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Crystals of the title compound, CsCd(P3O9), were grown from a melt. The structure is isotypic with CsCdP3O9. The three-dimensional framework is built up from [CaO6] octa­hedra linked together via corner-sharing to cyclic [P3O9]3− anions. The Cs cations are situated in large cavities in the [CaP3O9] anion framework. Except for one P and three O atoms, all other atoms (one Cs, one Ca, one P and three O atoms) are located on mirror planes.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680604832X/wm2070sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680604832X/wm2070Isup2.hkl
Contains datablock I

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](P-O) = 0.002 Å
  • R factor = 0.020
  • wR factor = 0.041
  • Data-to-parameter ratio = 20.3

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ .... ?
Alert level G FORMU01_ALERT_1_G There is a discrepancy between the atom counts in the _chemical_formula_sum and _chemical_formula_moiety. This is usually due to the moiety formula being in the wrong format. Atom count from _chemical_formula_sum: Ca1 Cs1 O9 P3 Atom count from _chemical_formula_moiety: PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 1 ALERT level C = Check and explain 3 ALERT level G = General alerts; check 4 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 0 ALERT type 2 Indicator that the structure model may be wrong or deficient 0 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: CrysAlis CCD (Oxford Diffraction, 2005); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2005); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: DIAMOND (Brandenburg, 1999); software used to prepare material for publication: WinGX (Farrugia, 1999).

Caesium calcium cyclo-triphosphate top
Crystal data top
CsCa(P3O9)F(000) = 768
Mr = 409.9Dx = 2.863 Mg m3
Orthorhombic, PnmaMo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ac 2nCell parameters from 13085 reflections
a = 9.8287 (2) Åθ = 2.6–30.0°
b = 7.5642 (1) ŵ = 4.96 mm1
c = 12.7905 (2) ÅT = 293 K
V = 950.93 (3) Å3Prism, colourless
Z = 40.05 × 0.04 × 0.03 mm
Data collection top
Oxford Xcalibur-3 CCD area-detector
diffractometer
1482 independent reflections
Radiation source: fine-focus sealed tube1278 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.030
φ and ω scansθmax = 30°, θmin = 2.6°
Absorption correction: multi-scan
(Blessing, 1995)
h = 1313
Tmin = 0.790, Tmax = 0.865k = 1010
13085 measured reflectionsl = 1717
Refinement top
Refinement on F20 restraints
Least-squares matrix: fullPrimary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.020 w = 1/[σ2(Fo2) + (0.0198P)2 + 0.1458P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.041(Δ/σ)max = 0.001
S = 1.13Δρmax = 0.70 e Å3
1482 reflectionsΔρmin = 0.52 e Å3
73 parameters
Special details top

