2i—Cs2—O4v | 152.5 (8) | Cs2—O6—Cs2ii | 11.8 (11) |
Cs2iv—Cs2—O4v | 67.9 (8) | Mn2i—O6—Cs2ii | 130.0 (8) |
Cs2iii—Cs2—O4v | 105.5 (4) | Mn2—O6—Cs2ii | 83.6 (10) |
O2v—Cs2—O4v | 44.0 (4) | Cs2iii—O6—Cs2ii | 129 (2) |
O5i—Cs2—O4v | 121.3 (8) | Cs1—O6—Cs1ii | 40.5 (15) |
O2vi—Cs2—O4v | 119.2 (10) | Cs1i—O6—Cs1ii | 93 (3) |
O5iv—Cs2—O4v | 55.9 (4) | Cs2i—O6—Cs1ii | 120 (2) |
O4vi—Cs2—O4v | 160.2 (9) | Cs2—O6—Cs1ii | 14.1 (14) |
Cs1—Cs2—O2vii | 73 (3) | Mn2i—O6—Cs1ii | 128.6 (7) |
Cs2ii—Cs2—O2vii | 106.0 (7) | Mn2—O6—Cs1ii | 82.1 (7) |
O6—Cs2—O2vii | 95.7 (17) | Cs2iii—O6—Cs1ii | 131.3 (15) |
Cs1i—Cs2—O2vii | 66.0 (17) | Cs2ii—O6—Cs1ii | 2.3 (7) |
Cs1ii—Cs2—O2vii | 105.2 (16) | Cs1—O6—Cs1iii | 93 (3) |
Cs2i—Cs2—O2vii | 59.9 (6) | Cs1i—O6—Cs1iii | 40.5 (15) |
Mn2—Cs2—O2vii | 142.1 (9) | Cs2i—O6—Cs1iii | 14.1 (14) |
O6iv—Cs2—O2vii | 114.3 (12) | Cs2—O6—Cs1iii | 120 (2) |
Cs1iv—Cs2—O2vii | 101.1 (13) | Mn2i—O6—Cs1iii | 82.1 (7) |
Mn2ii—Cs2—O2vii | 154.1 (12) | Mn2—O6—Cs1iii | 128.6 (7) |
Mn2i—Cs2—O2vii | 97.3 (8) | Cs2iii—O6—Cs1iii | 2.3 (7) |
Cs2iv—Cs2—O2vii | 97.3 (5) | Cs2ii—O6—Cs1iii | 131.3 (15) |
Cs2iii—Cs2—O2vii | 56.0 (3) | Cs1ii—O6—Cs1iii | 133.6 (13) |
O2v—Cs2—O2vii | 40.7 (4) | Cs1—O6—Cs1vi | 92 (3) |
O5i—Cs2—O2vii | 153.5 (8) | Cs1i—O6—Cs1vi | 39.4 (15) |
O2vi—Cs2—O2vii | 59.9 (5) | Cs2i—O6—Cs1vi | 13.1 (13) |
O5iv—Cs2—O2vii | 135.1 (7) | Cs2—O6—Cs1vi | 119 (2) |
O4vi—Cs2—O2vii | 94.8 (6) | Mn2i—O6—Cs1vi | 83.6 (7) |
O4v—Cs2—O2vii | 84.2 (6) | Mn2—O6—Cs1vi | 128.5 (6) |
Cs1—Cs2—Mn2iv | 151 (2) | Cs2iii—O6—Cs1vi | 1.6 (5) |
Cs2ii—Cs2—Mn2iv | 31 (2) | Cs2ii—O6—Cs1vi | 130.1 (14) |
O6—Cs2—Mn2iv | 147.7 (17) | Cs1ii—O6—Cs1vi | 132.4 (12) |
Cs1i—Cs2—Mn2iv | 154.1 (14) | Cs1iii—O6—Cs1vi | 1.49 (16) |
Cs1ii—Cs2—Mn2iv | 30.8 (6) | Cs1—O6—Cs1iv | 39.4 (15) |
Cs2i—Cs2—Mn2iv | 149.8 (13) | Cs1i—O6—Cs1iv | 92 (3) |
Mn2—Cs2—Mn2iv | 93.6 (9) | Cs2i—O6—Cs1iv | 119 (2) |
O6iv—Cs2—Mn2iv | 21.5 (6) | Cs2—O6—Cs1iv | 13.1 (13) |
Cs1iv—Cs2—Mn2iv | 31.5 (5) | Mn2i—O6—Cs1iv | 128.5 (6) |
Mn2ii—Cs2—Mn2iv | 48.5 (8) | Mn2—O6—Cs1iv | 83.6 (7) |
Mn2i—Cs2—Mn2iv | 153.5 (11) | Cs2iii—O6—Cs1iv | 130.1 (14) |
Cs2iv—Cs2—Mn2iv | 35.8 (8) | Cs2ii—O6—Cs1iv | 1.6 (5) |
Cs2iii—Cs2—Mn2iv | 145.5 (6) | Cs1ii—O6—Cs1iv | 1.49 (16) |
