A new langbeinite-type phosphate: K(2)AlSn(PO(4))(3).

Single crystals of the title compound, dipotassium aluminium tin(IV) tris-[phosphate(V)], K(2)AlSn(PO(4))(3), were synthesized by a high temperature reaction in a platinum crucible. In the structure, the Al(III) and Sn(IV) atoms occupy the same site on a threefold rotation axis with occupational disorder in a 1:1 ratio. In the three-dimensional structure, Al/SnO(6) octa-hedra and PO(4) tetra-hedra are inter-connected via their vertices, yielding a [Al/SnP(3)O(12)](n) framework. The K atoms (site symmetry 3) reside in the large cavities delimited by the [Al/SnP(3)O(12)](n) framework, and are surrounded by 12 O atoms.

Related literature

For the mineral langbeinite, K2Mg2(SO4)3, see: Zemann & Zemann (1957 ▶). For related langbeinite-type compounds, see: Aatiq et al. (2006 ▶); Norberg (2002 ▶); Ogorodnyk et al. (2006 ▶); Orlova et al. (2003 ▶); Zatovsky et al. (2007 ▶); Zhao et al. (2009 ▶).

Experimental

Crystal data

K2AlSn(PO4)3

M = 508.78

Cubic,

a = 9.7980 (8) Å

V = 940.62 (13) Å3

Z = 4

Mo Kα radiation

μ = 4.28 mm−1

T = 296 K

0.15 × 0.05 × 0.05 mm

Data collection

Bruker APEXII CCD area-detector diffractometer

Absorption correction: multi-scan (SADABS; Sheldrick, 1996 ▶) T min = 0.566, T max = 0.815

6146 measured reflections

811 independent reflections

782 reflections with I > 2σ(I)

R int = 0.065

Refinement

R[F 2 > 2σ(F 2)] = 0.029

wR(F 2) = 0.074

S = 1.18

811 reflections

59 parameters

Δρmax = 0.53 e Å−3

Δρmin = −0.60 e Å−3

Absolute structure: Flack (1983 ▶), 340 Friedel pairs

Flack parameter: −0.05 (7)

Data collection: APEX2 (Bruker, 2008 ▶); cell refinement: SAINT (Bruker, 2008 ▶); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008 ▶); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008 ▶); molecular graphics: SHELXTL (Sheldrick, 2008 ▶); software used to prepare material for publication: SHELXTL.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536811037263/fi2112sup1.cif

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536811037263/fi2112Isup2.hkl

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

K2AlSn(PO4)3	Dx = 3.593 Mg m−3
Mr = 508.78	Mo Kα radiation, λ = 0.71073 Å
Cubic, P213	Cell parameters from 2030 reflections
Hall symbol: P 2ac 2ab 3	θ = 3.6–28.5°
a = 9.7980 (8) Å	µ = 4.28 mm−1
V = 940.62 (13) Å3	T = 296 K
Z = 4	Prism, colourless
F(000) = 968	0.15 × 0.05 × 0.05 mm

Bruker SMART APEXII CCD area-detector diffractometer	811 independent reflections
Radiation source: fine-focus sealed tube	782 reflections with I > 2σ(I)
graphite	Rint = 0.065
Detector resolution: 83.33 pixels mm-1	θmax = 28.5°, θmin = 2.9°
ω scans	h = −13→6
Absorption correction: multi-scan (SADABS; Sheldrick, 1996)	k = −12→12
Tmin = 0.566, Tmax = 0.815	l = −12→10
6146 measured reflections

Refinement on F2	Secondary atom site location: difference Fourier map
Least-squares matrix: full	w = 1/[σ2(Fo2) + (0.0208P)2 + 3.2535P] where P = (Fo2 + 2Fc2)/3
R[F2 > 2σ(F2)] = 0.029	(Δ/σ)max < 0.001
wR(F2) = 0.074	Δρmax = 0.53 e Å−3
S = 1.18	Δρmin = −0.60 e Å−3
811 reflections	Extinction correction: SHELXTL (Sheldrick, 2008), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
59 parameters	Extinction coefficient: 0.0076 (10)
0 restraints	Absolute structure: Flack (1983), 340 Friedel pairs
Primary atom site location: structure-invariant direct methods	Flack parameter: −0.05 (7)

