Literature DB >> 25161510

The solid solution K3.84Ni0.78Fe3.19(PO4)5.

Nataliia Yu Strutynska1, Ivan V Ogorodnyk1, Oksana V Livitska1, Vyacheslav N Baumer2, Nikolay S Slobodyanik1.   

Abstract

The title compound, tetra-potassium tetra-[nickel(II)/iron(III)] penta-kis-(orthophosphate), K3.84Ni0.78Fe3.19(PO4)5, has been obtained from a flux. The structure is isotypic with that of K4MgFe3(PO4)5. The three-dimensional framework is built up from (Ni/Fe)O5 trigonal bipyramids with a mixed Fe:Ni occupancy of 0.799 (8):0.196 (10) and isolated PO4 tetra-hedra, one of which is on a general position and one of which has -4.. site symmetry. Two K(+) cations are statistically occupied and are distributed over two positions in hexa-gonally shaped channels that run parallel to [001]. One K(+) cation [occupancy 0.73 (3)] is surrounded by nine O atoms, while the other K(+) cation [occupancy 0.23 (3)] is surrounded by eight O atoms.

Entities:  

Year:  2014        PMID： 25161510      PMCID： PMC4120600          DOI： 10.1107/S1600536814013609

Source DB:  PubMed          Journal:  Acta Crystallogr Sect E Struct Rep Online        ISSN： 1600-5368


Related literature

The structure of isotypic K4MgFe3(PO4)5 was determined by Hidouri et al. (2008 ▶). For applications of iron-containing phosphates, see: Barpanda et al. (2012 ▶); Fisher et al. (2008 ▶); Huang et al. (2005 ▶); Shih (2003 ▶); Trad et al. (2010 ▶). For the different coordination polyhedra of iron in the structures of these compounds, see: Hidouri et al. (2002 ▶, 2003 ▶). Lajmi et al. (2002 ▶). For crystal-space analysis using Voronoi–Dirichlet polyhedra, see Blatov et al. (1995 ▶). For related compounds, see: Strutynska et al. (2014 ▶).

Experimental

Crystal data

K3.84Ni0.78Fe3.19(PO4)5 M = 848.92 Tetragonal, a = 9.6622 (6) Å c = 9.380 (1) Å V = 875.70 (12) Å3 Z = 2 Mo Kα radiation μ = 4.90 mm−1 T = 293 K 0.12 × 0.10 × 0.05 mm

Data collection

Oxford Diffraction Xcalibur-3 diffractometer Absorption correction: multi-scan (Blessing, 1995 ▶) T min = 0.562, T max = 0.743 14788 measured reflections 1935 independent reflections 1771 reflections with I > 2σ(I) R int = 0.064