O2v—Cs2—Mn2iv | 71.4 (7) | Cs1iii—O6—Cs1iv | 132.4 (12) |
O5i—Cs2—Mn2iv | 90.0 (6) | Cs1vi—O6—Cs1iv | 131.2 (11) |
O2vi—Cs2—Mn2iv | 105.0 (8) | | |
Symmetry codes: (i) x, x−y, −z+1/6; (ii) x−y, −y, −z; (iii) x−y, x, z+1/6; (iv) y, −x+y, z−1/6; (v) −x+y, −x, z−1/3; (vi) y, x, −z+1/3; (vii) −x+y, y, −z+1/2; (viii) −x+y+1, y, −z+1/2; (ix) −x+1, −x+y, −z+2/3; (x) −y+1, x−y, z+1/3; (xi) −y, x−y, z+1/3; (xii) x−y, −y, −z+1; (xiii) x, x−y, −z+7/6; (xiv) −x, −x+y, −z+2/3; (xv) −x, −y, z+1/2. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O5—H1···O1xvi | 0.85 (1) | 2.25 (8) | 2.835 (8) | 126 (8) |
O5—H2···O4 | 0.85 (1) | 2.20 (7) | 2.828 (8) | 131 (8) |
Symmetry code: (xvi) −x+y+1, −x+1, z−1/3. |
Caesium manganese (III) Borodiphosphate Hydroxide (III)
top
Crystal data top
Cs·Mn·BO8P2·OH | F(000) = 752 |
Mr = 405.61 | Dx = 3.567 Mg m−3 |
Monoclinic, P21/c | Mo Kα radiation, λ = 0.71073 Å |
a = 9.1494 (3) Å | Cell parameters from 5939 reflections |
b = 8.6991 (2) Å | θ = 3.2–31.7° |
c = 9.6413 (3) Å | µ = 6.95 mm−1 |
β = 100.141 (2)° | T = 293 K |
V = 755.38 (4) Å3 | Ambiguous, purple |
Z = 4 | 0.09 × 0.08 × 0.07 mm |
Data collection top
Xcalibur, Sapphire3 diffractometer | 2203 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 1998 reflections with I > 2σ(I) |
Detector resolution: 16.0630 pixels mm-1 | Rint = 0.051 |
ω scans | θmax = 30.0°, θmin = 3.2° |
Absorption correction: gaussian CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm. | h = −12→12 |
Tmin = 0.631, Tmax = 0.682 | k = −12→12 |
14159 measured reflections | l = −13→13 |
Refinement top
Refinement on F2 | 1 restraint |
Least-squares matrix: full | Primary atom site location: structure-invariant direct methods |
R[F2 > 2σ(F2)] = 0.029 | Secondary atom site location: difference Fourier map |
wR(F2) = 0.055 | w = 1/[σ2(Fo2) + (0.0129P)2 + 1.6434P] where P = (Fo2 + 2Fc2)/3 |
S = 1.16 | (Δ/σ)max < 0.001 |
2203 reflections | Δρmax = 1.02 e Å−3 |
131 parameters | Δρmin = −1.15 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 | |
Cs1 | 0.20305 (3) | 0.39124 (3) | 0.04851 (2) | 0.01891 (7) | |
Mn | 0.20759 (5) | 0.65194 (6) | 0.42822 (5) | 0.00612 (10) | |
P1 | 0.07196 (9) | −0.06458 (10) | 0.19875 (9) | 0.00546 (16) | |
P2 | 0.58210 (9) | 0.24207 (10) | 0.29421 (9) | 0.00557 (16) | |
