Trisodium scandium bis­­(orthoborate)

Single crystals of tris­odium scandium bis­(orthoborate), Na₃Sc(BO₃)₂, have been obtained by spontaneous crystallization from an Na₂O–Sc₂O₃–B₂O₃ melt. The crystal structure features a three-dimensional framework composed of planar [BO₃]³⁻ groups and distorted ScO₆ octa­hedra with Na atoms in the cavities. The Sc atom occupies a special position (Wyckoff position 2b, site symmetry -1) and of the two Na atoms, one occupies a special position (Wyckoff position 2c, site symmetry -1).

Related literature

For Na₃Sc₂(BO₃)₃, see: Zhang et al. (2006) and for NaScB₂O₅, see: Becker & Held (2001). For similar structures, see: Cai et al. (2011). The program STRUCTURE TIDY (Gelato & Parthé, 1987) was used to standardize the structural data.

Experimental

Crystal data

• Na₃Sc(BO₃)₂

• M_r = 231.55

• Monoclinic, P 2₁ /c

• a = 5.0739 (10) Å

• b = 8.9930 (18) Å

• c = 7.029 (2) Å

• β = 123.60 (2)°

• V = 267.14 (11) ų

• Z = 2

• Mo Kα radiation

• μ = 1.58 mm⁻¹

• T = 153 K

• 0.27 × 0.14 × 0.09 mm

Data collection

• Rigaku Saturn724+ diffractometer

• Absorption correction: multi-scan (ABSCOR; Higashi, 1995) T_min = 0.824, T_max = 1

• 3029 measured reflections

• 847 independent reflections

• 760 reflections with I > 2σ(I)

• R_int = 0.026

Refinement

• R[F² > 2σ(F²)] = 0.027

• wR(F²) = 0.067

• S = 1.22

• 847 reflections

• 58 parameters

• Δρ_max = 0.35 e Å⁻³

• Δρ_min = −0.62 e Å⁻³

Data collection: CrystalClear (Rigaku, 2008); cell refinement: CrystalClear; data reduction: CrystalClear; program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: SHELXL97.

Supporting information

S1. Comment

In efforts to identify new borates as optical materials or catalysts, investigations have been carried out in the Na₂O—Sc₂O₃—B₂O₃ system, in which, two phases are already known, viz. Na₃Sc₂(BO₃)₃ (Zhang et al., 2006) and NaScB₂O₅ (Becker & Held, 2001). Here, we report a new compound, Na₃Sc(BO₃)₂.

The fundamental building units of the title compounds are triangular [BO₃]^3- groups and irregular ScO₆ octahedra. Each [BO₃]^3- group connects to three ScO₆ octahedra, and each ScO₆ octahedron are connected to six [BO₃]^3- groups by corner sharing, thereby constructing a three-dimensional framework whose cavities are filled with Na⁺ cations. Sc occupies a special position (Wyckoff position 2b, site symmetry –1), of the two Na atoms, one occupies a special positions (Wyckoff position 2c, site symmetry –1). Na2 occupies a general position. The B—O bond lengths range from 1.3708 (17) to 1.3802 (19) Å, and the mean O—B—O bond angles are equal to 120 (12)° which indicates that the [BO₃]^3- groups are almost planar. The Sc³⁺ cation is six-coordinated by oxygen atoms to form a distorted ScO₆ octahedron with Sc—O bond lengths ranging from 2.0765 (11) to 2.1285 (11) Å. The Na atoms appear in two crystallographically different environments. The Na1 and Na2 atoms are six- and eight-coordinated by oxygen atoms, respectively. The Na—O bond lengths range from 2.3448 (12) to 2.8515 (15) Å. These abovementioned values are normal in borates such as Na₃Sc₂(BO₃)₃ and NaScB₂O₅.

The structure of the title compound is closely related to Li₃Sc(BO₃)₃ (Cai et al., 2011) which is crystallized in the same space group. The crystal structure of Li₃Sc(BO₃)₃ could also be characterized as a three-dimensional framework constructed by planar [BO₃]^3- groups and irregular ScO₆ octahedra. Both Na and Li atoms occupy two crystallographically independent sites, but Li atoms are four-coordinated by oxygen atoms due to their small ionic radii.

Related literature

The Sc—O bond lengths and Na—O bond lengths are similar to those in the two phases already known, viz. Na₃Sc₂(BO₃)₃ (Zhang et al., 2006) and NaScB₂O₅ (Becker & Held, 2001). For similar structures, see: Cai et al. (2011). The program STRUCTURE TIDY (Gelato & Parthé, 1987) was used to standardize the atomic coordinates.

S2. Experimental

The composition of the mixture for crystal growth was 10:1:10 of Na₂CO₃ (analytically pure), Sc₂O₃ (analytically pure), and B₂O₃ (analytically pure). This mixture was heated in a platinum crucible to 1373 K, held at this temperature for several hours, and then the transparent melt was cooled slowly from 1373 K to 1223 K at 3 K h^-1. Upon further cooling to room temperature, block shaped colorless crystals were obtained.

S3. Refinement

The structure was solved with the direct methods program SHELXS97 and refined with the least-squares program SHELXL97 of the SHELXTL.PC suite of programs. The final refinement included anisotropic displacement parameters and a secondary extinction correction. The program STRUCTURE TIDY (Gelato & Parthé, 1987) was then employed to standardize the atomic coordinates.

Computing details

Data collection: CrystalClear (Rigaku, 2008); cell refinement: CrystalClear (Rigaku, 2008); data reduction: CrystalClear (Rigaku, 2008); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008); molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: SHELXL97 (Sheldrick, 2008).