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.

	x	y	z	Uiso*/Ueq	Occ. (<1)
Sn1	0.39682 (6)	0.60318 (6)	0.10318 (6)	0.0091 (2)	0.50
Sn2	0.16412 (6)	0.16412 (6)	0.16412 (6)	0.0104 (2)	0.50
Al1	0.39682 (6)	0.60318 (6)	0.10318 (6)	0.0091 (2)	0.50
Al2	0.16412 (6)	0.16412 (6)	0.16412 (6)	0.0104 (2)	0.50
P1	0.47928 (15)	0.29006 (15)	0.12495 (15)	0.0133 (3)
K1	0.18221 (14)	0.81779 (14)	0.31779 (14)	0.0268 (5)
K2	0.54175 (17)	−0.04175 (17)	0.04175 (17)	0.0305 (6)
O1	0.3329 (4)	0.2484 (4)	0.1004 (5)	0.0231 (9)
O2	0.4861 (4)	0.4378 (4)	0.1734 (5)	0.0198 (9)
O3	0.5491 (5)	0.1991 (4)	0.2297 (4)	0.0214 (9)
O4	0.5569 (5)	0.2684 (5)	−0.0094 (5)	0.0276 (11)

	U11	U22	U33	U12	U13	U23
Sn1	0.0091 (2)	0.0091 (2)	0.0091 (2)	0.0000 (2)	0.0000 (2)	0.0000 (2)
Sn2	0.0104 (2)	0.0104 (2)	0.0104 (2)	−0.0010 (2)	−0.0010 (2)	−0.0010 (2)
Al1	0.0091 (2)	0.0091 (2)	0.0091 (2)	0.0000 (2)	0.0000 (2)	0.0000 (2)
Al2	0.0104 (2)	0.0104 (2)	0.0104 (2)	−0.0010 (2)	−0.0010 (2)	−0.0010 (2)
P1	0.0142 (7)	0.0131 (7)	0.0126 (7)	0.0002 (5)	−0.0001 (5)	0.0010 (5)
K1	0.0268 (5)	0.0268 (5)	0.0268 (5)	0.0031 (6)	0.0031 (6)	−0.0031 (6)
K2	0.0305 (6)	0.0305 (6)	0.0305 (6)	0.0013 (6)	−0.0013 (6)	0.0013 (6)
O1	0.016 (2)	0.024 (2)	0.030 (2)	−0.0048 (18)	−0.006 (2)	0.0024 (19)
O2	0.021 (2)	0.014 (2)	0.025 (2)	−0.0009 (16)	−0.0065 (19)	−0.0067 (17)
O3	0.025 (2)	0.021 (2)	0.018 (2)	−0.0001 (18)	−0.0077 (18)	0.0088 (18)
O4	0.038 (3)	0.028 (3)	0.017 (2)	0.007 (2)	0.011 (2)	0.003 (2)