B | 0.3457 (4) | 0.0524 (4) | 0.1928 (4) | 0.0075 (7) | |
O1 | 0.6372 (3) | 0.2323 (3) | 0.4523 (2) | 0.0104 (5) | |
O2 | 0.1904 (3) | 0.0666 (3) | 0.2128 (2) | 0.0098 (5) | |
O3 | −0.0803 (3) | 0.0094 (3) | 0.1824 (2) | 0.0104 (5) | |
O4 | 0.4176 (2) | 0.1888 (3) | 0.2677 (3) | 0.0095 (5) | |
O5 | 0.0880 (3) | −0.1623 (3) | 0.0698 (3) | 0.0114 (5) | |
O6 | 0.0947 (3) | −0.1564 (3) | 0.3333 (2) | 0.0101 (5) | |
O7 | 0.4183 (3) | −0.0893 (3) | 0.2587 (2) | 0.0090 (5) | |
O8 | 0.6669 (3) | 0.1376 (3) | 0.2109 (2) | 0.0109 (5) | |
O9 | 0.3461 (3) | 0.0551 (3) | 0.0425 (3) | 0.0124 (5) | |
H | 0.431 (3) | 0.075 (6) | 0.015 (6) | 0.051 (18)* | |
Atomic displacement parameters (Å2) top | U11 | U22 | U33 | U12 | U13 | U23 |
Cs1 | 0.02185 (13) | 0.01692 (13) | 0.01733 (12) | 0.00185 (9) | 0.00173 (9) | 0.00437 (9) |
Mn | 0.0047 (2) | 0.0078 (2) | 0.0059 (2) | −0.00123 (17) | 0.00112 (17) | −0.00025 (17) |
P1 | 0.0039 (4) | 0.0067 (4) | 0.0056 (4) | 0.0007 (3) | 0.0005 (3) | 0.0001 (3) |
P2 | 0.0044 (4) | 0.0055 (4) | 0.0067 (4) | −0.0005 (3) | 0.0007 (3) | −0.0004 (3) |
B | 0.0051 (16) | 0.0052 (16) | 0.0115 (17) | −0.0023 (13) | −0.0003 (13) | −0.0002 (13) |
O1 | 0.0123 (12) | 0.0118 (12) | 0.0062 (11) | −0.0034 (9) | −0.0008 (9) | 0.0000 (9) |
O2 | 0.0060 (11) | 0.0095 (12) | 0.0137 (12) | −0.0010 (9) | 0.0017 (9) | −0.0006 (9) |
O3 | 0.0056 (11) | 0.0139 (12) | 0.0120 (12) | 0.0040 (9) | 0.0021 (9) | 0.0039 (10) |
O4 | 0.0039 (11) | 0.0090 (12) | 0.0154 (12) | −0.0009 (9) | 0.0007 (9) | −0.0047 (9) |
O5 | 0.0134 (12) | 0.0118 (12) | 0.0109 (12) | −0.0033 (10) | 0.0072 (9) | −0.0049 (9) |
O6 | 0.0117 (12) | 0.0111 (12) | 0.0076 (11) | 0.0028 (9) | 0.0024 (9) | 0.0035 (9) |
O7 | 0.0081 (11) | 0.0069 (11) | 0.0108 (11) | 0.0023 (9) | −0.0012 (9) | −0.0007 (9) |
O8 | 0.0129 (12) | 0.0094 (12) | 0.0122 (12) | 0.0009 (9) | 0.0071 (9) | 0.0017 (9) |
O9 | 0.0125 (13) | 0.0160 (13) | 0.0082 (11) | −0.0022 (10) | 0.0007 (10) | 0.0012 (9) |
Geometric parameters (Å, º) top
Cs1—O6i | 3.144 (2) | P2—O8 | 1.514 (2) |
Cs1—O4 | 3.156 (2) | P2—O1 | 1.521 (2) |
Cs1—O6ii | 3.160 (2) | P2—O4 | 1.552 (2) |
Cs1—O3ii | 3.174 (2) | P2—O7iii | 1.553 (2) |
Cs1—O9 | 3.208 (3) | P2—Cs1x | 3.7984 (9) |
Cs1—O8iii | 3.228 (2) | B—O9 | 1.451 (4) |
