Na₃Sc₂(BO₃)₃

Single crystals of tris­odium discandium tris­borate have been grown by slowly cooling a NaBO₂-containing melt from 1273 K to room temperature. The title compound adopts a new structure type and contains distorted ScO₆ octa­hedra, NaO₈ polyhedra and triangular BO₃ groups as simple building units. Two ScO₆ octa­hedra share triangular faces along the c axis, forming an [Sc₂O₉] dimer. By sharing corners and edges with the other building units, the three-dimensional framework is accomplished. All atoms except O1 are in special positions: Sc (site symmetry 3.), Na (.2), O2 (.2) and B (.2).

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](O-B) = 0.002 Å
• R factor = 0.019
• wR factor = 0.055
• Data-to-parameter ratio = 11.3

checkCIF/PLATON results

No syntax errors found



Alert level A
PLAT430_ALERT_2_A Short Inter D...A Contact  O1     ..  O1      ..       2.36 Ang.

Author Response: The typical distance between two O atoms in a planner BO3 triangle is 2.37 Ang.

Alert level C
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.33 Ratio
PLAT062_ALERT_4_C Rescale T(min) & T(max) by .....................       0.90
PLAT731_ALERT_1_C Bond    Calc  2.5038(18), Rep   2.5037(8) ......       2.25 su-Ra
              NA   -O2      1.555   2.655
PLAT732_ALERT_1_C Angle   Calc    92.08(8), Rep    92.07(3) ......       2.67 su-Ra
              B    -O2   -NA      1.555   1.555   1.555

Alert level G
ABSTM02_ALERT_3_G  When printed, the submitted absorption T values will be
            replaced by the scaled T values. Since the ratio of scaled T's
            is identical to the ratio of reported T values, the scaling
            does not imply a change to the absorption corrections used in
            the study.
            Ratio of Tmax expected/reported      0.902
            Tmax scaled      0.766 Tmin scaled      0.652
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

   1 ALERT level A = In general: serious problem
   0 ALERT level B = Potentially serious problem
   5 ALERT level C = Check and explain
   3 ALERT level G = General alerts; check

   6 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   1 ALERT type 2 Indicator that the structure model may be wrong or deficient
   1 ALERT type 3 Indicator that the structure quality may be low
   1 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: CrystalClear (Rigaku, 2000); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: Balls and Sticks (Kang & Ozawa, 2002) and DIAMOND (Brandenburg, 2004); software used to prepare material for publication: enCIFer (Allen et al., 2005).

Trisodium discandium trisorthoborate

Crystal data

Na3Sc2(BO3)3	Dx = 2.614 Mg m^−3
Mr = 335.32	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, R3c	Cell parameters from 1053 reflections
Hall symbol: -R 3 2"c	θ = 2.9–27.5°
a = 8.6128 (6) Å	µ = 1.77 mm^−1
c = 19.897 (2) Å	T = 293 K
V = 1278.24 (18) Å^3	Block, colourless
Z = 6	0.3 × 0.2 × 0.15 mm
F(000) = 972

Data collection

Rigaku Mercury CCD diffractometer	329 independent reflections
Radiation source: fine-focus sealed tube	326 reflections with I > 2σ(I)
Graphite Monochromator monochromator	Rint = 0.020
Detector resolution: 14.6306 pixels mm^-1	θmax = 27.5°, θmin = 4.7°
ω scans	h = −11→11
Absorption correction: multi-scan (CrystalClear; Rigaku, 2000)	k = −11→11
Tmin = 0.723, Tmax = 0.850	l = −25→25
2758 measured reflections

Refinement

Refinement on F^2	0 restraints
Least-squares matrix: full	w = 1/[σ^2(Fo^2) + (0.0181P)^2 + 2.8185P] where P = (Fo^2 + 2Fc^2)/3
R[F^2 > 2σ(F^2)] = 0.019	(Δ/σ)max < 0.001
wR(F^2) = 0.055	Δρmax = 0.30 e Å^−3
S = 1.40	Δρmin = −0.48 e Å^−3
329 reflections	Extinction correction: SHELXL97, Fc^*=kFc[1+0.001xFc^2λ^3/sin(2θ)]^-1/4
29 parameters	Extinction coefficient: 0.0145 (11)

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
Sc	0.6667	0.3333	0.00543 (2)	0.0053 (2)
Na	1.00211 (11)	0.3333	0.0833	0.0220 (3)
O1	0.69320 (16)	0.55068 (16)	−0.04304 (6)	0.0178 (3)
O2	0.6667	0.15509 (17)	0.0833	0.0102 (4)
B	0.6667	−0.0054 (3)	0.0833	0.0072 (4)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sc	0.0057 (2)	0.0057 (2)	0.0045 (3)	0.00284 (12)	0	0
Na	0.0132 (4)	0.0231 (5)	0.0330 (6)	0.0115 (3)	0.0030 (2)	0.0059 (4)
O1	0.0161 (6)	0.0189 (6)	0.0221 (7)	0.0115 (5)	0.0060 (4)	0.0128 (5)
O2	0.0157 (8)	0.0091 (5)	0.0081 (7)	0.0078 (4)	−0.0009 (5)	−0.0004 (3)
B	0.0069 (10)	0.0076 (8)	0.0069 (9)	0.0034 (5)	0.0003 (7)	0.0001 (4)

Geometric parameters (Å, º)

