RbYb(PO3)4.

Rubidium ytterbium(III) tetra-kis-(polyphosphate), RbYb(PO3)4, was synthesized by solid-state reaction. It adopts structure type IV of the MRE(PO3)4 (M = alkali metal and RE = rare earth metal) family of compounds. The structure is composed of a three-dimensional framework made up from double spiral polyphosphate chains parallel to [10-1] and irregular [YbO8] polyhedra. There are eight PO4 tetra-hedra in the repeat unit of the polyphosphate chains. The Rb(+) cation is located in channels extending along [100] that are delimited by the three-dimensional framework. It is surrounded by 11 O atoms, defining an irregular polyhedron.

Related literature

For background to applications of condensed rare earth phosphates, see: Malinowski (1989 ▶); Miyazawa et al. (1979 ▶). For the structures of other ytterbium phosphate compounds, see: Rghioui et al. (2002 ▶); Fang et al. (2008 ▶); Hong (1974 ▶); Jansen et al. (1991 ▶). For an isotypic structure, see: Zhu et al. (2009 ▶).

Experimental

Crystal data

RbYb(PO3)4

M = 574.40

Monoclinic,

a = 10.2022 (15) Å

b = 8.7975 (13) Å

c = 10.9300 (16) Å

β = 106.323 (2)°

V = 941.5 (2) Å3

Z = 4

Mo Kα radiation

μ = 15.80 mm−1

T = 296 K

0.10 × 0.07 × 0.04 mm

Data collection

Bruker APEXII CCD diffractometer

Absorption correction: multi-scan (SADABS; Bruker, 2008 ▶) T min = 0.725, T max = 0.854

9912 measured reflections

2676 independent reflections

2024 reflections with I > 2σ(I)

R int = 0.143

Refinement

R[F 2 > 2σ(F 2)] = 0.043

wR(F 2) = 0.078

S = 1.00

2676 reflections

163 parameters

Δρmax = 2.95 e Å−3

Δρmin = −2.99 e Å−3

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 ▶) and DIAMOND (Brandenburg, 2006 ▶); software used to prepare material for publication: publCIF (Westrip, 2010 ▶).

Click here for additional data file.

Crystal structure: contains datablock(s) I, global. DOI: 10.1107/S1600536812050969/wm2707sup1.cif

Click here for additional data file.

Structure factors: contains datablock(s) I. DOI: 10.1107/S1600536812050969/wm2707Isup2.hkl

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

RbYb(PO3)4	F(000) = 1049
Mr = 574.40	Dx = 4.052 Mg m−3
Monoclinic, P21/n	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2yn	Cell parameters from 2802 reflections
a = 10.2022 (15) Å	θ = 2.4–29.5°
b = 8.7975 (13) Å	µ = 15.80 mm−1
c = 10.9300 (16) Å	T = 296 K
β = 106.323 (2)°	Block, colorless
V = 941.5 (2) Å3	0.10 × 0.07 × 0.04 mm
Z = 4

Bruker APEXII CCD diffractometer	2676 independent reflections
Radiation source: fine-focus sealed tube	2024 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.143
φ and ω scans	θmax = 30.1°, θmin = 2.4°
Absorption correction: multi-scan (SADABS; Bruker, 2008)	h = −14→14
Tmin = 0.725, Tmax = 0.854	k = −12→12
9912 measured reflections	l = −15→15

Refinement on F2	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F2 > 2σ(F2)] = 0.043	Secondary atom site location: difference Fourier map
wR(F2) = 0.078	w = 1/[σ2(Fo2) + (0.016P)2] where P = (Fo2 + 2Fc2)/3
S = 1.00	(Δ/σ)max < 0.001
2676 reflections	Δρmax = 2.95 e Å−3
163 parameters	Δρmin = −2.99 e Å−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.

