Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229618006034/lf3074sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S2053229618006034/lf3074Isup2.hkl |
CCDC reference: 1838351
Data collection: CrysAlis PRO (Agilent, 2012); cell refinement: CrysAlis PRO (Agilent, 2012); data reduction: CrysAlis PRO (Agilent, 2012); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2016 (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: SHELXL2016 (Sheldrick, 2015b).
RbMn4(PO3)4 | Dx = 3.675 Mg m−3 |
Mr = 590.13 | Mo Kα radiation, λ = 0.71073 Å |
Orthorhombic, Pnnm | Cell parameters from 9905 reflections |
a = 16.746 (8) Å | θ = 3.2–32.5° |
b = 9.877 (3) Å | µ = 9.68 mm−1 |
c = 6.4492 (10) Å | T = 293 K |
V = 1066.6 (6) Å3 | Prism, colorless |
Z = 4 | 0.34 × 0.15 × 0.09 mm |
F(000) = 1112 |
Agilent Xcalibur Sapphire3 diffractometer | 1679 independent reflections |
Radiation source: Enhance (Mo) X-ray Source | 1653 reflections with I > 2σ(I) |
Detector resolution: 16.0630 pixels mm-1 | Rint = 0.039 |
ω scans | θmax = 30.0°, θmin = 3.2° |
Absorption correction: gaussian (CrysAlis PRO; Agilent, 2012) | h = −23→23 |
Tmin = 0.096, Tmax = 0.522 | k = −13→13 |
19493 measured reflections | l = −9→9 |
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)] = 0.024 | w = 1/[σ2(Fo2) + (0.019P)2 + 2.4P] where P = (Fo2 + 2Fc2)/3 |
wR(F2) = 0.054 | (Δ/σ)max < 0.001 |
S = 1.16 | Δρmax = 1.31 e Å−3 |
1679 reflections | Δρmin = −1.45 e Å−3 |
110 parameters | Extinction correction: SHELXL2016 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
0 restraints | Extinction coefficient: 0.0150 (4) |
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. |
x | y | z | Uiso*/Ueq | ||
Rb | 0.46839 (2) | 0.29491 (4) | 0.000000 | 0.02093 (11) | |
Mn1 | 0.09562 (3) | 0.54336 (5) | 0.000000 | 0.00788 (11) | |
Mn2 | 0.14050 (3) | 0.97640 (5) | 0.000000 | 0.00848 (11) | |
Mn3 | 0.20370 (2) | 0.24846 (3) | 0.25238 (6) | 0.00975 (10) | |
P1 | 0.28193 (5) | 0.45764 (8) | 0.000000 | 0.00602 (15) | |
P2 | 0.03713 (5) | 0.21432 (8) | 0.000000 | 0.00721 (16) | |
P3 | 0.33131 (5) | 0.04178 (8) | 0.000000 | 0.00614 (15) | |
O1 | 0.24652 (13) | 0.1128 (2) | 0.000000 | 0.0088 (4) | |
O2 | 0.31545 (15) | −0.1136 (2) | 0.000000 | 0.0112 (5) | |