Refinement

R[F 2 > 2σ(F 2)] = 0.040 wR(F 2) = 0.095 S = 1.04 1935 reflections 82 parameters 1 restraint Δρmax = 1.02 e Å−3 Δρmin = −1.00 e Å−3 Absolute structure: Flack (1983 ▶), 829 Friedel pairs Absolute structure parameter: 0.02 (3) Data collection: CrysAlis CCD (Oxford Diffraction, 2006 ▶); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2006 ▶); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: DIAMOND (Brandenburg, 1999 ▶); software used to prepare material for publication: WinGX (Farrugia, 2012 ▶) and enCIFer (Allen et al., 2004 ▶). Crystal structure: contains datablock(s) global, I. DOI: 10.1107/S1600536814013609/wm5027sup1.cif Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536814013609/wm5027Isup2.hkl CCDC reference: 1007841 Additional supporting information: crystallographic information; 3D view; checkCIF report
K3.84Ni0.78Fe3.19(PO4)5Dx = 3.222 Mg m−3
Mr = 848.92Mo Kα radiation, λ = 0.71073 Å
Tetragonal, P421cCell parameters from 14788 reflections
Hall symbol: P -4 2 nθ = 3.0–35°
a = 9.6622 (6) ŵ = 4.90 mm−1
c = 9.380 (1) ÅT = 293 K
V = 875.70 (12) Å3Prism, yellow
Z = 20.12 × 0.10 × 0.05 mm
F(000) = 826
Oxford Diffraction Xcalibur-3 diffractometer1935 independent reflections
Radiation source: fine-focus sealed tube1771 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.064
φ and ω scansθmax = 35°, θmin = 3.0°
Absorption correction: multi-scan (Blessing, 1995)h = −15→15
Tmin = 0.562, Tmax = 0.743k = −15→15
14788 measured reflectionsl = −15→15
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.040w = 1/[σ2(Fo2) + (0.050P)2 + 0.8951P] where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.095(Δ/σ)max < 0.001
S = 1.04Δρmax = 1.02 e Å−3
1935 reflectionsΔρmin = −1.00 e Å−3
82 parametersAbsolute structure: Flack (1983), 829 Friedel pairs
1 restraintAbsolute structure parameter: 0.02 (3)
Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.
Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.
xyzUiso*/UeqOcc. (<1)
Fe10.07474 (5)0.81210 (5)0.21055 (5)0.01399 (11)0.799 (8)
Ni10.07474 (5)0.81210 (5)0.21055 (5)0.01399 (11)0.196 (10)
K1A0.0677 (6)0.3344 (4)0.5415 (10)0.0267 (8)0.73 (3)
K1B0.0837 (15)0.3284 (14)0.5131 (17)0.0267 (8)0.23 (3)
P1010.50.0138 (3)
P20.25560 (9)0.58266 (10)0.36473 (8)0.01535 (18)
O10.1268 (3)0.6356 (3)0.2843 (3)0.0238 (5)
O20.2226 (3)0.5930 (3)0.5217 (3)0.0245 (6)