	x	y	z	Uiso*/Ueq
Yb	0.49845 (3)	0.22753 (3)	0.68227 (3)	0.00898 (9)
Rb	0.68841 (9)	−0.06519 (10)	0.95773 (7)	0.02424 (19)
P1	0.45844 (18)	−0.1715 (2)	0.63271 (16)	0.0088 (3)
P2	0.85263 (18)	0.0916 (2)	0.74217 (16)	0.0093 (3)
P3	0.75504 (18)	0.0245 (2)	1.27947 (15)	0.0088 (3)
P4	0.67393 (18)	0.3877 (2)	0.97599 (16)	0.0091 (3)
O1	0.4366 (5)	−0.2434 (6)	0.5063 (4)	0.0135 (11)
O2	0.5242 (5)	−0.2914 (6)	0.7444 (5)	0.0141 (10)
O3	0.5348 (5)	−0.0274 (6)	0.6642 (5)	0.0144 (10)
O4	0.8988 (5)	−0.0414 (6)	0.8251 (5)	0.0137 (10)
O5	0.7325 (5)	0.1773 (6)	0.7555 (5)	0.0142 (10)
O6	0.6458 (5)	−0.0858 (6)	1.2179 (4)	0.0112 (10)
O7	0.6895 (5)	0.1572 (6)	1.3448 (5)	0.0122 (10)
O8	0.8156 (5)	0.3283 (6)	1.0176 (5)	0.0140 (11)
O9	0.5637 (5)	0.2853 (6)	0.9024 (4)	0.0118 (10)
O10	0.6370 (5)	0.4504 (6)	1.1006 (4)	0.0100 (10)
O11	0.3317 (5)	0.4059 (6)	0.6976 (4)	0.0125 (10)
O12	0.6715 (5)	−0.4534 (6)	0.9034 (4)	0.0134 (10)

	U11	U22	U33	U12	U13	U23
Yb	0.00774 (14)	0.01101 (15)	0.00853 (13)	−0.00035 (12)	0.00286 (9)	−0.00056 (12)
Rb	0.0245 (4)	0.0340 (5)	0.0145 (4)	0.0045 (3)	0.0060 (3)	−0.0013 (3)
P1	0.0063 (8)	0.0108 (8)	0.0098 (8)	0.0007 (6)	0.0029 (6)	0.0001 (7)
P2	0.0078 (8)	0.0108 (9)	0.0089 (8)	−0.0006 (6)	0.0018 (6)	−0.0012 (6)
P3	0.0074 (8)	0.0117 (9)	0.0076 (8)	−0.0011 (6)	0.0024 (7)	0.0015 (6)
P4	0.0076 (8)	0.0127 (9)	0.0066 (7)	−0.0003 (6)	0.0015 (6)	0.0006 (6)
O1	0.013 (2)	0.020 (3)	0.009 (2)	−0.001 (2)	0.0051 (18)	−0.0006 (19)
O2	0.012 (2)	0.018 (3)	0.011 (2)	0.006 (2)	0.0026 (19)	0.006 (2)
O3	0.006 (2)	0.016 (3)	0.022 (3)	−0.005 (2)	0.005 (2)	−0.002 (2)
O4	0.014 (3)	0.013 (3)	0.014 (2)	0.001 (2)	0.005 (2)	−0.002 (2)
O5	0.006 (2)	0.021 (3)	0.015 (2)	0.002 (2)	0.0018 (19)	−0.005 (2)
O6	0.010 (2)	0.013 (3)	0.011 (2)	−0.0024 (19)	0.0025 (19)	−0.0004 (19)
O7	0.011 (2)	0.012 (3)	0.015 (2)	−0.002 (2)	0.006 (2)	−0.0038 (19)
O8	0.010 (2)	0.020 (3)	0.013 (2)	0.004 (2)	0.0054 (19)	0.002 (2)
O9	0.007 (2)	0.015 (2)	0.011 (2)	−0.004 (2)	0.0002 (18)	−0.003 (2)
O10	0.005 (2)	0.019 (3)	0.007 (2)	−0.0004 (19)	0.0035 (18)	−0.0024 (19)
O11	0.014 (3)	0.017 (3)	0.010 (2)	0.001 (2)	0.010 (2)	0.001 (2)
O12	0.019 (3)	0.013 (3)	0.007 (2)	−0.002 (2)	0.002 (2)	0.0045 (19)