Cs1—O2i | 3.239 (2) | B—O2 | 1.472 (4) |
Cs1—O2 | 3.250 (2) | B—O4 | 1.482 (4) |
Cs1—O1iii | 3.308 (2) | B—O7 | 1.488 (4) |
Cs1—O5iv | 3.360 (2) | B—Cs1v | 3.909 (4) |
Cs1—B | 3.419 (4) | O1—Mnvi | 1.945 (2) |
Cs1—O7iii | 3.636 (2) | O1—Cs1x | 3.308 (2) |
Mn—O5v | 1.896 (2) | O2—Cs1v | 3.239 (2) |
Mn—O3ii | 1.896 (2) | O3—Mnix | 1.896 (2) |
Mn—O8iii | 1.917 (2) | O3—Cs1ix | 3.174 (2) |
Mn—O1vi | 1.945 (2) | O4—Cs1v | 3.680 (2) |
Mn—O6vii | 2.086 (2) | O5—Mni | 1.896 (2) |
Mn—O9v | 2.361 (3) | O5—Cs1iv | 3.360 (2) |
Mn—Cs1viii | 4.1419 (6) | O6—Mnxi | 2.086 (2) |
Mn—Cs1ii | 4.3356 (6) | O6—Cs1v | 3.144 (2) |
P1—O6 | 1.507 (2) | O6—Cs1ix | 3.160 (2) |
P1—O3 | 1.517 (2) | O7—P2x | 1.553 (2) |
P1—O5 | 1.534 (2) | O7—Cs1x | 3.636 (2) |
P1—O2 | 1.564 (2) | O8—Mnx | 1.917 (2) |
P1—Cs1v | 3.6959 (9) | O8—Cs1x | 3.228 (2) |
P1—Cs1ix | 3.8179 (8) | O9—Mni | 2.361 (3) |
P1—Cs1iv | 4.2399 (9) | O9—H | 0.882 (10) |
| | | |
O6i—Cs1—O4 | 159.72 (6) | O8iii—Mn—Cs1ii | 134.32 (8) |
O6i—Cs1—O6ii | 98.19 (6) | O1vi—Mn—Cs1ii | 105.66 (7) |
O4—Cs1—O6ii | 99.18 (6) | O6vii—Mn—Cs1ii | 43.30 (6) |
O6i—Cs1—O3ii | 100.72 (6) | O9v—Mn—Cs1ii | 137.83 (6) |
O4—Cs1—O3ii | 84.33 (6) | Cs1viii—Mn—Cs1ii | 58.220 (9) |
O6ii—Cs1—O3ii | 45.26 (6) | Cs1—Mn—Cs1ii | 114.752 (11) |
O6i—Cs1—O9 | 137.64 (6) | O6—P1—O3 | 107.41 (13) |
O4—Cs1—O9 | 45.25 (6) | O6—P1—O5 | 112.67 (14) |
O6ii—Cs1—O9 | 105.51 (6) | O3—P1—O5 | 111.60 (14) |
O3ii—Cs1—O9 | 120.94 (6) | O6—P1—O2 | 108.91 (14) |
O6i—Cs1—O8iii | 91.18 (6) | O3—P1—O2 | 108.01 (14) |
O4—Cs1—O8iii | 77.41 (6) | O5—P1—O2 | 108.11 (13) |
O6ii—Cs1—O8iii | 93.45 (6) | O6—P1—Cs1v | 57.12 (10) |
O3ii—Cs1—O8iii | 48.43 (6) | O3—P1—Cs1v | 93.80 (10) |
O9—Cs1—O8iii | 121.21 (6) | O5—P1—Cs1v | 154.59 (10) |
O6i—Cs1—O2i | 46.05 (6) | O2—P1—Cs1v | 60.95 (9) |
O4—Cs1—O2i | 129.85 (6) | O6—P1—Cs1ix | 53.38 (9) |
O6ii—Cs1—O2i | 119.60 (6) | O3—P1—Cs1ix | 54.03 (9) |
O3ii—Cs1—O2i | 145.55 (6) | O5—P1—Cs1ix | 128.99 (10) |
O9—Cs1—O2i | 91.59 (6) | O2—P1—Cs1ix | 122.89 (9) |
O8iii—Cs1—O2i | 125.93 (6) | Cs1v—P1—Cs1ix | 66.622 (15) |
O6i—Cs1—O2 | 157.68 (6) | O6—P1—Cs1iv | 96.15 (10) |
O4—Cs1—O2 | 42.27 (6) | O3—P1—Cs1iv | 77.45 (10) |
O6ii—Cs1—O2 | 66.64 (6) | O5—P1—Cs1iv | 45.98 (9) |
O3ii—Cs1—O2 | 80.50 (6) | O2—P1—Cs1iv | 150.66 (9) |