O30.3798 (4)0.6706 (4)0.3236 (4)0.0361 (8)
O40.2718 (3)0.4322 (3)0.3226 (3)0.0289 (6)
O50.0560 (3)0.8822 (3)0.4074 (3)0.0204 (5)
U11U22U33U12U13U23
Fe10.0157 (2)0.0181 (2)0.00817 (16)0.00085 (16)−0.00043 (16)−0.00122 (15)
Ni10.0157 (2)0.0181 (2)0.00817 (16)0.00085 (16)−0.00043 (16)−0.00122 (15)
K1A0.0289 (10)0.0276 (6)0.0235 (18)−0.0078 (6)−0.0031 (11)0.0056 (9)
K1B0.0289 (10)0.0276 (6)0.0235 (18)−0.0078 (6)−0.0031 (11)0.0056 (9)
P10.0177 (5)0.0177 (5)0.0061 (6)000
P20.0180 (4)0.0198 (4)0.0083 (3)−0.0018 (3)0.0008 (3)−0.0018 (3)
O10.0294 (13)0.0228 (12)0.0191 (11)0.0015 (10)−0.0095 (11)0.0004 (10)
O20.0299 (13)0.0363 (15)0.0074 (9)0.0067 (13)−0.0033 (8)0.0001 (10)
O30.0270 (14)0.0427 (19)0.0385 (18)−0.0108 (14)0.0101 (13)−0.0073 (15)
O40.0402 (16)0.0222 (12)0.0243 (13)0.0091 (12)0.0056 (11)−0.0014 (11)
O50.0245 (13)0.0247 (12)0.0120 (9)0.0010 (10)0.0020 (9)−0.0054 (9)
Fe1—O11.908 (3)P1—K1Bxii3.277 (13)
Fe1—O4i1.908 (3)P1—K1Biv3.277 (13)
Fe1—O3ii1.918 (3)P1—K1Bxiii3.277 (13)
Fe1—O51.975 (2)P1—K1Bv3.277 (13)
Fe1—O2iii1.979 (3)P1—K1Aiv3.319 (4)
Fe1—K1Biv3.498 (14)P1—K1Axii3.319 (4)
Fe1—K1Av3.613 (4)P1—K1Axiii3.319 (4)
Fe1—K1Aiii3.672 (4)P1—K1Av3.319 (4)
Fe1—K1Aiv3.679 (7)P2—O21.510 (3)
Fe1—K1Bv3.707 (13)P2—O41.514 (3)
Fe1—K1Biii3.737 (13)P2—O31.520 (3)
Fe1—K1Bi3.914 (17)P2—O11.542 (3)
K1A—O5iv2.719 (5)P2—K1Axiv3.473 (9)
K1A—O5vi2.774 (5)P2—K1Bv3.493 (13)
K1A—O4vii2.830 (8)P2—K1Av3.573 (4)
K1A—O3vi2.862 (5)P2—K1Aiv3.626 (3)
K1A—O2iv2.898 (6)P2—K1Biv3.664 (13)
K1A—O22.919 (5)P2—K1Bxiv3.758 (16)
K1A—O43.000 (9)O1—K1Biv2.978 (13)
K1A—O1vii3.031 (10)O1—K1Axiv3.031 (10)
K1A—O1iv3.072 (6)O1—K1Aiv3.072 (6)
K1A—P1viii3.319 (4)O1—K1Bxiv3.339 (18)
K1A—P23.435 (6)O2—Ni1xv1.979 (3)
K1A—K1Aiv3.458 (10)O2—Fe1xv1.979 (3)
K1B—O5iv2.636 (13)O2—K1Aiv2.898 (6)
K1B—O42.739 (16)O2—K1Biv3.057 (15)
K1B—O5vi2.755 (13)O2—K1Bv3.303 (16)
K1B—O3vi2.869 (13)O3—Ni1xvi1.918 (3)
K1B—O22.889 (13)O3—Fe1xvi1.918 (3)
K1B—O1iv2.978 (13)O3—K1Av2.862 (5)
K1B—O2iv3.057 (15)O3—K1Bv2.869 (13)
K1B—O4vii3.065 (15)O4—Ni1xvii1.908 (3)
K1B—P23.276 (13)O4—Fe1xvii1.908 (3)
K1B—P1viii3.277 (13)O4—K1Axiv2.830 (8)
K1B—O2vi3.303 (16)O4—K1Bxiv3.065 (15)
K1B—O1vii3.339 (18)O5—K1Biv2.636 (13)
P1—O5ix1.531 (3)O5—K1Aiv2.719 (5)
P1—O51.531 (2)O5—K1Bv2.755 (13)
P1—O5x1.531 (3)O5—K1Av2.774 (5)
P1—O5xi1.531 (2)
O1—Fe1—O4i113.45 (13)O5x—P1—K1Biv56.8 (2)