Yb—O8i	2.253 (5)	P2—O4	1.474 (5)
Yb—O3	2.291 (5)	P2—O5	1.480 (5)
Yb—O4ii	2.300 (5)	P2—O12ii	1.590 (5)
Yb—O1iii	2.339 (5)	P2—O2ii	1.599 (5)
Yb—O5	2.337 (5)	P2—Rbii	3.681 (2)
Yb—O11	2.355 (5)	P3—O11vi	1.477 (5)
Yb—O9	2.364 (5)	P3—O6	1.488 (5)
Yb—O6iv	2.412 (5)	P3—O10vii	1.595 (5)
Yb—P4	3.5025 (18)	P3—O7	1.609 (5)
Yb—P3iv	3.5196 (18)	P3—Ybiv	3.5196 (18)
Yb—Rb	4.0215 (9)	P4—O8	1.483 (5)
Yb—Rbii	4.3152 (10)	P4—O9	1.489 (5)
Rb—O4	2.915 (5)	P4—O12x	1.604 (5)
Rb—O1v	2.962 (5)	P4—O10	1.609 (5)
Rb—O11vi	2.970 (5)	O1—Ybiii	2.339 (5)
Rb—O6	3.000 (5)	O1—Rbix	2.962 (5)
Rb—O2	3.164 (5)	O2—P2viii	1.599 (5)
Rb—O3	3.168 (5)	O4—Ybviii	2.300 (5)
Rb—O5	3.193 (5)	O5—Rbii	3.504 (5)
Rb—O7vii	3.265 (5)	O6—Ybiv	2.412 (5)
Rb—O9	3.326 (5)	O7—P1iv	1.601 (5)
Rb—O12	3.463 (5)	O7—Rbxi	3.265 (5)
Rb—P3	3.4796 (19)	O8—Ybvi	2.253 (5)
Rb—O5viii	3.504 (5)	O10—P3xi	1.595 (5)
P1—O3	1.477 (5)	O11—P3i	1.477 (5)
P1—O1	1.479 (5)	O11—Rbi	2.970 (5)
P1—O7iv	1.601 (5)	O12—P2viii	1.590 (5)
P1—O2	1.610 (5)	O12—P4xii	1.604 (5)
P1—Rbix	3.695 (2)
O8i—Yb—O3	80.51 (18)	O6—Rb—P3	25.18 (10)
O8i—Yb—O4ii	116.63 (18)	O2—Rb—P3	143.14 (10)
O3—Yb—O4ii	140.91 (18)	O3—Rb—P3	154.20 (11)
O8i—Yb—O1iii	71.65 (18)	O5—Rb—P3	121.50 (10)
O3—Yb—O1iii	83.67 (18)	O7vii—Rb—P3	64.64 (9)
O4ii—Yb—O1iii	70.81 (17)	O9—Rb—P3	85.96 (9)
O8i—Yb—O5	140.30 (18)	O12—Rb—P3	112.54 (9)
O3—Yb—O5	70.73 (18)	O4—Rb—O5viii	51.42 (13)
O4ii—Yb—O5	75.36 (18)	O1v—Rb—O5viii	53.59 (12)
O1iii—Yb—O5	78.36 (18)	O11vi—Rb—O5viii	138.09 (13)
O8i—Yb—O11	75.48 (18)	O6—Rb—O5viii	135.50 (13)
O3—Yb—O11	142.76 (18)	O2—Rb—O5viii	43.63 (12)
O4ii—Yb—O11	76.06 (17)	O3—Rb—O5viii	62.28 (13)
O1iii—Yb—O11	114.32 (16)	O5—Rb—O5viii	82.41 (2)
O5—Yb—O11	142.25 (18)	O7vii—Rb—O5viii	80.78 (12)
O8i—Yb—O9	142.46 (17)	O9—Rb—O5viii	128.79 (12)
O3—Yb—O9	107.00 (18)	O12—Rb—O5viii	42.07 (12)
O4ii—Yb—O9	81.08 (17)	P3—Rb—O5viii	143.41 (9)
O1iii—Yb—O9	144.61 (17)	O3—P1—O1	121.0 (3)
O5—Yb—O9	73.97 (17)	O3—P1—O7iv	110.8 (3)
O11—Yb—O9	77.69 (17)	O1—P1—O7iv	106.0 (3)
O8i—Yb—O6iv	77.00 (17)	O3—P1—O2	107.8 (3)
