Tricadmium bis­(borate), Cd₃(BO₃)₂

The crystal structure of cadmium orthoborate, Cd₃(BO₃)₂, contains two crystallographically distinct Cd atoms in octa­hedral coordination with site symmetries 2/m and 2, and one unique B atom in triangular coordination with site symmetry m. The CdO₆ octa­hedra and BO₃ triangles share corners and edges to form a three-dimensional framework.

Key indicators

• Single-crystal X-ray study
• T = 290 K
• Mean [sigma](O-B)= 0.005 Å
• R factor = 0.034
• wR factor = 0.123
• Data-to-parameter ratio = 18.8

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Computing details

Data collection: Rigaku/AFC Diffractometer Control Software (Rigaku, 1994); cell refinement: Rigaku/AFC Diffractometer Control Software; data reduction: Rigaku/AFC Diffractometer Control Software; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ATOMS (Dowty, 1999); software used to prepare material for publication: SHELXL97.

Tricadmium bis(borate)

Crystal data

Cd3(BO3)2	F(000) = 404
Mr = 454.82	Dx = 5.868 Mg m^−3
Orthorhombic, Pnnm	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2 2n	Cell parameters from 25 reflections
a = 5.968 (1) Å	θ = 18.5–22.4°
b = 4.786 (1) Å	µ = 12.24 mm^−1
c = 9.012 (2) Å	T = 290 K
V = 257.41 (9) Å^3	Prism, colourless
Z = 2	0.20 × 0.15 × 0.10 mm

Data collection

Rigaku AFC-7R diffractometer	505 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	Rint = 0.021
Graphite monochromator	θmax = 34.9°, θmin = 4.1°
ω/2θ scans	h = 0→9
Absorption correction: ψ scan (Kopfmann & Huber, 1968)	k = 0→7
Tmin = 0.109, Tmax = 0.289	l = 0→14
705 measured reflections	3 standard reflections every 150 reflections
601 independent reflections	intensity decay: 1.7%

Refinement

Refinement on F^2	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F^2 > 2σ(F^2)] = 0.034	w = 1/[σ^2(Fo^2) + (0.0703P)^2 + 1.0922P] where P = (Fo^2 + 2Fc^2)/3
wR(F^2) = 0.123	(Δ/σ)max < 0.001
S = 1.19	Δρmax = 2.41 e Å^−3
601 reflections	Δρmin = −2.11 e Å^−3
32 parameters	Extinction correction: SHELXL97 (Sheldrick, 1997), Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.010 (2)

Special details

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.

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

	x	y	z	Uiso*/Ueq
Cd1	0.0000	0.0000	0.0000	0.0140 (2)
Cd2	0.0000	0.5000	0.31096 (4)	0.0109 (2)
B	−0.2601 (10)	0.4648 (12)	0.0000	0.0107 (9)
O1	0.3192 (6)	0.2573 (8)	0.0000	0.0117 (6)
O2	−0.2171 (5)	0.3196 (6)	0.1320 (3)	0.0124 (5)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Cd1	0.0103 (3)	0.0103 (3)	0.0213 (4)	0.00104 (14)	0.000	0.000
Cd2	0.0113 (3)	0.0128 (3)	0.0087 (3)	0.00022 (10)	0.000	0.000
B	0.008 (2)	0.0096 (19)	0.014 (2)	−0.0012 (16)	0.000	0.000
O1	0.0117 (14)	0.0115 (15)	0.0118 (14)	0.0003 (11)	0.000	0.000
O2	0.0139 (10)	0.0128 (11)	0.0104 (9)	−0.0009 (9)	−0.0021 (9)	0.0010 (9)

Geometric parameters (Å, º)

Cd1—O1	2.269 (4)	Cd2—O2^ix	2.336 (3)
Cd1—O1^i	2.269 (4)	Cd2—O2^x	2.336 (3)
Cd1—O2	2.331 (3)	Cd2—O1^xi	2.363 (3)
Cd1—O2^i	2.331 (3)	Cd2—O1^xii	2.363 (3)
Cd1—O2^ii	2.331 (3)	Cd2—Cd2^xiii	3.4073 (11)
Cd1—O2^iii	2.331 (3)	Cd2—Cd1^xi	3.4361 (5)
Cd1—B^i	2.713 (6)	Cd2—Cd1^x	3.4361 (5)
Cd1—B	2.713 (6)	B—O1^xiv	1.376 (7)
Cd1—Cd2^iv	3.4361 (5)	B—O2^ii	1.402 (4)
Cd1—Cd2^v	3.4361 (5)	B—O2	1.402 (4)
Cd1—Cd2^vi	3.4361 (5)	O1—B^xiv	1.376 (7)
Cd1—Cd2^vii	3.4361 (5)	O1—Cd2^vi	2.363 (3)
Cd2—O2	2.241 (3)	O1—Cd2^iv	2.363 (3)
Cd2—O2^viii	2.241 (3)	O2—Cd2^vii	2.336 (3)
O1—Cd1—O1^i	180.00 (11)	O2^ix—Cd2—O1^xi	81.53 (12)
O1—Cd1—O2	96.35 (11)	O2^x—Cd2—O1^xi	80.22 (11)
O1^i—Cd1—O2	83.65 (11)	O2—Cd2—O1^xii	93.10 (10)
O1—Cd1—O2^i	83.65 (11)	O2^viii—Cd2—O1^xii	169.54 (11)
O1^i—Cd1—O2^i	96.35 (11)	O2^ix—Cd2—O1^xii	80.22 (11)
O2—Cd1—O2^i	180.00 (17)	O2^x—Cd2—O1^xii	81.53 (12)
O1—Cd1—O2^ii	96.35 (11)	O1^xi—Cd2—O1^xii	87.72 (14)
O1^i—Cd1—O2^ii	83.65 (11)	O1^xiv—B—O2^ii	121.8 (2)
O2—Cd1—O2^ii	61.40 (13)	O1^xiv—B—O2	121.8 (2)
O2^i—Cd1—O2^ii	118.60 (13)	O2^ii—B—O2	116.2 (5)
O1—Cd1—O2^iii	83.65 (11)	B^xiv—O1—Cd1	108.0 (3)
O1^i—Cd1—O2^iii	96.35 (11)	B^xiv—O1—Cd2^vi	128.38 (15)
O2—Cd1—O2^iii	118.60 (13)	Cd1—O1—Cd2^vi	95.77 (12)
O2^i—Cd1—O2^iii	61.40 (13)	B^xiv—O1—Cd2^iv	128.38 (15)
O2^ii—Cd1—O2^iii	180.00 (12)	Cd1—O1—Cd2^iv	95.77 (12)
O2—Cd2—O2^viii	87.99 (15)	Cd2^vi—O1—Cd2^iv	92.28 (14)
O2—Cd2—O2^ix	108.89 (5)	B—O2—Cd2	121.7 (3)
O2^viii—Cd2—O2^ix	89.58 (7)	B—O2—Cd1	89.6 (2)
O2—Cd2—O2^x	89.58 (7)	Cd2—O2—Cd1	107.39 (12)
O2^viii—Cd2—O2^x	108.89 (5)	B—O2—Cd2^vii	112.3 (3)
O2^ix—Cd2—O2^x	154.59 (13)	Cd2—O2—Cd2^vii	120.80 (12)
O2—Cd2—O1^xi	169.54 (11)	Cd1—O2—Cd2^vii	94.84 (10)
O2^viii—Cd2—O1^xi	93.10 (10)

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