O1—Fe1—O3ii113.43 (14)O5xi—P1—K1Biv130.8 (3)
O4i—Fe1—O3ii133.04 (15)K1Bxii—P1—K1Biv175.7 (5)
O1—Fe1—O589.54 (12)O5ix—P1—K1Bxiii130.8 (3)
O4i—Fe1—O590.85 (12)O5—P1—K1Bxiii120.3 (3)
O3ii—Fe1—O592.08 (13)O5x—P1—K1Bxiii52.3 (2)
O1—Fe1—O2iii84.85 (12)O5xi—P1—K1Bxiii56.8 (2)
O4i—Fe1—O2iii92.89 (13)K1Bxii—P1—K1Bxiii90.08 (2)
O3ii—Fe1—O2iii88.65 (13)K1Biv—P1—K1Bxiii90.08 (2)
O5—Fe1—O2iii174.16 (12)O5ix—P1—K1Bv52.3 (2)
O1—Fe1—K1Biv58.3 (3)O5—P1—K1Bv56.8 (2)
O4i—Fe1—K1Biv135.1 (3)O5x—P1—K1Bv130.8 (3)
O3ii—Fe1—K1Biv74.9 (3)O5xi—P1—K1Bv120.3 (3)
O5—Fe1—K1Biv48.3 (2)K1Bxii—P1—K1Bv90.08 (2)
O2iii—Fe1—K1Biv126.6 (2)K1Biv—P1—K1Bv90.08 (2)
O1—Fe1—K1Av82.58 (14)K1Bxiii—P1—K1Bv175.7 (5)
O4i—Fe1—K1Av50.96 (18)O5ix—P1—K1Aiv115.1 (2)
O3ii—Fe1—K1Av139.59 (13)O5—P1—K1Aiv54.03 (13)
O5—Fe1—K1Av49.57 (14)O5x—P1—K1Aiv56.12 (12)
O2iii—Fe1—K1Av130.90 (13)O5xi—P1—K1Aiv136.1 (2)
K1Biv—Fe1—K1Av84.63 (17)K1Bxii—P1—K1Aiv170.7 (4)
O1—Fe1—K1Aiii75.43 (16)K1Biv—P1—K1Aiv5.40 (18)
O4i—Fe1—K1Aiii144.29 (15)K1Bxiii—P1—K1Aiv93.1 (3)
O3ii—Fe1—K1Aiii50.43 (13)K1Bv—P1—K1Aiv87.4 (3)
O5—Fe1—K1Aiii124.50 (14)O5ix—P1—K1Axii56.12 (12)
O2iii—Fe1—K1Aiii52.34 (13)O5—P1—K1Axii136.1 (2)
K1Biv—Fe1—K1Aiii79.86 (19)O5x—P1—K1Axii115.1 (2)
K1Av—Fe1—K1Aiii157.50 (3)O5xi—P1—K1Axii54.03 (13)
O1—Fe1—K1Aiv56.57 (12)K1Bxii—P1—K1Axii5.40 (18)
O4i—Fe1—K1Aiv131.48 (15)K1Biv—P1—K1Axii170.7 (4)
O3ii—Fe1—K1Aiv78.87 (17)K1Bxiii—P1—K1Axii87.4 (3)
O5—Fe1—K1Aiv46.28 (11)K1Bv—P1—K1Axii93.1 (3)
O2iii—Fe1—K1Aiv128.36 (11)K1Aiv—P1—K1Axii166.5 (3)
K1Biv—Fe1—K1Aiv4.1 (2)O5ix—P1—K1Axiii136.1 (2)
K1Av—Fe1—K1Aiv80.81 (6)O5—P1—K1Axiii115.1 (2)
K1Aiii—Fe1—K1Aiv83.13 (5)O5x—P1—K1Axiii54.03 (13)
O1—Fe1—K1Bv79.3 (2)O5xi—P1—K1Axiii56.12 (12)
O4i—Fe1—K1Bv55.6 (3)K1Bxii—P1—K1Axiii93.1 (3)
O3ii—Fe1—K1Bv137.9 (2)K1Biv—P1—K1Axiii87.4 (3)
O5—Fe1—K1Bv46.6 (2)K1Bxiii—P1—K1Axiii5.40 (18)
O2iii—Fe1—K1Bv133.3 (2)K1Bv—P1—K1Axiii170.7 (4)
K1Biv—Fe1—K1Bv80.1 (2)K1Aiv—P1—K1Axiii90.79 (4)
K1Av—Fe1—K1Bv4.68 (18)K1Axii—P1—K1Axiii90.79 (4)
K1Aiii—Fe1—K1Bv153.49 (18)O5ix—P1—K1Av54.03 (13)
K1Aiv—Fe1—K1Bv76.22 (18)O5—P1—K1Av56.12 (12)
O1—Fe1—K1Biii79.6 (3)O5x—P1—K1Av136.1 (2)
O4i—Fe1—K1Biii140.6 (2)O5xi—P1—K1Av115.1 (2)
O3ii—Fe1—K1Biii49.0 (2)K1Bxii—P1—K1Av87.4 (3)
O5—Fe1—K1Biii127.4 (2)K1Biv—P1—K1Av93.1 (3)
O2iii—Fe1—K1Biii49.9 (2)K1Bxiii—P1—K1Av170.7 (4)
K1Biv—Fe1—K1Biii83.93 (9)K1Bv—P1—K1Av5.40 (18)
