RbLi₂Ga₂(BO₃)₃

The structure of rubidium dilithium digallium tris­(borate), RbLi₂Ga₂(BO₃)₃, contains two-dimensional sheets of open-branched rings of GaO₄ tetrahedra and planar BO₃ triangles that are joined by LiO₄ tetrahedra to form a three-dimensional framework. Ten-coordinate Rb atoms lie on twofold axes and occupy channels within the framework that extend along the b axis.

Computing details

Data collection: MSC/AFC6R Diffractometer Control Software (Molecular Structure Corporation. 1999); cell refinement: MSC/AFC6R Diffractometer Control Software; data reduction: TEXSAN (Molecular Structure Corporation. 1997); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997).

(I)

Crystal data

RbLi2Ga2(BO3)3	F(000) = 384
Mr = 415.22	Dx = 3.470 Mg m^−3
Monoclinic, P2/c	Mo Kα radiation, λ = 0.71069 Å
a = 6.297 (4) Å	Cell parameters from 25 reflections
b = 4.951 (3) Å	θ = 15–20°
c = 12.751 (6) Å	µ = 12.89 mm^−1
β = 91.65 (6)°	T = 296 K
V = 397.4 (4) Å^3	Block, colorless
Z = 2	0.30 × 0.15 × 0.05 mm

Data collection

Rigaku AFC6R diffractometer	1425 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.022
Graphite monochromator	θmax = 35.1°, θmin = 3.2°
ω/2θ scans	h = −10→10
Absorption correction: ψ scan (North et al., 1968)	k = −8→8
Tmin = 0.113, Tmax = 0.565	l = −20→20
3632 measured reflections	3 standard reflections every 200 reflections
1753 independent reflections	intensity decay: 0.3%

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	Primary atom site location: structure-invariant direct methods
R[F^2 > 2σ(F^2)] = 0.026	Secondary atom site location: difference Fourier map
wR(F^2) = 0.072	w = 1/[σ^2(Fo^2) + (0.0437P)^2 + 0.1503P] where P = (Fo^2 + 2Fc^2)/3
S = 1.05	(Δ/σ)max = 0.001
1753 reflections	Δρmax = 1.72 e Å^−3
79 parameters	Δρmin = −1.32 e Å^−3

Special details

Experimental. laboratory synthesized crystal

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.

The structure was solved by using direct methods and the program SHELX97. All relections were employed with the exception of 015 and 202 which were excluded.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq
Rb	0.0000	0.20812 (7)	0.7500	0.01928 (8)
Ga	0.23456 (3)	0.68384 (4)	0.564176 (17)	0.00877 (7)
O1	0.5000	0.3967 (5)	0.7500	0.0171 (4)
O2	0.2421 (2)	0.9123 (3)	0.44989 (11)	0.0106 (2)
O3	0.4015 (3)	0.8202 (3)	0.67083 (12)	0.0129 (3)
O4	−0.0423 (2)	0.7005 (3)	0.60593 (13)	0.0128 (3)
O5	0.3014 (3)	0.3327 (3)	0.53427 (13)	0.0138 (3)
B1	0.1945 (3)	1.1837 (4)	0.45842 (17)	0.0089 (3)
B2	0.5000	0.6664 (6)	0.7500	0.0098 (5)
Li	−0.4959 (6)	0.1719 (8)	0.6347 (3)	0.0139 (7)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Rb	0.02288 (15)	0.02040 (16)	0.01442 (14)	0.000	−0.00201 (11)	0.000
Ga	0.01016 (10)	0.00669 (10)	0.00929 (10)	0.00051 (7)	−0.00255 (7)	−0.00016 (7)
O1	0.0314 (12)	0.0072 (8)	0.0125 (9)	0.000	−0.0032 (8)	0.000
O2	0.0146 (6)	0.0071 (6)	0.0101 (6)	0.0008 (5)	0.0006 (5)	−0.0001 (5)
O3	0.0176 (7)	0.0096 (6)	0.0111 (6)	−0.0024 (5)	−0.0073 (5)	0.0022 (5)
O4	0.0111 (6)	0.0152 (7)	0.0119 (6)	0.0032 (5)	−0.0019 (5)	0.0027 (5)
O5	0.0166 (7)	0.0085 (6)	0.0159 (7)	0.0021 (5)	−0.0065 (6)	−0.0029 (5)
B1	0.0101 (8)	0.0086 (8)	0.0081 (8)	0.0004 (7)	0.0007 (6)	0.0004 (6)
B2	0.0114 (11)	0.0085 (11)	0.0094 (11)	0.000	−0.0003 (9)	0.000
Li	0.0129 (16)	0.0144 (17)	0.0144 (17)	−0.0001 (14)	−0.0008 (13)	−0.0016 (14)