O3—Yb—O6iv	70.55 (17)	O1—P1—O2	110.4 (3)
O4ii—Yb—O6iv	144.63 (17)	O7iv—P1—O2	98.3 (3)
O1iii—Yb—O6iv	142.15 (17)	O3—P1—Rbix	157.9 (2)
O5—Yb—O6iv	116.22 (17)	O1—P1—Rbix	49.7 (2)
O11—Yb—O6iv	76.54 (17)	O7iv—P1—Rbix	62.01 (18)
O9—Yb—O6iv	71.55 (16)	O2—P1—Rbix	94.2 (2)
O8i—Yb—P4	156.26 (13)	O3—P1—Rb	54.7 (2)
O3—Yb—P4	114.82 (13)	O1—P1—Rb	150.9 (2)
O4ii—Yb—P4	63.63 (12)	O7iv—P1—Rb	101.48 (18)
O1iii—Yb—P4	125.81 (12)	O2—P1—Rb	55.5 (2)
O5—Yb—P4	63.41 (13)	Rbix—P1—Rb	144.73 (6)
O11—Yb—P4	81.96 (12)	O4—P2—O5	118.2 (3)
O9—Yb—P4	19.19 (12)	O4—P2—O12ii	110.5 (3)
O6iv—Yb—P4	90.74 (11)	O5—P2—O12ii	109.0 (3)
O8i—Yb—P3iv	59.09 (13)	O4—P2—O2ii	110.3 (3)
O3—Yb—P3iv	62.33 (13)	O5—P2—O2ii	108.4 (3)
O4ii—Yb—P3iv	156.75 (13)	O12ii—P2—O2ii	98.6 (3)
O1iii—Yb—P3iv	122.81 (12)	O4—P2—Rb	53.8 (2)
O5—Yb—P3iv	123.65 (14)	O5—P2—Rb	64.7 (2)
O11—Yb—P3iv	80.89 (13)	O12ii—P2—Rb	126.9 (2)
O9—Yb—P3iv	91.18 (12)	O2ii—P2—Rb	134.3 (2)
O6iv—Yb—P3iv	19.64 (11)	O4—P2—Rbii	168.4 (2)
P4—Yb—P3iv	110.36 (4)	O5—P2—Rbii	71.5 (2)
O8i—Yb—Rb	125.11 (14)	O12ii—P2—Rbii	69.6 (2)
O3—Yb—Rb	51.84 (13)	O2ii—P2—Rbii	58.8 (2)
O4ii—Yb—Rb	117.65 (12)	Rb—P2—Rbii	136.06 (6)
O1iii—Yb—Rb	120.11 (13)	O11vi—P3—O6	116.9 (3)
O5—Yb—Rb	52.52 (13)	O11vi—P3—O10vii	107.9 (3)
O11—Yb—Rb	125.40 (11)	O6—P3—O10vii	111.2 (3)
O9—Yb—Rb	55.76 (13)	O11vi—P3—O7	109.0 (3)
O6iv—Yb—Rb	63.71 (11)	O6—P3—O7	108.8 (3)
P4—Yb—Rb	63.69 (3)	O10vii—P3—O7	102.0 (3)
P3iv—Yb—Rb	73.93 (3)	O11vi—P3—Rb	57.8 (2)
O8i—Yb—Rbii	109.77 (13)	O6—P3—Rb	59.07 (19)
O3—Yb—Rbii	103.25 (13)	O10vii—P3—Rb	129.2 (2)
O4ii—Yb—Rbii	39.06 (13)	O7—P3—Rb	128.73 (19)
O1iii—Yb—Rbii	40.64 (12)	O11vi—P3—Ybiv	149.9 (2)
O5—Yb—Rbii	54.17 (13)	O6—P3—Ybiv	33.00 (19)
O11—Yb—Rbii	111.43 (12)	O10vii—P3—Ybiv	90.31 (19)
O9—Yb—Rbii	104.20 (12)	O7—P3—Ybiv	89.63 (19)
O6iv—Yb—Rbii	170.36 (11)	Rb—P3—Ybiv	92.05 (4)
P4—Yb—Rbii	85.20 (3)	O8—P4—O9	118.4 (3)
P3iv—Yb—Rbii	161.86 (3)	O8—P4—O12x	109.7 (3)
Rb—Yb—Rbii	106.683 (15)	O9—P4—O12x	110.8 (3)
O4—Rb—O1v	54.42 (14)	O8—P4—O10	107.5 (3)