K1Av—Fe1—K1Biii162.0 (2)K1Aiv—P1—K1Av90.79 (4)
K1Aiii—Fe1—K1Biii4.74 (16)K1Axii—P1—K1Av90.79 (4)
K1Aiv—Fe1—K1Biii87.29 (19)K1Axiii—P1—K1Av166.5 (3)
K1Bv—Fe1—K1Biii158.14 (6)O2—P2—O4109.86 (17)
O1—Fe1—K1Bi90.4 (2)O2—P2—O3112.16 (19)
O4i—Fe1—K1Bi39.9 (2)O4—P2—O3112.85 (18)
O3ii—Fe1—K1Bi137.3 (2)O2—P2—O1106.56 (17)
O5—Fe1—K1Bi124.4 (2)O4—P2—O1105.92 (17)
O2iii—Fe1—K1Bi57.5 (2)O3—P2—O1109.10 (19)
K1Biv—Fe1—K1Bi145.0 (3)O2—P2—K1B61.9 (3)
K1Av—Fe1—K1Bi75.32 (18)O4—P2—K1B56.2 (3)
K1Aiii—Fe1—K1Bi109.1 (2)O3—P2—K1B158.0 (3)
K1Aiv—Fe1—K1Bi141.56 (17)O1—P2—K1B92.7 (3)
K1Bv—Fe1—K1Bi78.8 (2)O2—P2—K1A57.59 (18)
K1Biii—Fe1—K1Bi107.17 (6)O4—P2—K1A60.68 (19)
O5iv—K1A—O5vi53.88 (13)O3—P2—K1A158.44 (17)
O5iv—K1A—O4vii98.74 (17)O1—P2—K1A92.38 (12)
O5vi—K1A—O4vii59.16 (13)K1B—P2—K1A4.6 (2)
O5iv—K1A—O3vi135.3 (2)O2—P2—K1Axiv145.72 (14)
O5vi—K1A—O3vi85.30 (13)O4—P2—K1Axiv52.89 (13)
O4vii—K1A—O3vi69.10 (15)O3—P2—K1Axiv102.11 (15)
O5iv—K1A—O2iv74.39 (12)O1—P2—K1Axiv60.63 (14)
O5vi—K1A—O2iv114.49 (17)K1B—P2—K1Axiv86.0 (3)
O4vii—K1A—O2iv98.5 (3)K1A—P2—K1Axiv89.82 (9)
O3vi—K1A—O2iv147.9 (3)O2—P2—K1Bv70.2 (3)
O5iv—K1A—O2148.8 (4)O4—P2—K1Bv161.9 (3)
O5vi—K1A—O2138.7 (2)O3—P2—K1Bv53.7 (3)
O4vii—K1A—O2111.7 (2)O1—P2—K1Bv91.0 (2)
O3vi—K1A—O256.21 (11)K1B—P2—K1Bv130.91 (4)
O2iv—K1A—O2106.56 (15)K1A—P2—K1Bv126.3 (2)
O5iv—K1A—O4102.4 (3)K1Axiv—P2—K1Bv136.3 (3)
O5vi—K1A—O4108.0 (3)O2—P2—K1Av75.1 (2)
O4vii—K1A—O4138.76 (16)O4—P2—K1Av161.74 (15)
O3vi—K1A—O470.94 (17)O3—P2—K1Av50.65 (17)
O2iv—K1A—O4121.09 (19)O1—P2—K1Av88.79 (14)
O2—K1A—O449.42 (13)K1B—P2—K1Av135.4 (2)
O5iv—K1A—O1vii99.1 (2)K1A—P2—K1Av130.85 (3)
O5vi—K1A—O1vii95.9 (2)K1Axiv—P2—K1Av131.60 (16)
O4vii—K1A—O1vii49.06 (18)K1Bv—P2—K1Av4.92 (17)
O3vi—K1A—O1vii102.8 (3)O2—P2—K1Aiv50.0 (2)
O2iv—K1A—O1vii52.46 (16)O4—P2—K1Aiv114.87 (14)
O2—K1A—O1vii105.9 (2)O3—P2—K1Aiv132.28 (15)
O4—K1A—O1vii154.35 (18)O1—P2—K1Aiv57.0 (2)
O5iv—K1A—O1iv55.96 (12)K1B—P2—K1Aiv62.3 (3)
O5vi—K1A—O1iv109.51 (18)K1A—P2—K1Aiv58.56 (19)
O4vii—K1A—O1iv140.0 (2)K1Axiv—P2—K1Aiv106.02 (10)
O3vi—K1A—O1iv150.9 (3)K1Bv—P2—K1Aiv79.60 (18)
O2iv—K1A—O1iv48.28 (9)K1Av—P2—K1Aiv82.07 (11)
O2—K1A—O1iv100.54 (17)O2—P2—K1Biv54.9 (3)
O4—K1A—O1iv80.5 (2)O4—P2—K1Biv114.6 (2)
O1vii—K1A—O1iv100.48 (17)O3—P2—K1Biv132.2 (2)
O5iv—K1A—P1viii27.11 (6)O1—P2—K1Biv52.1 (3)
O5vi—K1A—P1viii27.26 (6)K1B—P2—K1Biv64.0 (5)