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.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Cs0.88820 (2)0.250.584738 (15)0.02104 (6)
Ca0.98661 (5)0.750.72159 (4)0.00923 (11)
P10.74820 (5)0.55310 (7)0.35240 (4)0.01042 (10)
P20.70743 (7)0.750.54177 (6)0.01197 (15)
O10.67746 (15)0.5850 (2)0.46443 (11)0.0162 (3)
O20.64565 (15)0.4838 (2)0.27912 (12)0.0229 (4)
O30.87732 (15)0.4558 (2)0.36703 (12)0.0196 (3)
O40.8540 (2)0.750.56819 (16)0.0221 (5)
O50.7892 (2)0.750.31724 (16)0.0142 (4)
O60.6039 (2)0.750.62422 (17)0.0236 (5)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Cs0.02398 (10)0.02403 (11)0.01511 (10)00.00151 (8)0
Ca0.0094 (2)0.0096 (3)0.0086 (2)00.00030 (19)0
P10.0134 (2)0.0076 (2)0.0103 (2)0.00068 (18)0.00013 (17)0.00092 (18)
P20.0138 (3)0.0150 (4)0.0072 (3)00.0012 (3)0
O10.0202 (7)0.0136 (7)0.0148 (7)0.0020 (6)0.0035 (6)0.0004 (6)
O20.0256 (8)0.0237 (9)0.0195 (8)0.0097 (7)0.0056 (6)0.0034 (7)
O30.0210 (8)0.0174 (8)0.0203 (8)0.0093 (6)0.0019 (6)0.0010 (6)
O40.0160 (10)0.0373 (14)0.0130 (11)00.0036 (8)0
O50.0209 (10)0.0096 (10)0.0121 (10)00.0059 (8)0
O60.0249 (12)0.0306 (13)0.0153 (10)00.0089 (9)0
Geometric parameters (Å, º) top
Cs—O3i3.1918 (15)Ca—O3ii2.3443 (15)
Cs—O33.1918 (15)Ca—O3ix2.3443 (15)
Cs—O4ii3.201 (2)Ca—O42.355 (2)
Cs—O2iii3.2168 (17)Ca—Csii4.1067 (6)
Cs—O2iv3.2168 (17)Ca—Csx4.2783 (3)
Cs—O3ii3.2628 (16)P1—O21.4729 (15)
Cs—O3v3.2628 (16)P1—O31.4791 (15)
Cs—O5ii3.409 (2)P1—O51.6072 (9)
Cs—O5iii3.448 (2)P1—O11.6108 (15)
Cs—O1i3.6166 (15)P1—Csii3.9542 (5)
Cs—O13.6166 (15)P1—Csxi3.9669 (5)
Cs—O43.8029 (2)P2—O61.466 (2)
Cs—O4vi3.8029 (2)P2—O41.480 (2)
Ca—O6vii2.284 (2)P2—O11.6196 (16)
Ca—O2iii2.3148 (16)P2—O1xii1.6196 (16)
Ca—O2viii2.3148 (16)P2—Csx4.2147 (3)
O3i—Cs—O358.37 (6)O3ii—Ca—Csii50.79 (4)
O3i—Cs—O4ii59.56 (4)O3ix—Ca—Csii50.79 (4)
O3—Cs—O4ii59.56 (4)O4—Ca—Csii51.02 (5)
O3i—Cs—O2iii167.45 (4)O6vii—Ca—Cs117.860 (7)
O3—Cs—O2iii111.44 (4)O2iii—Ca—Cs47.76 (4)
O4ii—Cs—O2iii123.66 (4)O2viii—Ca—Cs132.72 (4)
O3i—Cs—O2iv111.44 (4)O3ii—Ca—Cs49.02 (4)
O3—Cs—O2iv167.45 (4)O3ix—Ca—Cs121.20 (4)
O4ii—Cs—O2iv123.66 (4)O4—Ca—Cs62.232 (7)
O2iii—Cs—O2iv77.52 (6)Csii—Ca—Cs71.179 (8)
O3i—Cs—O3ii121.42 (2)O6vii—Ca—Csx117.860 (7)
O3—Cs—O3ii81.72 (4)O2iii—Ca—Csx132.72 (4)
O4ii—Cs—O3ii63.67 (4)O2viii—Ca—Csx47.76 (4)
O2iii—Cs—O3ii59.99 (4)O3ii—Ca—Csx121.20 (4)
O2iv—Cs—O3ii110.73 (4)O3ix—Ca—Csx49.02 (4)
O3i—Cs—O3v81.72 (4)O4—Ca—Csx62.232 (7)
O3—Cs—O3v121.42 (2)Csii—Ca—Csx71.179 (8)
O4ii—Cs—O3v63.67 (4)Cs—Ca—Csx124.263 (14)
O2iii—Cs—O3v110.73 (4)O2—P1—O3119.37 (10)
O2iv—Cs—O3v59.99 (4)O2—P1—O5108.89 (11)
O3ii—Cs—O3v86.02 (5)O3—P1—O5106.34 (10)
O3i—Cs—O5ii110.61 (4)O2—P1—O1108.90 (9)
O3—Cs—O5ii110.61 (4)O3—P1—O1109.41 (9)
O4ii—Cs—O5ii59.25 (5)O5—P1—O1102.61 (9)
O2iii—Cs—O5ii79.16 (4)O2—P1—Csii151.88 (7)