O9—Cs1—O2 | 42.82 (6) | Cs1v—P1—Cs1iv | 148.38 (2) |
O8iii—Cs1—O2 | 105.48 (6) | Cs1ix—P1—Cs1iv | 84.192 (17) |
O2i—Cs1—O2 | 125.96 (5) | O8—P2—O1 | 112.83 (14) |
O6i—Cs1—O1iii | 55.15 (6) | O8—P2—O4 | 107.83 (14) |
O4—Cs1—O1iii | 106.20 (6) | O1—P2—O4 | 106.78 (13) |
O6ii—Cs1—O1iii | 121.86 (6) | O8—P2—O7iii | 111.38 (13) |
O3ii—Cs1—O1iii | 86.09 (6) | O1—P2—O7iii | 111.28 (13) |
O9—Cs1—O1iii | 129.45 (6) | O4—P2—O7iii | 106.36 (13) |
O8iii—Cs1—O1iii | 45.50 (6) | O8—P2—Cs1x | 56.78 (9) |
O2i—Cs1—O1iii | 80.45 (6) | O1—P2—Cs1x | 59.89 (10) |
O2—Cs1—O1iii | 146.53 (6) | O4—P2—Cs1x | 104.16 (10) |
O6i—Cs1—O5iv | 94.11 (6) | O7iii—P2—Cs1x | 149.45 (9) |
O4—Cs1—O5iv | 105.02 (6) | O8—P2—Cs1 | 110.34 (10) |
O6ii—Cs1—O5iv | 50.40 (6) | O1—P2—Cs1 | 134.57 (10) |
O3ii—Cs1—O5iv | 95.51 (6) | O4—P2—Cs1 | 45.12 (9) |
O9—Cs1—O5iv | 75.83 (6) | O7iii—P2—Cs1 | 63.48 (9) |
O8iii—Cs1—O5iv | 143.85 (6) | Cs1x—P2—Cs1 | 145.08 (2) |
O2i—Cs1—O5iv | 80.86 (6) | O9—B—O2 | 107.5 (3) |
O2—Cs1—O5iv | 63.67 (6) | O9—B—O4 | 113.3 (3) |
O1iii—Cs1—O5iv | 148.74 (6) | O2—B—O4 | 103.0 (3) |
O6i—Cs1—B | 162.67 (8) | O9—B—O7 | 111.1 (3) |
O4—Cs1—B | 25.65 (7) | O2—B—O7 | 112.5 (3) |
O6ii—Cs1—B | 91.82 (8) | O4—B—O7 | 109.2 (3) |
O3ii—Cs1—B | 96.38 (8) | O9—B—Cs1 | 69.33 (17) |
O9—Cs1—B | 25.03 (8) | O2—B—Cs1 | 70.89 (17) |
O8iii—Cs1—B | 102.35 (8) | O4—B—Cs1 | 67.21 (16) |
O2i—Cs1—B | 116.62 (8) | O7—B—Cs1 | 175.9 (2) |
O2—Cs1—B | 25.34 (7) | O9—B—Cs1v | 159.2 (2) |
O1iii—Cs1—B | 129.57 (7) | O2—B—Cs1v | 52.83 (15) |
O5iv—Cs1—B | 81.39 (7) | O4—B—Cs1v | 70.14 (17) |
O6i—Cs1—O7iii | 117.69 (6) | O7—B—Cs1v | 85.56 (18) |
O4—Cs1—O7iii | 42.20 (5) | Cs1—B—Cs1v | 94.96 (9) |
O6ii—Cs1—O7iii | 128.77 (6) | P2—O1—Mnvi | 130.02 (15) |
O3ii—Cs1—O7iii | 90.55 (6) | P2—O1—Cs1x | 96.67 (11) |
O9—Cs1—O7iii | 72.34 (6) | Mnvi—O1—Cs1x | 100.88 (9) |
O8iii—Cs1—O7iii | 53.42 (6) | B—O2—P1 | 126.7 (2) |
O2i—Cs1—O7iii | 111.64 (6) | B—O2—Cs1v | 105.94 (19) |
O2—Cs1—O7iii | 84.47 (5) | P1—O2—Cs1v | 94.09 (10) |
O1iii—Cs1—O7iii | 65.02 (5) | B—O2—Cs1 | 83.77 (18) |
O5iv—Cs1—O7iii | 145.91 (6) | P1—O2—Cs1 | 132.51 (12) |
B—Cs1—O7iii | 64.59 (7) | Cs1v—O2—Cs1 | 113.00 (7) |
O5v—Mn—O3ii | 93.50 (11) | P1—O3—Mnix | 142.91 (15) |