O4vii—K1A—P1viii75.89 (12)K1A—P2—K1Biv60.5 (3)
O3vi—K1A—P1viii112.04 (14)K1Axiv—P2—K1Biv101.87 (18)
O2iv—K1A—P1viii92.13 (12)K1Bv—P2—K1Biv80.7 (4)
O2—K1A—P1viii158.0 (3)K1Av—P2—K1Biv82.84 (15)
O4—K1A—P1viii110.9 (3)K1Aiv—P2—K1Biv4.89 (16)
O1vii—K1A—P1viii94.63 (17)O2—P2—K1Bxiv147.0 (2)
O1iv—K1A—P1viii83.06 (12)O4—P2—K1Bxiv51.9 (2)
O5iv—K1A—P2123.1 (3)O3—P2—K1Bxiv100.8 (2)
O5vi—K1A—P2131.9 (3)O1—P2—K1Bxiv62.5 (2)
O4vii—K1A—P2134.67 (15)K1B—P2—K1Bxiv86.7 (2)
O3vi—K1A—P268.87 (13)K1A—P2—K1Bxiv90.6 (2)
O2iv—K1A—P2108.16 (12)K1Axiv—P2—K1Bxiv2.1 (2)
O2—K1A—P225.89 (8)K1Bv—P2—K1Bxiv136.6 (3)
O4—K1A—P226.12 (7)K1Av—P2—K1Bxiv131.8 (3)
O1vii—K1A—P2128.24 (19)K1Aiv—P2—K1Bxiv108.05 (18)
O1iv—K1A—P283.01 (17)K1Biv—P2—K1Bxiv103.9 (3)
P1viii—K1A—P2136.7 (3)P2—O1—Fe1133.35 (16)
O5iv—K1A—K1Aiv123.1 (2)P2—O1—K1Biv103.7 (4)
O5vi—K1A—K1Aiv164.4 (3)Fe1—O1—K1Biv88.7 (3)
O4vii—K1A—K1Aiv109.62 (17)P2—O1—K1Axiv93.04 (15)
O3vi—K1A—K1Aiv101.10 (15)Fe1—O1—K1Axiv109.87 (14)
O2iv—K1A—K1Aiv53.81 (18)K1Biv—O1—K1Axiv134.6 (2)
O2—K1A—K1Aiv53.25 (10)P2—O1—K1Aiv98.1 (2)
O4—K1A—K1Aiv87.55 (11)Fe1—O1—K1Aiv92.22 (17)
O1vii—K1A—K1Aiv68.91 (12)K1Biv—O1—K1Aiv5.7 (2)
O1iv—K1A—K1Aiv71.40 (18)K1Axiv—O1—K1Aiv136.63 (15)
P1viii—K1A—K1Aiv145.7 (2)P2—O1—K1Bxiv93.3 (3)
P2—K1A—K1Aiv63.49 (9)Fe1—O1—K1Bxiv109.0 (2)
O5iv—K1B—O4112.2 (6)K1Biv—O1—K1Bxiv135.4 (4)
O5iv—K1B—O5vi54.9 (3)K1Axiv—O1—K1Bxiv1.0 (3)
O4—K1B—O5vi116.6 (6)K1Aiv—O1—K1Bxiv137.52 (19)
O5iv—K1B—O3vi139.3 (5)P2—O2—Ni1xv140.79 (19)
O4—K1B—O3vi74.7 (4)P2—O2—Fe1xv140.79 (19)
O5vi—K1B—O3vi85.5 (4)Ni1xv—O2—Fe1xv0.00 (3)
O5iv—K1B—O2158.7 (6)P2—O2—K1B90.7 (4)
O4—K1B—O252.1 (3)Ni1xv—O2—K1B98.6 (3)
O5vi—K1B—O2141.5 (5)Fe1xv—O2—K1B98.6 (3)
O3vi—K1B—O256.5 (3)P2—O2—K1Aiv106.4 (2)
O5iv—K1B—O1iv57.9 (3)Ni1xv—O2—K1Aiv112.8 (2)
O4—K1B—O1iv86.6 (4)Fe1xv—O2—K1Aiv112.8 (2)
O5vi—K1B—O1iv112.9 (4)K1B—O2—K1Aiv76.5 (3)
O3vi—K1B—O1iv158.5 (5)P2—O2—K1A96.5 (2)
O2—K1B—O1iv103.5 (4)Ni1xv—O2—K1A95.20 (17)
O5iv—K1B—O2iv72.9 (3)Fe1xv—O2—K1A95.20 (17)
O4—K1B—O2iv124.7 (5)K1B—O2—K1A6.2 (2)
O5vi—K1B—O2iv110.2 (5)K1Aiv—O2—K1A72.95 (18)
O3vi—K1B—O2iv138.1 (6)P2—O2—K1Biv101.2 (3)
O2—K1B—O2iv103.3 (4)Ni1xv—O2—K1Biv118.0 (3)
O1iv—K1B—O2iv47.8 (2)Fe1xv—O2—K1Biv118.0 (3)
O5iv—K1B—O4vii95.0 (4)K1B—O2—K1Biv76.7 (4)
O4—K1B—O4vii140.1 (5)K1Aiv—O2—K1Biv5.2 (2)
O5vi—K1B—O4vii56.5 (3)K1A—O2—K1Biv73.6 (3)
O3vi—K1B—O4vii65.8 (3)P2—O2—K1Bv84.3 (3)