Geometric parameters (Å, º)

Rb—O1	3.284 (2)	O2—Li^ii	1.997 (5)
Rb—O1^i	3.284 (2)	O2—Rb^ii	2.992 (2)
Rb—O2^ii	2.992 (2)	O3—B2	1.395 (2)
Rb—O2^iii	2.992 (2)	O3—Li^viii	1.918 (4)
Rb—O3^iv	3.354 (2)	O3—Rb^ix	3.354 (2)
Rb—O3^v	3.354 (2)	O4—B1^x	1.369 (3)
Rb—O4^vi	3.059 (2)	O4—Rb^ix	3.120 (2)
Rb—O4	3.059 (2)	O5—B1^v	1.377 (3)
Rb—O4^v	3.120 (2)	O5—Li^vii	1.951 (5)
Rb—O4^iv	3.120 (2)	B1—O2	1.382 (3)
Ga—O2	1.8464 (16)	B1—O4^x	1.369 (3)
Ga—O3	1.8245 (18)	B1—O5^ix	1.377 (3)
Ga—O4	1.839 (2)	B1—Rb^ii	3.484 (3)
Ga—O5	1.8317 (18)	B2—O1	1.335 (4)
O1—B2	1.335 (4)	B2—O3^xi	1.395 (2)
O1—Li^vii	1.845 (4)	Li—O1^i	1.845 (4)
O1—Li^vi	1.845 (4)	Li—O2^ii	1.997 (5)
O1—Rb^vii	3.284 (2)	Li—O3^xii	1.918 (4)
O2—B1	1.382 (3)	Li—O5^i	1.951 (5)
O2^ii—Rb—O2^iii	157.02 (6)	O5—Ga—O2	113.95 (8)
O2^ii—Rb—O4^vi	134.72 (5)	O4—Ga—O2	104.31 (8)
O2^iii—Rb—O4^vi	67.28 (5)	B2—O1—Li^vii	127.10 (14)
O2^ii—Rb—O4	67.28 (5)	B2—O1—Li^vi	127.10 (14)
O2^iii—Rb—O4	134.72 (5)	Li^vii—O1—Li^vi	105.8 (3)
O4^vi—Rb—O4	74.35 (7)	B2—O1—Rb	106.52 (4)
O2^ii—Rb—O4^v	45.99 (4)	Li^vii—O1—Rb	82.17 (14)
O2^iii—Rb—O4^v	111.95 (5)	Li^vi—O1—Rb	78.06 (14)
O4^vi—Rb—O4^v	179.16 (4)	B2—O1—Rb^vii	106.52 (4)
O4—Rb—O4^v	106.49 (6)	Li^vii—O1—Rb^vii	78.06 (14)
O2^ii—Rb—O4^iv	111.95 (5)	Li^vi—O1—Rb^vii	82.17 (14)
O2^iii—Rb—O4^iv	45.99 (4)	Rb—O1—Rb^vii	146.96 (8)
O4^vi—Rb—O4^iv	106.49 (6)	B1—O2—Ga	121.53 (13)
O4—Rb—O4^iv	179.16 (4)	B1—O2—Li^ii	115.12 (17)
O4^v—Rb—O4^iv	72.67 (7)	Ga—O2—Li^ii	109.71 (14)
O2^ii—Rb—O1	121.45 (5)	B1—O2—Rb^ii	98.88 (11)
O2^iii—Rb—O1	65.90 (6)	Ga—O2—Rb^ii	121.75 (7)
O4^vi—Rb—O1	72.93 (6)	Li^ii—O2—Rb^ii	83.95 (13)
O4—Rb—O1	80.81 (6)	B2—O3—Ga	124.88 (15)