Sc—O1^i	2.0146 (11)	Na—B^vii	2.807 (2)
Sc—O1^ii	2.0146 (11)	Na—O1^viii	2.8220 (12)
Sc—O1	2.0146 (11)	Na—O1^ix	2.8220 (12)
Sc—O2^iii	2.1816 (11)	Na—B	2.9032 (12)
Sc—O2^ii	2.1816 (11)	Na—B^ii	2.9032 (12)
Sc—O2	2.1816 (11)	Na—Sc^iii	3.2786 (9)
Sc—Sc^iii	3.1001 (9)	B—O2	1.382 (3)
Sc—Na	3.2787 (9)	O2—Sc^iii	2.1816 (11)
Sc—Na^i	3.2787 (9)	O2—Na^i	2.5037 (8)
Sc—Na^ii	3.2787 (9)	O1—B^x	1.3624 (15)
Sc—Na^iv	3.3630 (5)	O1—Na^v	2.4302 (14)
Sc—Na^v	3.3630 (5)	O1—Na^ii	2.7644 (13)
Na—O1^v	2.4302 (14)	O1—Na^xi	2.8220 (12)
Na—O1^vi	2.4302 (14)	B—O1^xii	1.3624 (15)
Na—O2	2.5037 (8)	B—O1^viii	1.3624 (15)
Na—O2^ii	2.5037 (8)	B—Na^xiii	2.807 (2)
Na—O1^iii	2.7643 (13)	B—Na^i	2.9032 (12)
Na—O1^i	2.7644 (13)
O1^i—Sc—O1^ii	98.99 (5)	O1^iii—Na—O1^viii	76.13 (4)
O1^i—Sc—O1	98.99 (5)	O1^i—Na—O1^viii	98.10 (3)
O1^ii—Sc—O1	98.99 (5)	O1^v—Na—O1^ix	70.92 (5)
O1^i—Sc—O2^iii	162.57 (5)	O1^vi—Na—O1^ix	122.54 (3)
O1^ii—Sc—O2^iii	88.47 (4)	O2—Na—O1^ix	113.76 (5)
O1—Sc—O2^iii	95.34 (4)	O2^ii—Na—O1^ix	52.60 (4)
O1^i—Sc—O2^ii	95.34 (4)	O1^iii—Na—O1^ix	98.10 (3)
O1^ii—Sc—O2^ii	162.57 (5)	O1^i—Na—O1^ix	76.13 (4)
O1—Sc—O2^ii	88.47 (4)	B^vii—Na—O1^ix	96.93 (3)
O2^iii—Sc—O2^ii	75.09 (5)	O1^viii—Na—O1^ix	166.14 (6)
O1^i—Sc—O2	88.47 (4)	B—O2—Sc^iii	134.72 (3)
O1^ii—Sc—O2	95.34 (4)	B—O2—Sc	134.72 (3)
O1—Sc—O2	162.57 (5)	Sc^iii—O2—Sc	90.55 (6)
O2^iii—Sc—O2	75.09 (4)	B—O2—Na	92.07 (3)
O2^ii—Sc—O2	75.09 (4)	Sc^iii—O2—Na	88.54 (3)
O1^v—Na—O1^vi	58.07 (5)	Sc—O2—Na	88.54 (3)
O1^v—Na—O2	158.42 (3)	B—O2—Na^i	92.07 (3)
O1^vi—Na—O2	123.49 (4)	Sc^iii—O2—Na^i	88.54 (3)
O1^v—Na—O2^ii	123.49 (4)	Sc—O2—Na^i	88.54 (3)
O1^vi—Na—O2^ii	158.42 (3)	Na—O2—Na^i	175.85 (7)
O2—Na—O2^ii	64.15 (7)	B^x—O1—Sc	165.57 (10)
O1^v—Na—O1^iii	129.23 (4)	B^x—O1—Na^v	91.00 (10)
O1^vi—Na—O1^iii	94.78 (3)	Sc—O1—Na^v	97.90 (4)
O2—Na—O1^iii	72.01 (3)	B^x—O1—Na^ii	101.50 (7)
O2^ii—Na—O1^iii	67.37 (3)	Sc—O1—Na^ii	85.10 (5)
O1^v—Na—O1^i	94.78 (3)	Na^v—O1—Na^ii	114.82 (5)
O1^vi—Na—O1^i	129.23 (4)	B^x—O1—Na^xi	79.58 (8)
O2—Na—O1^i	67.37 (3)	Sc—O1—Na^xi	86.41 (4)
O2^ii—Na—O1^i	72.01 (3)	Na^v—O1—Na^xi	141.28 (5)
O1^iii—Na—O1^i	131.68 (6)	Na^ii—O1—Na^xi	103.87 (4)
O1^v—Na—O1^viii	122.53 (3)	O1^xii—B—O1^viii	119.94 (19)
O1^vi—Na—O1^viii	70.92 (5)	O1^xii—B—O2	120.03 (9)
O2—Na—O1^viii	52.61 (4)	O1^viii—B—O2	120.03 (9)
O2^ii—Na—O1^viii	113.76 (5)

Symmetry codes: (i) −x+y+1, −x+1, z; (ii) −y+1, x−y, z; (iii) y+1/3, x−1/3, −z+1/6; (iv) x−y, x−1, −z; (v) −x+2, −y+1, −z; (vi) −x+y+4/3, y−1/3, z+1/6; (vii) y+4/3, x−1/3, −z+1/6; (viii) −y+4/3, −x+2/3, z+1/6; (ix) x−y+1, x, −z; (x) −y+2/3, −x+4/3, z−1/6; (xi) y, −x+y+1, −z; (xii) y, −x+y, −z; (xiii) −y+1, x−y−1, z.