Sn1—O3i	1.961 (4)	K1—O4xii	3.011 (6)
Sn1—O3ii	1.961 (4)	K1—O4xi	3.011 (6)
Sn1—O3iii	1.961 (4)	K1—O4ii	3.208 (5)
Sn1—O2iv	1.966 (4)	K1—O4i	3.208 (5)
Sn1—O2v	1.966 (4)	K1—O4iii	3.208 (5)
Sn1—O2	1.966 (4)	K2—O2xiii	2.811 (5)
Sn2—O1	1.951 (4)	K2—O2xiv	2.811 (5)
Sn2—O1ii	1.951 (4)	K2—O2xv	2.811 (5)
Sn2—O1vi	1.951 (4)	K2—O3ix	2.994 (5)
Sn2—O4vii	1.960 (5)	K2—O3xvi	2.994 (5)
Sn2—O4viii	1.960 (5)	K2—O3	2.994 (5)
Sn2—O4ix	1.960 (5)	K2—O4xvi	3.084 (5)
P1—O1	1.511 (4)	K2—O4ix	3.084 (5)
P1—O2	1.525 (4)	K2—O4	3.084 (5)
P1—O3	1.521 (4)	O1—K1xvii	2.847 (5)
P1—O4	1.535 (5)	O2—K2xviii	2.811 (5)
K1—O1x	2.847 (5)	O3—Al1vi	1.961 (4)
K1—O1xi	2.847 (5)	O3—Sn1vi	1.961 (4)
K1—O1xii	2.847 (5)	O3—K1vi	2.915 (5)
K1—O3ii	2.916 (5)	O4—Al2xvi	1.960 (5)
K1—O3iii	2.916 (5)	O4—Sn2xvi	1.960 (5)
K1—O3i	2.916 (5)	O4—K1xvii	3.011 (6)
K1—O4x	3.011 (6)	O4—K1vi	3.208 (5)
O3i—Sn1—O3ii	87.42 (19)	O4x—K1—O4xii	86.48 (14)
O3i—Sn1—O3iii	87.42 (19)	O1x—K1—O4xi	52.14 (13)
O3ii—Sn1—O3iii	87.42 (19)	O1xi—K1—O4xi	49.38 (13)
O3i—Sn1—O2iv	175.0 (2)	O1xii—K1—O4xi	114.88 (15)
O3ii—Sn1—O2iv	89.00 (17)	O3ii—K1—O4xi	132.86 (13)
O3iii—Sn1—O2iv	88.90 (18)	O3iii—K1—O4xi	95.45 (12)
O3i—Sn1—O2v	88.90 (19)	O3i—K1—O4xi	140.66 (13)
O3ii—Sn1—O2v	175.0 (2)	O4x—K1—O4xi	86.48 (14)
O3iii—Sn1—O2v	89.00 (17)	O4xii—K1—O4xi	86.48 (14)
O2iv—Sn1—O2v	94.46 (18)	O1x—K1—O4ii	156.33 (13)
O3i—Sn1—O2	88.99 (17)	O1xi—K1—O4ii	55.82 (12)
O3ii—Sn1—O2	88.90 (18)	O1xii—K1—O4ii	86.26 (12)
O3iii—Sn1—O2	175.0 (2)	O3ii—K1—O4ii	46.65 (11)
O2iv—Sn1—O2	94.46 (18)	O3iii—K1—O4ii	88.29 (13)
O2v—Sn1—O2	94.45 (18)	O3i—K1—O4ii	100.74 (13)
O3i—Sn1—K1	52.93 (13)	O4x—K1—O4ii	136.85 (10)
O3ii—Sn1—K1	52.93 (13)	O4xii—K1—O4ii	53.57 (17)
O3iii—Sn1—K1	52.93 (13)	O4xi—K1—O4ii	104.39 (2)
O2iv—Sn1—K1	122.05 (13)	O1x—K1—O4i	86.26 (12)
O2v—Sn1—K1	122.05 (13)	O1xi—K1—O4i	156.33 (13)
O2—Sn1—K1	122.05 (13)	O1xii—K1—O4i	55.82 (12)