O3 | 0.19573 (13) | 0.3950 (2) | 0.000000 | 0.0086 (4) | |
O4 | 0.27374 (15) | 0.6132 (2) | 0.000000 | 0.0105 (4) | |
O5 | −0.04417 (14) | 0.1482 (3) | 0.000000 | 0.0163 (5) | |
O6 | 0.32168 (10) | 0.40572 (17) | 0.1972 (3) | 0.0123 (3) | |
O7 | 0.37533 (10) | 0.08437 (17) | 0.1943 (3) | 0.0121 (3) | |
O8 | 0.08752 (10) | 0.16968 (19) | 0.1886 (3) | 0.0151 (4) | |
O9 | 0.02312 (14) | 0.3680 (2) | 0.000000 | 0.0150 (5) |
U11 | U22 | U33 | U12 | U13 | U23 | |
Rb | 0.01467 (17) | 0.0315 (2) | 0.01658 (18) | −0.00685 (14) | 0.000 | 0.000 |
Mn1 | 0.0069 (2) | 0.0092 (2) | 0.0075 (2) | 0.00049 (16) | 0.000 | 0.000 |
Mn2 | 0.0073 (2) | 0.0086 (2) | 0.0096 (2) | −0.00197 (16) | 0.000 | 0.000 |
Mn3 | 0.01430 (18) | 0.00802 (16) | 0.00694 (16) | 0.00027 (12) | −0.00095 (12) | 0.00030 (12) |
P1 | 0.0067 (3) | 0.0053 (3) | 0.0061 (3) | −0.0007 (3) | 0.000 | 0.000 |
P2 | 0.0047 (3) | 0.0064 (3) | 0.0105 (4) | −0.0003 (3) | 0.000 | 0.000 |
P3 | 0.0065 (3) | 0.0061 (3) | 0.0058 (3) | 0.0000 (3) | 0.000 | 0.000 |
O1 | 0.0077 (10) | 0.0077 (10) | 0.0110 (10) | 0.0033 (8) | 0.000 | 0.000 |
O2 | 0.0196 (12) | 0.0047 (10) | 0.0093 (11) | −0.0003 (9) | 0.000 | 0.000 |
O3 | 0.0068 (10) | 0.0063 (10) | 0.0127 (11) | −0.0006 (8) | 0.000 | 0.000 |
O4 | 0.0166 (11) | 0.0063 (10) | 0.0085 (10) | −0.0022 (8) | 0.000 | 0.000 |
O5 | 0.0079 (11) | 0.0150 (12) | 0.0261 (14) | −0.0064 (9) | 0.000 | 0.000 |
O6 | 0.0144 (8) | 0.0139 (8) | 0.0087 (7) | 0.0026 (6) | −0.0034 (6) | −0.0002 (6) |
O7 | 0.0139 (8) | 0.0139 (8) | 0.0083 (7) | −0.0038 (6) | −0.0033 (6) | 0.0004 (6) |
O8 | 0.0102 (8) | 0.0206 (9) | 0.0145 (8) | −0.0001 (6) | −0.0024 (6) | 0.0068 (7) |
O9 | 0.0087 (11) | 0.0075 (10) | 0.0288 (14) | 0.0009 (8) | 0.000 | 0.000 |
Rb—O8i | 2.852 (2) | Mn2—O8ix | 2.431 (2) |
Rb—O8ii | 2.852 (2) | Mn2—P2viii | 2.9186 (12) |
Rb—O7iii | 2.8850 (18) | Mn3—O4x | 2.1163 (16) |
Rb—O7 | 2.8850 (18) | Mn3—O2xi | 2.1236 (16) |
Rb—O6iii | 2.975 (2) | Mn3—O8 | 2.1353 (19) |
Rb—O6 | 2.975 (2) | Mn3—O3 | 2.1824 (15) |
Rb—O5i | 3.2800 (7) | Mn3—O1 | 2.2269 (16) |
Rb—O5iv | 3.2800 (7) | Mn3—P1 | 2.9383 (9) |
Rb—P3 | 3.3940 (13) | Mn3—Mn3xii | 3.1938 (9) |
Rb—P2i | 3.4251 (6) | P1—O6iii | 1.5241 (17) |