O5v—Mn—O8iii | 178.14 (11) | P1—O3—Cs1ix | 103.21 (11) |
O3ii—Mn—O8iii | 87.04 (10) | Mnix—O3—Cs1ix | 113.62 (9) |
O5v—Mn—O1vi | 90.16 (11) | B—O4—P2 | 130.8 (2) |
O3ii—Mn—O1vi | 169.79 (11) | B—O4—Cs1 | 87.14 (18) |
O8iii—Mn—O1vi | 89.02 (10) | P2—O4—Cs1 | 114.49 (12) |
O5v—Mn—O6vii | 88.50 (10) | B—O4—Cs1v | 87.60 (18) |
O3ii—Mn—O6vii | 93.91 (10) | P2—O4—Cs1v | 124.25 (12) |
O8iii—Mn—O6vii | 93.23 (10) | Cs1—O4—Cs1v | 104.41 (6) |
O1vi—Mn—O6vii | 95.71 (10) | P1—O5—Mni | 134.97 (15) |
O5v—Mn—O9v | 91.76 (10) | P1—O5—Cs1iv | 114.85 (11) |
O3ii—Mn—O9v | 89.40 (10) | Mni—O5—Cs1iv | 107.88 (9) |
O8iii—Mn—O9v | 86.47 (10) | P1—O6—Mnxi | 141.64 (15) |
O1vi—Mn—O9v | 80.95 (10) | P1—O6—Cs1v | 99.15 (12) |
O6vii—Mn—O9v | 176.65 (10) | Mnxi—O6—Cs1v | 102.86 (9) |
O5v—Mn—Cs1viii | 73.57 (8) | P1—O6—Cs1ix | 104.12 (11) |
O3ii—Mn—Cs1viii | 138.55 (8) | Mnxi—O6—Cs1ix | 109.79 (9) |
O8iii—Mn—Cs1viii | 107.16 (7) | Cs1v—O6—Cs1ix | 81.81 (6) |
O1vi—Mn—Cs1viii | 51.66 (7) | B—O7—P2x | 131.9 (2) |
O6vii—Mn—Cs1viii | 47.73 (7) | B—O7—Cs1x | 124.75 (18) |
O9v—Mn—Cs1viii | 129.24 (6) | P2x—O7—Cs1x | 94.06 (10) |
O5v—Mn—Cs1 | 135.87 (8) | P2—O8—Mnx | 139.31 (15) |
O3ii—Mn—Cs1 | 42.55 (7) | P2—O8—Cs1x | 100.12 (11) |
O8iii—Mn—Cs1 | 44.55 (7) | Mnx—O8—Cs1x | 110.82 (10) |
O1vi—Mn—Cs1 | 132.36 (7) | B—O9—Mni | 111.0 (2) |
O6vii—Mn—Cs1 | 96.79 (7) | B—O9—Cs1 | 85.64 (18) |
O9v—Mn—Cs1 | 85.34 (6) | Mni—O9—Cs1 | 121.11 (9) |
Cs1viii—Mn—Cs1 | 138.181 (13) | B—O9—H | 118 (4) |
O5v—Mn—Cs1ii | 47.53 (7) | Mni—O9—H | 116 (4) |
O3ii—Mn—Cs1ii | 83.74 (7) | Cs1—O9—H | 102 (4) |
Symmetry codes: (i) x, −y+1/2, z−1/2; (ii) −x, y+1/2, −z+1/2; (iii) −x+1, y+1/2, −z+1/2; (iv) −x, −y, −z; (v) x, −y+1/2, z+1/2; (vi) −x+1, −y+1, −z+1; (vii) x, y+1, z; (viii) x, −y+3/2, z+1/2; (ix) −x, y−1/2, −z+1/2; (x) −x+1, y−1/2, −z+1/2; (xi) x, y−1, z. |
Hydrogen-bond geometry (Å, º) top
D—H···A | D—H | H···A | D···A | D—H···A |
O9—H···O9xii | 0.88 (1) | 2.48 (4) | 3.215 (5) | 141 (5) |
Symmetry code: (xii) −x+1, −y, −z. |
Subscribe to Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials
The full text of this article is available to subscribers to the journal.
If you have already registered and are using a computer listed in your registration details, please email
support@iucr.org for assistance.