O2iv—Cs—O5ii79.16 (4)O3—P1—Csii52.15 (6)
O3ii—Cs—O5ii43.42 (3)O5—P1—Csii58.74 (8)
O3v—Cs—O5ii43.42 (3)O1—P1—Csii98.79 (6)
O3i—Cs—O5iii137.36 (3)O2—P1—Csxi49.70 (7)
O3—Cs—O5iii137.36 (3)O3—P1—Csxi125.88 (6)
O4ii—Cs—O5iii158.06 (5)O5—P1—Csxi59.70 (8)
O2iii—Cs—O5iii44.03 (3)O1—P1—Csxi124.44 (6)
O2iv—Cs—O5iii44.03 (3)Csii—P1—Csxi109.848 (12)
O3ii—Cs—O5iii101.20 (4)O2—P1—Cs120.29 (7)
O3v—Cs—O5iii101.20 (4)O3—P1—Cs47.55 (6)
O5ii—Cs—O5iii98.81 (2)O5—P1—Cs130.77 (8)
O3i—Cs—O1i42.94 (3)O1—P1—Cs64.74 (6)
O3—Cs—O1i87.20 (4)Csii—P1—Cs75.746 (9)
O4ii—Cs—O1i101.14 (3)Csxi—P1—Cs166.707 (15)
O2iii—Cs—O1i135.09 (4)O6—P2—O4120.79 (14)
O2iv—Cs—O1i80.27 (4)O6—P2—O1108.25 (8)
O3ii—Cs—O1i164.36 (4)O4—P2—O1108.45 (8)
O3v—Cs—O1i90.40 (3)O6—P2—O1xii108.25 (8)
O5ii—Cs—O1i133.56 (3)O4—P2—O1xii108.45 (8)
O5iii—Cs—O1i94.43 (3)O1—P2—O1xii100.81 (11)
O3i—Cs—O187.20 (4)O6—P2—Csx101.48 (4)
O3—Cs—O142.94 (3)O4—P2—Csx63.883 (10)
O4ii—Cs—O1101.14 (3)O1—P2—Csx147.97 (6)
O2iii—Cs—O180.27 (4)O1xii—P2—Csx57.64 (6)
O2iv—Cs—O1135.09 (4)O6—P2—Cs101.48 (4)
O3ii—Cs—O190.40 (3)O4—P2—Cs63.883 (10)
O3v—Cs—O1164.36 (4)O1—P2—Cs57.64 (5)
O5ii—Cs—O1133.56 (3)O1xii—P2—Cs147.97 (6)
O5iii—Cs—O194.43 (3)Csx—P2—Cs127.629 (19)
O1i—Cs—O188.96 (5)P1—O1—P2125.47 (10)
O3i—Cs—O4vi57.56 (4)P1—O1—Cs91.51 (6)
O3—Cs—O4vi115.69 (4)P2—O1—Cs100.13 (7)
O4ii—Cs—O4vi92.06 (3)P1—O2—Caxi149.16 (11)
O2iii—Cs—O4vi131.03 (4)P1—O2—Csxi109.86 (8)
O2iv—Cs—O4vi53.93 (4)Caxi—O2—Csxi100.05 (5)
O3ii—Cs—O4vi138.70 (4)P1—O3—Caii139.36 (10)
O3v—Cs—O4vi52.73 (4)P1—O3—Cs112.45 (8)
O5ii—Cs—O4vi95.89 (3)Caii—O3—Cs94.53 (5)
O5iii—Cs—O4vi90.19 (3)P1—O3—Csii106.88 (8)
O1i—Cs—O4vi39.55 (4)Caii—O3—Csii98.13 (5)
O1—Cs—O4vi128.51 (4)Cs—O3—Csii98.28 (4)
O6vii—Ca—O2iii90.51 (6)P2—O4—Ca136.78 (13)
O6vii—Ca—O2viii90.51 (6)P2—O4—Csii129.13 (11)
O2iii—Ca—O2viii99.62 (9)Ca—O4—Csii94.09 (7)
O6vii—Ca—O3ii97.45 (6)P2—O4—Csx95.66 (3)
O2iii—Ca—O3ii88.10 (6)Ca—O4—Csx84.54 (3)
O2viii—Ca—O3ii168.89 (6)Csii—O4—Csx87.94 (3)
O6vii—Ca—O3ix97.45 (6)P2—O4—Cs95.66 (3)
O2iii—Ca—O3ix168.89 (6)Ca—O4—Cs84.54 (3)
O2viii—Ca—O3ix88.10 (6)Csii—O4—Cs87.94 (3)
O3ii—Ca—O3ix83.20 (8)Csx—O4—Cs168.02 (6)
O6vii—Ca—O4176.71 (8)P1xii—O5—P1135.84 (13)
O2iii—Ca—O487.37 (5)P1xii—O5—Csii97.50 (8)
O2viii—Ca—O487.37 (5)P1—O5—Csii97.50 (8)
O3ii—Ca—O485.00 (6)P1xii—O5—Csxi96.57 (8)
O3ix—Ca—O485.00 (6)P1—O5—Csxi96.57 (8)
O6vii—Ca—Csii132.27 (6)Csii—O5—Csxi141.97 (6)
O2iii—Ca—Csii118.14 (4)P2—O6—Caxiii166.31 (16)
O2viii—Ca—Csii118.14 (4)
Symmetry codes: (i) x, y+1/2, z; (ii) x+2, y+1, z+1; (iii) x+3/2, y+1, z+1/2; (iv) x+3/2, y1/2, z+1/2; (v) x+2, y1/2, z+1; (vi) x, y1, z; (vii) x+1/2, y, z+3/2; (viii) x+3/2, y+1/2, z+1/2; (ix) x+2, y+1/2, z+1; (x) x, y+1, z; (xi) x+3/2, y+1, z1/2; (xii) x, y+3/2, z; (xiii) x1/2, y, z+3/2.
 

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