Rb—P2iv | 3.4251 (6) | P1—O6 | 1.5241 (17) |
Rb—P1 | 3.5117 (16) | P1—O4 | 1.542 (2) |
Mn1—O7v | 2.0704 (17) | P1—O3 | 1.570 (2) |
Mn1—O7vi | 2.0704 (17) | P2—O5 | 1.510 (3) |
Mn1—O9 | 2.115 (3) | P2—O9 | 1.536 (3) |
Mn1—O9vii | 2.172 (3) | P2—O8iii | 1.5445 (18) |
Mn1—O3 | 2.226 (2) | P2—O8 | 1.5445 (18) |
Mn2—O5vii | 2.029 (3) | P3—O7 | 1.5137 (17) |
Mn2—O6vi | 2.1687 (17) | P3—O7iii | 1.5137 (17) |
Mn2—O6v | 2.1687 (17) | P3—O2 | 1.557 (2) |
Mn2—O1viii | 2.229 (2) | P3—O1 | 1.584 (2) |
Mn2—O8viii | 2.431 (2) | ||
O8i—Rb—O8ii | 89.52 (8) | P2viii—Mn2—Rbxi | 95.04 (2) |
O8i—Rb—O7iii | 140.54 (5) | Rbvi—Mn2—Rbxi | 103.18 (2) |
O8ii—Rb—O7iii | 99.22 (5) | O4x—Mn3—O2xi | 82.22 (7) |
O8i—Rb—O7 | 99.22 (5) | O4x—Mn3—O8 | 94.47 (8) |
O8ii—Rb—O7 | 140.54 (5) | O2xi—Mn3—O8 | 103.96 (9) |
O7iii—Rb—O7 | 51.50 (7) | O4x—Mn3—O3 | 173.01 (9) |
O8i—Rb—O6iii | 146.46 (5) | O2xi—Mn3—O3 | 97.24 (7) |
O8ii—Rb—O6iii | 103.39 (5) | O8—Mn3—O3 | 92.42 (8) |
O7iii—Rb—O6iii | 68.50 (5) | O4x—Mn3—O1 | 96.55 (7) |
O7—Rb—O6iii | 90.27 (6) | O2xi—Mn3—O1 | 169.86 (9) |
O8i—Rb—O6 | 103.39 (5) | O8—Mn3—O1 | 86.17 (8) |
O8ii—Rb—O6 | 146.46 (5) | O3—Mn3—O1 | 82.74 (7) |
O7iii—Rb—O6 | 90.28 (6) | O4x—Mn3—P1 | 141.49 (7) |
O7—Rb—O6 | 68.49 (5) | O2xi—Mn3—P1 | 91.87 (6) |
O6iii—Rb—O6 | 50.61 (7) | O8—Mn3—P1 | 123.75 (5) |
O8i—Rb—O5i | 48.06 (6) | O3—Mn3—P1 | 31.54 (6) |
O8ii—Rb—O5i | 135.73 (6) | O1—Mn3—P1 | 82.80 (6) |
O7iii—Rb—O5i | 121.07 (6) | O4x—Mn3—Mn3xii | 41.01 (5) |
O7—Rb—O5i | 70.23 (6) | O2xi—Mn3—Mn3xii | 41.24 (5) |
O6iii—Rb—O5i | 107.71 (5) | O8—Mn3—Mn3xii | 101.11 (5) |
O6—Rb—O5i | 57.57 (5) | O3—Mn3—Mn3xii | 138.23 (5) |
O8i—Rb—O5iv | 135.73 (6) | O1—Mn3—Mn3xii | 136.96 (4) |
O8ii—Rb—O5iv | 48.06 (6) | P1—Mn3—Mn3xii | 123.639 (13) |
O7iii—Rb—O5iv | 70.23 (6) | O4x—Mn3—Rbxiii | 79.59 (7) |
O7—Rb—O5iv | 121.07 (6) | O2xi—Mn3—Rbxiii | 69.15 (7) |
O6iii—Rb—O5iv | 57.57 (5) | O8—Mn3—Rbxiii | 36.42 (5) |
O6—Rb—O5iv | 107.71 (5) | O3—Mn3—Rbxiii | 106.78 (6) |
O5i—Rb—O5iv | 158.91 (9) | O1—Mn3—Rbxiii | 120.64 (6) |
O8i—Rb—P3 | 124.29 (4) | P1—Mn3—Rbxiii | 133.52 (2) |
O8ii—Rb—P3 | 124.29 (4) | Mn3xii—Mn3—Rbxiii | 68.057 (11) |
O7iii—Rb—P3 | 26.33 (3) | O6iii—P1—O6 | 113.08 (14) |
O7—Rb—P3 | 26.33 (3) | O6iii—P1—O4 | 111.96 (8) |