O4^v—Rb—O1	107.14 (5)	B2—O3—Li^viii	121.57 (18)
O4^iv—Rb—O1	99.41 (5)	Ga—O3—Li^viii	110.35 (15)
O2^ii—Rb—O1^i	65.90 (6)	B2—O3—Rb^ix	114.70 (11)
O2^iii—Rb—O1^i	121.45 (5)	Ga—O3—Rb^ix	90.74 (7)
O4^vi—Rb—O1^i	80.81 (6)	Li^viii—O3—Rb^ix	79.31 (14)
O4—Rb—O1^i	72.93 (5)	B1^x—O4—Ga	119.87 (14)
O4^v—Rb—O1^i	99.41 (5)	B1^x—O4—Rb	137.81 (13)
O4^iv—Rb—O1^i	107.14 (5)	Ga—O4—Rb	94.09 (6)
O1—Rb—O1^i	146.96 (8)	B1^x—O4—Rb^ix	93.54 (12)
O2^ii—Rb—O3^iv	76.83 (6)	Ga—O4—Rb^ix	98.10 (7)
O2^iii—Rb—O3^iv	89.98 (6)	Rb—O4—Rb^ix	106.49 (6)
O4^vi—Rb—O3^iv	109.20 (6)	B1^v—O5—Ga	122.96 (14)
O4—Rb—O3^iv	125.71 (5)	B1^v—O5—Li^vii	122.68 (19)
O4^v—Rb—O3^iv	70.34 (6)	Ga—O5—Li^vii	113.61 (15)
O4^iv—Rb—O3^iv	54.11 (5)	B1^v—O5—Rb	101.27 (13)
O1—Rb—O3^iv	153.37 (4)	Ga—O5—Rb	82.43 (6)
O1^i—Rb—O3^iv	55.37 (6)	Li^vii—O5—Rb	76.58 (14)
O2^ii—Rb—O3^v	89.98 (6)	O4^x—B1—O5^ix	121.08 (19)
O2^iii—Rb—O3^v	76.83 (6)	O4^x—B1—O2	120.66 (18)
O4^vi—Rb—O3^v	125.71 (5)	O5^ix—B1—O2	118.25 (18)
O4—Rb—O3^v	109.20 (6)	O1—B2—O3^xi	123.07 (13)
O4^v—Rb—O3^v	54.11 (5)	O1—B2—O3	123.07 (13)
O4^iv—Rb—O3^v	70.34 (6)	O3^xi—B2—O3	113.9 (3)
O1—Rb—O3^v	55.37 (6)	O1^i—Li—O3^xii	110.1 (2)
O1^i—Rb—O3^v	153.37 (4)	O1^i—Li—O5^i	104.7 (2)
O3^iv—Rb—O3^v	110.13 (7)	O3^xii—Li—O5^i	108.0 (2)
O3—Ga—O5	112.05 (7)	O1^i—Li—O2^ii	125.9 (2)
O3—Ga—O4	107.37 (9)	O3^xii—Li—O2^ii	102.73 (19)
O5—Ga—O4	109.16 (8)	O5^i—Li—O2^ii	104.4 (2)
O3—Ga—O2	109.52 (8)

Symmetry codes: (i) x−1, y, z; (ii) −x, −y+1, −z+1; (iii) x, −y+1, z+1/2; (iv) −x, y−1, −z+3/2; (v) x, y−1, z; (vi) −x, y, −z+3/2; (vii) x+1, y, z; (viii) x+1, y+1, z; (ix) x, y+1, z; (x) −x, −y+2, −z+1; (xi) −x+1, y, −z+3/2; (xii) x−1, y−1, z.