O2—K1B—O4vii106.1 (4)Ni1xv—O2—K1Bv92.2 (3)
O1iv—K1B—O4vii133.3 (5)Fe1xv—O2—K1Bv92.2 (3)
O2iv—K1B—O4vii90.3 (5)K1B—O2—K1Bv168.0 (3)
O5iv—K1B—P2132.8 (6)K1Aiv—O2—K1Bv94.42 (19)
O4—K1B—P227.35 (14)K1A—O2—K1Bv167.1 (3)
O5vi—K1B—P2140.4 (6)K1Biv—O2—K1Bv93.6 (5)
O3vi—K1B—P271.2 (3)P2—O3—Ni1xvi150.1 (3)
O2—K1B—P227.44 (13)P2—O3—Fe1xvi150.1 (3)
O1iv—K1B—P287.3 (3)Ni1xvi—O3—Fe1xvi0.00 (3)
O2iv—K1B—P2108.4 (4)P2—O3—K1Av105.1 (2)
O4vii—K1B—P2131.7 (4)Ni1xvi—O3—K1Av98.46 (16)
O5iv—K1B—P1viii27.36 (14)Fe1xvi—O3—K1Av98.46 (16)
O4—K1B—P1viii119.6 (6)P2—O3—K1Bv101.0 (4)
O5vi—K1B—P1viii27.71 (13)Ni1xvi—O3—K1Bv100.8 (3)
O3vi—K1B—P1viii113.1 (4)Fe1xvi—O3—K1Bv100.8 (3)
O2—K1B—P1viii166.6 (6)K1Av—O3—K1Bv6.3 (2)
O1iv—K1B—P1viii85.3 (3)P2—O4—Ni1xvii135.0 (2)
O2iv—K1B—P1viii90.1 (3)P2—O4—Fe1xvii135.0 (2)
O4vii—K1B—P1viii73.6 (3)Ni1xvii—O4—Fe1xvii0.00 (3)
P2—K1B—P1viii146.7 (6)P2—O4—K1B96.5 (3)
O5iv—K1B—O2vi102.0 (5)Ni1xvii—O4—K1B113.5 (3)
O4—K1B—O2vi54.6 (3)Fe1xvii—O4—K1B113.5 (3)
O5vi—K1B—O2vi67.5 (3)P2—O4—K1Axiv101.84 (19)
O3vi—K1B—O2vi47.4 (2)Ni1xvii—O4—K1Axiv97.46 (19)
O2—K1B—O2vi80.6 (4)Fe1xvii—O4—K1Axiv97.46 (19)
O1iv—K1B—O2vi127.7 (6)K1B—O4—K1Axiv111.5 (3)
O2iv—K1B—O2vi174.4 (5)P2—O4—K1A93.21 (17)
O4vii—K1B—O2vi92.5 (3)Ni1xvii—O4—K1A115.51 (15)
P2—K1B—O2vi73.2 (3)Fe1xvii—O4—K1A115.51 (15)
P1viii—K1B—O2vi86.0 (4)K1B—O4—K1A3.5 (3)
O5iv—K1B—O1vii93.5 (4)K1Axiv—O4—K1A113.54 (12)
O4—K1B—O1vii150.5 (5)P2—O4—K1Bxiv105.2 (3)
O5vi—K1B—O1vii89.6 (4)Ni1xvii—O4—K1Bxiv93.5 (3)
O3vi—K1B—O1vii95.5 (4)Fe1xvii—O4—K1Bxiv93.5 (3)
O2—K1B—O1vii99.1 (5)K1B—O4—K1Bxiv112.9 (2)
O1iv—K1B—O1vii95.8 (4)K1Axiv—O4—K1Bxiv4.0 (3)
O2iv—K1B—O1vii48.2 (3)K1A—O4—K1Bxiv115.1 (3)
O4vii—K1B—O1vii44.5 (2)P1—O5—Fe1144.88 (18)
P2—K1B—O1vii123.2 (5)P1—O5—K1Biv100.3 (3)
P1viii—K1B—O1vii89.8 (4)Fe1—O5—K1Biv97.7 (3)
O2vi—K1B—O1vii135.7 (4)P1—O5—K1Aiv98.87 (15)
O5ix—P1—O5108.79 (10)Fe1—O5—K1Aiv102.05 (18)
O5ix—P1—O5x110.8 (2)K1Biv—O5—K1Aiv6.5 (2)
O5—P1—O5x108.79 (10)P1—O5—K1Bv95.5 (3)
O5ix—P1—O5xi108.79 (10)Fe1—O5—K1Bv101.9 (3)
O5—P1—O5xi110.8 (2)K1Biv—O5—K1Bv118.67 (12)
O5x—P1—O5xi108.79 (10)K1Aiv—O5—K1Bv112.8 (3)
O5ix—P1—K1Bxii56.8 (2)P1—O5—K1Av96.61 (14)
O5—P1—K1Bxii130.8 (3)Fe1—O5—K1Av97.63 (18)
O5x—P1—K1Bxii120.3 (3)K1Biv—O5—K1Av124.5 (3)
O5xi—P1—K1Bxii52.3 (2)K1Aiv—O5—K1Av118.73 (10)
O5ix—P1—K1Biv120.3 (3)K1Bv—O5—K1Av6.5 (2)
O5—P1—K1Biv52.3 (2)
Table 1