O6iii—Rb—P3 | 73.29 (4) | O6—P1—O4 | 111.96 (8) |
O6—Rb—P3 | 73.29 (5) | O6iii—P1—O3 | 105.60 (9) |
O5i—Rb—P3 | 94.75 (5) | O6—P1—O3 | 105.60 (9) |
O5iv—Rb—P3 | 94.75 (5) | O4—P1—O3 | 108.09 (13) |
O8i—Rb—P2i | 26.53 (4) | O6iii—P1—Mn3iii | 59.73 (7) |
O8ii—Rb—P2i | 115.54 (5) | O6—P1—Mn3iii | 114.85 (8) |
O7iii—Rb—P2i | 124.84 (4) | O4—P1—Mn3iii | 131.36 (7) |
O7—Rb—P2i | 75.72 (4) | O3—P1—Mn3iii | 46.64 (6) |
O6iii—Rb—P2i | 133.61 (4) | O6iii—P1—Mn3 | 114.85 (8) |
O6—Rb—P2i | 83.39 (4) | O6—P1—Mn3 | 59.73 (7) |
O5i—Rb—P2i | 25.92 (4) | O4—P1—Mn3 | 131.36 (7) |
O5iv—Rb—P2i | 162.11 (5) | O3—P1—Mn3 | 46.63 (6) |
P3—Rb—P2i | 101.987 (18) | Mn3iii—P1—Mn3 | 67.28 (3) |
O8i—Rb—P2iv | 115.54 (5) | O6iii—P1—Rb | 57.16 (7) |
O8ii—Rb—P2iv | 26.53 (4) | O6—P1—Rb | 57.16 (7) |
O7iii—Rb—P2iv | 75.72 (4) | O4—P1—Rb | 122.33 (10) |
O7—Rb—P2iv | 124.84 (4) | O3—P1—Rb | 129.58 (9) |
O6iii—Rb—P2iv | 83.39 (4) | Mn3iii—P1—Rb | 94.28 (3) |
O6—Rb—P2iv | 133.61 (4) | Mn3—P1—Rb | 94.28 (3) |
O5i—Rb—P2iv | 162.11 (5) | O5—P2—O9 | 106.85 (14) |
O5iv—Rb—P2iv | 25.92 (4) | O5—P2—O8iii | 111.66 (9) |
P3—Rb—P2iv | 101.987 (18) | O9—P2—O8iii | 111.44 (9) |
P2i—Rb—P2iv | 140.59 (3) | O5—P2—O8 | 111.66 (9) |
O8i—Rb—P1 | 124.46 (4) | O9—P2—O8 | 111.44 (9) |
O8ii—Rb—P1 | 124.46 (4) | O8iii—P2—O8 | 103.89 (15) |
O7iii—Rb—P1 | 81.35 (5) | O5—P2—Mn2xiv | 100.73 (11) |
O7—Rb—P1 | 81.35 (5) | O9—P2—Mn2xiv | 152.41 (10) |
O6iii—Rb—P1 | 25.49 (3) | O8iii—P2—Mn2xiv | 56.37 (8) |
O6—Rb—P1 | 25.50 (3) | O8—P2—Mn2xiv | 56.37 (8) |
O5i—Rb—P1 | 82.21 (4) | O5—P2—Rbxv | 71.67 (2) |
O5iv—Rb—P1 | 82.21 (4) | O9—P2—Rbxv | 88.57 (3) |
P3—Rb—P1 | 74.68 (4) | O8iii—P2—Rbxv | 55.58 (7) |
P2i—Rb—P1 | 108.121 (17) | O8—P2—Rbxv | 156.54 (8) |
P2iv—Rb—P1 | 108.121 (17) | Mn2xiv—P2—Rbxv | 100.246 (18) |
O7v—Mn1—O7vi | 144.40 (10) | O5—P2—Rbxiii | 71.67 (2) |
O7v—Mn1—O9 | 107.16 (5) | O9—P2—Rbxiii | 88.57 (3) |
O7vi—Mn1—O9 | 107.16 (5) | O8iii—P2—Rbxiii | 156.54 (8) |
O7v—Mn1—O9vii | 97.83 (5) | O8—P2—Rbxiii | 55.58 (7) |
O7vi—Mn1—O9vii | 97.83 (5) | Mn2xiv—P2—Rbxiii | 100.246 (18) |
O9—Mn1—O9vii | 78.73 (10) | Rbxv—P2—Rbxiii | 140.59 (3) |
O7v—Mn1—O3 | 87.24 (5) | O7—P3—O7iii | 111.79 (14) |
O7vi—Mn1—O3 | 87.24 (5) | O7—P3—O2 | 110.91 (8) |