O3i—Sn1—K2ii	129.38 (14)	O3ii—K1—O4i	88.29 (13)
O3ii—Sn1—K2ii	51.14 (14)	O3iii—K1—O4i	100.74 (13)
O3iii—Sn1—K2ii	66.00 (13)	O3i—K1—O4i	46.65 (11)
O2iv—Sn1—K2ii	45.73 (13)	O4x—K1—O4i	53.57 (17)
O2v—Sn1—K2ii	130.02 (13)	O4xii—K1—O4i	104.39 (3)
O2—Sn1—K2ii	114.01 (13)	O4xi—K1—O4i	136.85 (10)
K1—Sn1—K2ii	77.229 (18)	O4ii—K1—O4i	115.74 (6)
O3i—Sn1—K2xix	66.00 (13)	O1x—K1—O4iii	55.82 (12)
O3ii—Sn1—K2xix	129.38 (14)	O1xi—K1—O4iii	86.26 (12)
O3iii—Sn1—K2xix	51.14 (14)	O1xii—K1—O4iii	156.33 (13)
O2iv—Sn1—K2xix	114.01 (13)	O3ii—K1—O4iii	100.74 (13)
O2v—Sn1—K2xix	45.73 (13)	O3iii—K1—O4iii	46.65 (11)
O2—Sn1—K2xix	130.02 (13)	O3i—K1—O4iii	88.29 (13)
K1—Sn1—K2xix	77.229 (18)	O4x—K1—O4iii	104.39 (2)
K2ii—Sn1—K2xix	115.259 (13)	O4xii—K1—O4iii	136.85 (10)
O3i—Sn1—K2xviii	51.14 (14)	O4xi—K1—O4iii	53.57 (17)
O3ii—Sn1—K2xviii	66.00 (13)	O4ii—K1—O4iii	115.74 (6)
O3iii—Sn1—K2xviii	129.38 (14)	O4i—K1—O4iii	115.74 (6)
O2iv—Sn1—K2xviii	130.02 (13)	O2xiii—K2—O2xiv	91.85 (14)
O2v—Sn1—K2xviii	114.01 (13)	O2xiii—K2—O2xv	91.85 (14)
O2—Sn1—K2xviii	45.73 (13)	O2xiv—K2—O2xv	91.85 (14)
K1—Sn1—K2xviii	77.229 (18)	O2xiii—K2—O3ix	147.18 (15)
K2ii—Sn1—K2xviii	115.259 (13)	O2xiv—K2—O3ix	56.50 (11)
K2xix—Sn1—K2xviii	115.259 (13)	O2xv—K2—O3ix	81.71 (12)
O1—Sn2—O1ii	92.8 (2)	O2xiii—K2—O3xvi	56.50 (11)
O1—Sn2—O1vi	92.8 (2)	O2xiv—K2—O3xvi	81.71 (12)
O1ii—Sn2—O1vi	92.8 (2)	O2xv—K2—O3xvi	147.18 (15)
O1—Sn2—O4vii	93.7 (2)	O3ix—K2—O3xvi	119.27 (3)
O1ii—Sn2—O4vii	82.5 (2)	O2xiii—K2—O3	81.71 (12)
O1vi—Sn2—O4vii	172.2 (2)	O2xiv—K2—O3	147.18 (15)
O1—Sn2—O4viii	172.2 (2)	O2xv—K2—O3	56.50 (11)
O1ii—Sn2—O4viii	93.7 (2)	O3ix—K2—O3	119.27 (3)
O1vi—Sn2—O4viii	82.5 (2)	O3xvi—K2—O3	119.27 (3)
O4vii—Sn2—O4viii	91.5 (2)	O2xiii—K2—O4xvi	103.66 (12)
O1—Sn2—O4ix	82.5 (2)	O2xiv—K2—O4xvi	82.44 (13)
O1ii—Sn2—O4ix	172.2 (2)	O2xv—K2—O4xvi	163.58 (13)
O1vi—Sn2—O4ix	93.7 (2)	O3ix—K2—O4xvi	82.31 (13)