O4—Rb—O11vi	99.00 (14)	O9—P4—O10	110.1 (3)
O1v—Rb—O11vi	85.77 (14)	O12x—P4—O10	98.4 (3)
O4—Rb—O6	142.98 (13)	O8—P4—Yb	110.0 (2)
O1v—Rb—O6	98.05 (13)	O9—P4—Yb	31.48 (19)
O11vi—Rb—O6	50.08 (14)	O12x—P4—Yb	87.94 (19)
O4—Rb—O2	89.44 (14)	O10—P4—Yb	137.13 (18)
O1v—Rb—O2	91.34 (13)	O8—P4—Rb	67.5 (2)
O11vi—Rb—O2	167.11 (13)	O9—P4—Rb	53.3 (2)
O6—Rb—O2	118.21 (14)	O12x—P4—Rb	147.1 (2)
O4—Rb—O3	73.31 (13)	O10—P4—Rb	113.9 (2)
O1v—Rb—O3	113.31 (13)	Yb—P4—Rb	64.49 (3)
O11vi—Rb—O3	145.61 (14)	P1—O1—Ybiii	142.4 (3)
O6—Rb—O3	143.52 (13)	P1—O1—Rbix	107.9 (2)
O2—Rb—O3	46.43 (13)	Ybiii—O1—Rbix	108.41 (17)
O4—Rb—O5	48.79 (13)	P2viii—O2—P1	129.8 (3)
O1v—Rb—O5	102.94 (13)	P2viii—O2—Rb	95.6 (2)
O11vi—Rb—O5	99.53 (14)	P1—O2—Rb	99.7 (2)
O6—Rb—O5	141.49 (14)	P1—O3—Yb	140.6 (3)
O2—Rb—O5	93.36 (13)	P1—O3—Rb	102.9 (3)
O3—Rb—O5	49.81 (13)	Yb—O3—Rb	93.51 (16)
O4—Rb—O7vii	100.66 (14)	P2—O4—Ybviii	138.6 (3)
O1v—Rb—O7vii	46.25 (13)	P2—O4—Rb	102.2 (2)
O11vi—Rb—O7vii	76.57 (13)	Ybviii—O4—Rb	111.14 (19)
O6—Rb—O7vii	57.20 (13)	P2—O5—Yb	149.0 (3)
O2—Rb—O7vii	92.37 (13)	P2—O5—Rb	90.6 (2)
O3—Rb—O7vii	137.41 (14)	Yb—O5—Rb	91.97 (16)
O5—Rb—O7vii	148.80 (13)	P2—O5—Rbii	84.9 (2)
O4—Rb—O9	98.07 (14)	Yb—O5—Rbii	93.09 (16)
O1v—Rb—O9	145.46 (13)	Rb—O5—Rbii	174.93 (17)
O11vi—Rb—O9	77.95 (13)	P3—O6—Ybiv	127.4 (3)
O6—Rb—O9	94.50 (13)	P3—O6—Rb	95.7 (2)
O2—Rb—O9	110.67 (12)	Ybiv—O6—Rb	136.85 (19)
O3—Rb—O9	70.33 (13)	P1iv—O7—P3	130.7 (3)
O5—Rb—O9	51.39 (12)	P1iv—O7—Rbxi	92.3 (2)
O7vii—Rb—O9	150.34 (12)	P3—O7—Rbxi	135.0 (2)
O4—Rb—O12	89.65 (13)	P4—O8—Ybvi	147.0 (3)
O1v—Rb—O12	57.93 (13)	P4—O9—Yb	129.3 (3)
O11vi—Rb—O12	127.26 (12)	P4—O9—Rb	105.7 (2)
O6—Rb—O12	95.14 (13)	Yb—O9—Rb	88.25 (15)
O2—Rb—O12	42.48 (12)	P3xi—O10—P4	124.3 (3)
O3—Rb—O12	86.74 (13)	P3i—O11—Yb	146.7 (3)
O5—Rb—O12	123.37 (12)	P3i—O11—Rbi	97.3 (2)
O7vii—Rb—O12	50.74 (12)	Yb—O11—Rbi	115.97 (17)
O9—Rb—O12	152.28 (12)	P2viii—O12—P4xii	133.6 (3)
O4—Rb—P3	121.61 (10)	P2viii—O12—Rb	84.9 (2)
O1v—Rb—P3	91.92 (10)	P4xii—O12—Rb	141.4 (2)
O11vi—Rb—P3	24.90 (10)