O9—Mn1—O3 | 83.88 (9) | O7iii—P3—O2 | 110.91 (8) |
O9vii—Mn1—O3 | 162.61 (9) | O7—P3—O1 | 108.28 (9) |
O7v—Mn1—Rbxi | 38.28 (5) | O7iii—P3—O1 | 108.28 (9) |
O7vi—Mn1—Rbxi | 132.35 (5) | O2—P3—O1 | 106.46 (13) |
O9—Mn1—Rbxi | 109.70 (4) | O7—P3—Rb | 57.72 (7) |
O9vii—Mn1—Rbxi | 61.91 (3) | O7iii—P3—Rb | 57.72 (7) |
O3—Mn1—Rbxi | 125.46 (2) | O2—P3—Rb | 147.26 (10) |
O7v—Mn1—Rbvi | 132.35 (5) | O1—P3—Rb | 106.27 (10) |
O7vi—Mn1—Rbvi | 38.28 (5) | P3—O1—Mn3iii | 123.72 (7) |
O9—Mn1—Rbvi | 109.70 (4) | P3—O1—Mn3 | 123.72 (7) |
O9vii—Mn1—Rbvi | 61.91 (3) | Mn3iii—O1—Mn3 | 93.93 (9) |
O3—Mn1—Rbvi | 125.46 (2) | P3—O1—Mn2xiv | 116.53 (13) |
Rbxi—Mn1—Rbvi | 100.00 (2) | Mn3iii—O1—Mn2xiv | 96.16 (7) |
O5vii—Mn2—O6vi | 92.12 (6) | Mn3—O1—Mn2xiv | 96.16 (7) |
O5vii—Mn2—O6v | 92.12 (6) | P3—O2—Mn3xvi | 131.15 (5) |
O6vi—Mn2—O6v | 128.47 (10) | P3—O2—Mn3xvii | 131.15 (5) |
O5vii—Mn2—O1viii | 179.86 (10) | Mn3xvi—O2—Mn3xvii | 97.52 (10) |
O6vi—Mn2—O1viii | 87.82 (5) | P1—O3—Mn3 | 101.83 (9) |
O6v—Mn2—O1viii | 87.82 (5) | P1—O3—Mn3iii | 101.82 (8) |
O5vii—Mn2—O8viii | 100.73 (8) | Mn3—O3—Mn3iii | 96.46 (9) |
O6vi—Mn2—O8viii | 144.08 (7) | P1—O3—Mn1 | 115.66 (12) |
O6v—Mn2—O8viii | 84.77 (6) | Mn3—O3—Mn1 | 118.85 (7) |
O1viii—Mn2—O8viii | 79.40 (7) | Mn3iii—O3—Mn1 | 118.85 (7) |
O5vii—Mn2—O8ix | 100.73 (8) | P1—O4—Mn3v | 127.82 (7) |
O6vi—Mn2—O8ix | 84.77 (6) | P1—O4—Mn3vi | 127.82 (7) |
O6v—Mn2—O8ix | 144.08 (7) | Mn3v—O4—Mn3vi | 97.98 (10) |
O1viii—Mn2—O8ix | 79.40 (7) | P2—O5—Mn2vii | 168.31 (18) |
O8viii—Mn2—O8ix | 60.03 (9) | P2—O5—Rbxiii | 82.42 (4) |
O5vii—Mn2—P2viii | 90.96 (8) | Mn2vii—O5—Rbxiii | 98.91 (4) |
O6vi—Mn2—P2viii | 115.62 (5) | P2—O5—Rbxv | 82.42 (4) |
O6v—Mn2—P2viii | 115.62 (5) | Mn2vii—O5—Rbxv | 98.91 (4) |
O1viii—Mn2—P2viii | 89.19 (7) | Rbxiii—O5—Rbxv | 158.91 (9) |
O8viii—Mn2—P2viii | 31.94 (4) | P1—O6—Mn2x | 140.41 (11) |
O8ix—Mn2—P2viii | 31.94 (4) | P1—O6—Rb | 97.35 (8) |
O5vii—Mn2—Rbvi | 51.945 (14) | Mn2x—O6—Rb | 105.20 (6) |
O6vi—Mn2—Rbvi | 44.23 (5) | P3—O7—Mn1x | 148.04 (11) |
O6v—Mn2—Rbvi | 134.02 (5) | P3—O7—Rb | 95.95 (8) |
O1viii—Mn2—Rbvi | 128.041 (13) | Mn1x—O7—Rb | 115.33 (7) |
O8viii—Mn2—Rbvi | 124.91 (5) | P2—O8—Mn3 | 123.06 (11) |