O4vii—Sn2—O4ix	91.5 (2)	O3xvi—K2—O4xvi	47.30 (12)
O4viii—Sn2—O4ix	91.5 (2)	O3—K2—O4xvi	130.38 (15)
O1—Sn2—K1xx	128.15 (13)	O2xiii—K2—O4ix	163.58 (13)
O1ii—Sn2—K1xx	49.01 (14)	O2xiv—K2—O4ix	103.66 (12)
O1vi—Sn2—K1xx	118.40 (13)	O2xv—K2—O4ix	82.44 (13)
O4vii—Sn2—K1xx	53.89 (16)	O3ix—K2—O4ix	47.30 (12)
O4viii—Sn2—K1xx	59.65 (16)	O3xvi—K2—O4ix	130.38 (15)
O4ix—Sn2—K1xx	130.31 (15)	O3—K2—O4ix	82.31 (13)
O1—Sn2—K1xxi	118.40 (13)	O4xvi—K2—O4ix	83.98 (16)
O1ii—Sn2—K1xxi	128.15 (13)	O2xiii—K2—O4	82.44 (13)
O1vi—Sn2—K1xxi	49.01 (14)	O2xiv—K2—O4	163.58 (13)
O4vii—Sn2—K1xxi	130.31 (15)	O2xv—K2—O4	103.66 (12)
O4viii—Sn2—K1xxi	53.89 (16)	O3ix—K2—O4	130.38 (15)
O4ix—Sn2—K1xxi	59.65 (16)	O3xvi—K2—O4	82.31 (13)
K1xx—Sn2—K1xxi	113.210 (15)	O3—K2—O4	47.30 (12)
O1—Sn2—K1xvii	49.01 (14)	O4xvi—K2—O4	83.98 (16)
O1ii—Sn2—K1xvii	118.40 (13)	O4ix—K2—O4	83.98 (16)
O1vi—Sn2—K1xvii	128.15 (13)	O2xiii—K2—P1	93.94 (9)
O4vii—Sn2—K1xvii	59.65 (16)	O2xiv—K2—P1	169.50 (10)
O4viii—Sn2—K1xvii	130.31 (15)	O2xv—K2—P1	79.23 (9)
O4ix—Sn2—K1xvii	53.89 (16)	O3ix—K2—P1	116.07 (10)
K1xx—Sn2—K1xvii	113.210 (15)	O3xvi—K2—P1	108.78 (10)
K1xxi—Sn2—K1xvii	113.210 (15)	O3—K2—P1	26.50 (8)
O1—P1—O2	110.3 (3)	O4xvi—K2—P1	104.63 (13)
O1—P1—O3	112.1 (3)	O4ix—K2—P1	69.91 (10)
O2—P1—O3	109.1 (3)	O4—K2—P1	26.76 (9)
O1—P1—O4	107.2 (3)	O2xiii—K2—P1ix	169.50 (10)
O2—P1—O4	112.1 (3)	O2xiv—K2—P1ix	79.23 (9)
O3—P1—O4	105.9 (3)	O2xv—K2—P1ix	93.94 (9)
O1—P1—K1vi	168.93 (19)	O3ix—K2—P1ix	26.50 (8)
O2—P1—K1vi	80.16 (17)	O3xvi—K2—P1ix	116.07 (10)
O3—P1—K1vi	59.55 (18)	O3—K2—P1ix	108.78 (10)
O4—P1—K1vi	70.5 (2)	O4xvi—K2—P1ix	69.91 (10)
O1—P1—K2	82.78 (18)	O4ix—K2—P1ix	26.76 (9)
O2—P1—K2	166.53 (19)	O4—K2—P1ix	104.63 (13)
O3—P1—K2	61.42 (18)	P1—K2—P1ix	95.73 (6)
O4—P1—K2	64.79 (19)	O2xiii—K2—P1xvi	79.23 (9)
K1vi—P1—K2	86.56 (5)	O2xiv—K2—P1xvi	93.94 (9)
O1—P1—K1xvii	50.43 (19)	O2xv—K2—P1xvi	169.50 (10)