Selected bond lengths (Å)

Fe1—O11.908 (3)
Fe1—O4i 1.908 (3)
Fe1—O3ii 1.918 (3)
Fe1—O51.975 (2)
Fe1—O2iii 1.979 (3)
P1—O5iv 1.531 (3)
P1—O51.531 (2)
P1—O5v 1.531 (3)
P1—O5vi 1.531 (2)
P2—O21.510 (3)
P2—O41.514 (3)
P2—O31.520 (3)
P2—O11.542 (3)

Symmetry codes: (i) ; (ii) ; (iii) ; (iv) ; (v) ; (vi) .

  4 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

2.  The iron phosphate NaZnFe2 PO43.

Authors:  Mourad Hidouri; Besma Lajmi; Mongi Ben Amara
Journal:  Acta Crystallogr C       Date:  2002-10-11       Impact factor: 1.172

3.  KNi(0.93)Fe(II)(0.07)Fe(III)(PO4)2: a new type of structure for a compound of composition M(I)M(II)M(III)(PO4)2.

Authors:  Nataliya Yu Strutynska; Igor V Zatovsky; Vyacheslav N Baumer; Ivan V Ogorodnyk; Nikolay S Slobodyanik
Journal:  Acta Crystallogr C Struct Chem       Date:  2014-01-31       Impact factor: 1.172

4.  An empirical correction for absorption anisotropy.

Authors:  R H Blessing
Journal:  Acta Crystallogr A       Date:  1995-01-01       Impact factor: 2.290
  4 in total

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