O8ix—Mn2—Rbvi | 77.78 (5) | P2—O8—Mn2xiv | 91.70 (9) |
P2viii—Mn2—Rbvi | 95.04 (2) | Mn3—O8—Mn2xiv | 92.87 (7) |
O5vii—Mn2—Rbxi | 51.945 (14) | P2—O8—Rbxiii | 97.89 (8) |
O6vi—Mn2—Rbxi | 134.02 (5) | Mn3—O8—Rbxiii | 117.19 (8) |
O6v—Mn2—Rbxi | 44.23 (5) | Mn2xiv—O8—Rbxiii | 134.72 (7) |
O1viii—Mn2—Rbxi | 128.041 (13) | P2—O9—Mn1 | 136.18 (15) |
O8viii—Mn2—Rbxi | 77.78 (5) | P2—O9—Mn1vii | 122.54 (14) |
O8ix—Mn2—Rbxi | 124.91 (5) | Mn1—O9—Mn1vii | 101.27 (10) |
Symmetry codes: (i) x+1/2, −y+1/2, −z+1/2; (ii) x+1/2, −y+1/2, z−1/2; (iii) x, y, −z; (iv) x+1/2, −y+1/2, −z−1/2; (v) −x+1/2, y+1/2, −z+1/2; (vi) −x+1/2, y+1/2, z−1/2; (vii) −x, −y+1, −z; (viii) x, y+1, z; (ix) x, y+1, −z; (x) −x+1/2, y−1/2, z+1/2; (xi) −x+1/2, y+1/2, z+1/2; (xii) x, y, −z+1; (xiii) x−1/2, −y+1/2, −z+1/2; (xiv) x, y−1, z; (xv) x−1/2, −y+1/2, −z−1/2; (xvi) −x+1/2, y−1/2, z−1/2; (xvii) −x+1/2, y−1/2, −z+1/2. |
Symbols ↓×2 and ×2→ indicate a multiplication of the corresponding contribution in the columns or rows due to symmetry |
Atom | Rb | Mn1 | Mn2 | Mn3 | P1 | P2 | P3 | Σ |
O1 | 0.305 | 0.307×2→ | 1.087 | 2.01 | ||||
O2 | 0.404×2→ | 1.170 | 1.98 | |||||
O3 | 0.308 | 0.347×2→ | 1.129 | 2.13 | ||||
O4 | 0.414×2→ | 1.218 | 2.05 | |||||
O5 | 0.056×2↓ | 0.524 | 1.328 | 1.96 | ||||
O6 | 0.115×2↓ | 0.359×2↓ | 0.132 | 1.279×2↓ | 1.89 | |||
O7 | 0.143×2↓ | 0.469×2↓ | 1.314×2↓ | 1.93 | ||||
O8 | 0.154×2↓ | 0.177×2↓ | 0.394 | 1.208×2↓ | 1.93 | |||
O9 | 0.415, 0.356 | 1.238 | 2.01 | |||||
Σ | 0.94 | 2.02 | 1.90 | 2.00 | 4.91 | 4.98 | 4.89 |
Unit-cell parameters correspond to nonstandard settings of space groups D2h12 and D2h16. The space groups were converted in order to make the comparison of the structures easier. |
Compound | Unit-cell parameters | RM (Å) | RA (Å) | Radius ratio | Reference | |
a, b, c (Å); V (Å3) | RM/RA | |||||
Space group Pmnn (D2h12) | ||||||
1 | RbMn4(AsO4)3* | 6.552, 17.408, 10.109, 1153.0 | 0.80 | 1.47 | 0.54 | MacKay et al. (1996) |
2 | RbMn4(PO4)3** | 6.449, 16.746, 9.877, 1066.7 | 0.54 | This work | ||
3 | NH4Mn4(PO4)3 | 6.464, 16.745, 9.886, 1070.1 | 1.40 | 0.57 | Neeraj et al. (2002) | |
4 | NH4Fe4(PO4)3 | 6.301, 16.622, 9.800, 1026.4 | 0.74 | 0.53 | Sugiyama et al. (2009) | |