O2—P1—K1xvii	124.36 (19)	O3ix—K2—P1xvi	108.78 (10)
O3—P1—K1xvii	126.57 (19)	O3xvi—K2—P1xvi	26.50 (8)
O4—P1—K1xvii	56.9 (2)	O3—K2—P1xvi	116.07 (10)
K1vi—P1—K1xvii	126.95 (5)	O4xvi—K2—P1xvi	26.76 (9)
K2—P1—K1xvii	66.07 (6)	O4ix—K2—P1xvi	104.63 (13)
O1—P1—K2xviii	102.1 (2)	O4—K2—P1xvi	69.91 (10)
O2—P1—K2xviii	45.40 (18)	P1—K2—P1xvi	95.73 (6)
O3—P1—K2xviii	71.80 (18)	P1ix—K2—P1xvi	95.73 (6)
O4—P1—K2xviii	148.7 (2)	P1—O1—Sn2	150.2 (3)
K1vi—P1—K2xviii	82.58 (4)	P1—O1—K1xvii	105.4 (2)
K2—P1—K2xviii	130.74 (6)	Sn2—O1—K1xvii	99.85 (17)
K1xvii—P1—K2xviii	149.53 (5)	P1—O2—Sn1	130.9 (3)
O1x—K1—O1xi	100.53 (12)	P1—O2—K2xviii	111.9 (2)
O1x—K1—O1xii	100.53 (12)	Sn1—O2—K2xviii	104.22 (16)
O1xi—K1—O1xii	100.53 (12)	P1—O3—Al1vi	164.9 (3)
O1x—K1—O3ii	149.59 (14)	P1—O3—Sn1vi	164.9 (3)
O1xi—K1—O3ii	96.38 (13)	Al1vi—O3—Sn1vi	0.00 (5)
O1xii—K1—O3ii	100.99 (13)	P1—O3—K1vi	93.7 (2)
O1x—K1—O3iii	96.38 (13)	Al1vi—O3—K1vi	94.60 (17)
O1xi—K1—O3iii	100.99 (13)	Sn1vi—O3—K1vi	94.60 (17)
O1xii—K1—O3iii	149.59 (14)	P1—O3—K2	92.1 (2)
O3ii—K1—O3iii	55.40 (14)	Al1vi—O3—K2	98.18 (17)
O1x—K1—O3i	100.99 (13)	Sn1vi—O3—K2	98.18 (17)
O1xi—K1—O3i	149.59 (14)	K1vi—O3—K2	103.77 (14)
O1xii—K1—O3i	96.38 (13)	P1—O4—Al2xvi	152.0 (3)
O3ii—K1—O3i	55.40 (14)	P1—O4—Sn2xvi	152.0 (3)
O3iii—K1—O3i	55.40 (14)	Al2xvi—O4—Sn2xvi	0.000 (18)
O1x—K1—O4x	49.38 (13)	P1—O4—K1xvii	97.8 (2)
O1xi—K1—O4x	114.88 (15)	Al2xvi—O4—K1xvii	94.39 (18)
O1xii—K1—O4x	52.14 (13)	Sn2xvi—O4—K1xvii	94.39 (18)
O3ii—K1—O4x	140.66 (13)	P1—O4—K2	88.5 (2)
O3iii—K1—O4x	132.86 (13)	Al2xvi—O4—K2	118.9 (2)
O3i—K1—O4x	95.45 (12)	Sn2xvi—O4—K2	118.9 (2)
O1x—K1—O4xii	114.88 (15)	K1xvii—O4—K2	77.14 (14)
O1xi—K1—O4xii	52.14 (13)	P1—O4—K1vi	82.7 (2)
O1xii—K1—O4xii	49.38 (13)	Al2xvi—O4—K1vi	88.54 (19)
O3ii—K1—O4xii	95.45 (12)	Sn2xvi—O4—K1vi	88.54 (19)
O3iii—K1—O4xii	140.66 (13)	K1xvii—O4—K1vi	172.37 (18)
O3i—K1—O4xii	132.86 (12)	K2—O4—K1vi	95.27 (14)