5 | KFe4(PO4)3 | 6.273, 16.513, 9.808, 1016.0 | 1.33 | 0.56 | Matvienko et al. (1981) | |
6 | KCo4(PO4)3*** | 6.166,16.482, 9.629, 978.6 | 0.72 | 0.54 | López et al. (2008) | |
7 | RbNi4(PO4)3 | 6.185, 16.346, 9.484, 958.8 | 0.69 | 1.47 | 0.47 | Im et al. (2014) |
8 | KNi4(PO4)3** | 6.155, 16.238, 9.491, 948.6 | 1.33 | 0.52 | Im et al. (2014) | |
9 | KMg4(PO4)3 | 6.171, 16.361, 9.562, 965.4 | 0.66 | 0.50 | Tomaszewski et al. (2005) | |
Space group Pmcn (D2h16) | ||||||
10 | KMn4(PO4)3 | 6.550, 16.028, 9.977, 1047.4 | 0.80 | 1.33 | 0.60 | Yakubovich et al. (1986) |
11 | NaMg4(PO4)3 | 6.345, 15.240, 9.883, 955.7 | 0.66 | 0.97 | 0.68 | Ben Amara et al. (1983) |
Space group Cmcm (D2h17) | ||||||
12 | NaNi4(PO4)3 | 6.357, 14.842, 9.892, 933.3 | 0.69 | 0.97 | 0.71 | Anderson et al. (1985) |
Space group P1121/n (C2h5) | ||||||
13 | NaCo4(PO4)3 | 6.339, 15.301, 9.867, 956.8 ? =91.05° | 0.72 | 0.97 | 0.74 | Baies et al. (2006) |
Notes: (*) T = 150 K; (**) also studied using powder diffraction; (***) powder data. |
Space group | Compound | Characteristics | Positions of cations | ||||||||
Cmcm | NaNi4(PO4)3 | Cation | Ni1 | Ni2 | P1 | P1 | Na | ||||
Wyckoff site | 8f | 8g | 8f | 4c | 4c | ||||||
Site symmetry | m | m | m | mm | mm | ||||||
Pmnn | RbMn4(PO4)3 | Cation | Mn1 | Mn2 | Mn3 | P1 | P2 | P3 | Rb | ||
Wyckoff site | 4g | 4g | 8h | 4g | 4g | 4g | 4g | ||||
Site symmetry | m | m | 1 | m | m | m | m | ||||
Pmcn | KMn4(PO4)3 | Cation | Mn1 | Mn2 | Mn3 | P1 | P2 | P3 | K | ||
Wyckoff site | 4c | 4c | 8d | 4c | 4c | 4c | 4c | ||||
Site symmetry | m | m | 1 | m | m | m | m | ||||
P1121/n | NaCo4(PO4)3 | Cation | Co1 | Co2 | Co3 | Co4 | P1 | P2 | P3 | Na1 | Na1 |
Wyckoff site | 4e | 4e | 4e | 4e | 4e | 4e | 4e | 4e | 4e | ||
Site symmetry | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 | 1 |
Interaction | path | Angle (°) | Distance (Å) | Value (K) |
J1 | Mn3—O—Mn3 | 97.99 & 97.53 | 3.193 | 6.0 |
J2 | Mn3—O—Mn3 | 93.93 & 96.47 | 3.254 | 5.5 |
J3 | Mn1—O—Mn1 | 101.26 | 3.315 | 2.8 |
J4 | Mn2—O—Mn3 | 96.15 | 3.315 | 5.3 |
J5 | Mn1—O—Mn3 | 118.85 | 3.796 | 7.0 |
J6 | Mn2—O—Mn3 | 107.34 | 3.798 | 1.5 |
J7 | Mn3—O—P—O—Mn3, Mn3—O—Mn2—O—Mn3 | 5.176 | 3.4 | |
J8 | Mn1—O—P—O—Mn1, Mn2—O—P—O—Mn2, Mn3-O-Mn3-O-Mn3 | 6.44 | 0.2 |