Figures

	Fig. 1. The structure of Na3Sc(BO3)2 with displacement ellipsoids drawn at the 80% probability level.
	Fig. 2. The structure of Na3Sc(BO3)2 given in the polyhedral description. [ScO6] octahedra are aqua, and [BO3] units are dark yellow.

Trisodium scandium bis(orthoborate)

Crystal data

Na3Sc(BO3)2	F(000) = 224
Mr = 231.55	Dx = 2.879 Mg m^−3
Monoclinic, P21/c	Mo Kα radiation, λ = 0.71073 Å
Hall symbol: -P 2ybc	Cell parameters from 2093 reflections
a = 5.0739 (10) Å	θ = 3.6–31.0°
b = 8.9930 (18) Å	µ = 1.58 mm^−1
c = 7.029 (2) Å	T = 153 K
β = 123.60 (2)°	Prism, colourless
V = 267.14 (11) Å^3	0.27 × 0.14 × 0.09 mm
Z = 2

Data collection

Rigaku Saturn724+ diffractometer	847 independent reflections
Radiation source: fine-focus sealed tube	760 reflections with I > 2σ(I)
Graphite monochromator	Rint = 0.026
Detector resolution: 28.5714 pixels mm^-1	θmax = 30.9°, θmin = 4.2°
ω scans	h = −7→6
Absorption correction: multi-scan (ABSCOR; Higashi, 1995)	k = −13→13
Tmin = 0.824, Tmax = 1.000	l = −10→8
3029 measured reflections

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)] = 0.027	Secondary atom site location: difference Fourier map
wR(F^2) = 0.067	w = 1/[σ^2(Fo^2) + (0.030P)^2] where P = (Fo^2 + 2Fc^2)/3
S = 1.22	(Δ/σ)max < 0.001
847 reflections	Δρmax = 0.35 e Å^−3
58 parameters	Δρmin = −0.62 e Å^−3

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
Sc1	0.5000	0.0000	0.0000	0.00372 (11)
O1	0.4755 (2)	0.08396 (12)	0.27296 (17)	0.0073 (2)
O2	−0.0650 (2)	0.10637 (11)	0.15507 (18)	0.0076 (2)
O3	0.2676 (2)	0.31781 (12)	0.29120 (18)	0.0086 (2)
B1	0.2264 (4)	0.16821 (18)	0.2386 (2)	0.0052 (3)
Na1	1.0000	0.0000	0.5000	0.00806 (18)
Na2	0.73774 (13)	0.33234 (8)	0.23583 (10)	0.01153 (16)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Sc1	0.00282 (19)	0.00312 (18)	0.00441 (18)	−0.00007 (12)	0.00150 (14)	−0.00011 (12)
O1	0.0057 (5)	0.0083 (5)	0.0072 (5)	0.0011 (4)	0.0030 (4)	−0.0006 (4)
O2	0.0054 (5)	0.0077 (5)	0.0087 (5)	−0.0022 (4)	0.0033 (4)	−0.0023 (4)
O3	0.0084 (5)	0.0047 (5)	0.0104 (5)	−0.0016 (4)	0.0038 (4)	−0.0021 (4)
B1	0.0066 (7)	0.0054 (7)	0.0039 (7)	−0.0007 (5)	0.0032 (6)	−0.0007 (5)
Na1	0.0061 (4)	0.0092 (4)	0.0065 (4)	0.0002 (3)	0.0020 (3)	−0.0004 (3)
Na2	0.0100 (3)	0.0111 (3)	0.0143 (3)	0.0014 (2)	0.0072 (3)	−0.0017 (2)

Geometric parameters (Å, º)

Sc1—O2^i	2.0765 (11)	O3—Na2	2.6242 (12)
Sc1—O2^ii	2.0765 (11)	O3—Na2^vii	3.0050 (15)
Sc1—O3^iii	2.0769 (11)	B1—Na2^viii	2.8761 (17)
Sc1—O3^iv	2.0769 (11)	B1—Na2^vii	2.9851 (19)
Sc1—O1	2.1285 (11)	B1—Na2^ix	2.9897 (19)
Sc1—O1^v	2.1285 (11)	B1—Na2	2.9945 (17)
Sc1—Na1^vi	2.9866 (11)	B1—Na2^iv	3.0253 (19)
Sc1—Na1	2.9866 (11)	B1—Na1^viii	3.0528 (16)
Sc1—Na2^iv	3.1073 (8)	Na1—O1^xi	2.3448 (12)
Sc1—Na2^iii	3.1073 (8)	Na1—O3^iv	2.3752 (12)
Sc1—Na2^v	3.3049 (9)	Na1—O3^xii	2.3752 (12)
Sc1—Na2	3.3049 (9)	Na1—O2^xiii	2.4529 (12)
O1—B1	1.3758 (17)	Na1—O2^ii	2.4529 (12)
O1—Na1	2.3448 (12)	Na1—Sc1^xiv	2.9866 (11)
O1—Na2^iv	2.4942 (13)	Na1—Na2^vii	3.0386 (8)
O1—Na2	2.6855 (12)	Na1—Na2^xv	3.0386 (8)
O1—Na2^vii	2.8515 (15)	Na1—B1^xiii	3.0528 (16)
O2—B1	1.3708 (17)	Na1—B1^ii	3.0528 (16)
O2—Sc1^viii	2.0765 (11)	Na2—O2^ii	2.4662 (12)
O2—Na1^viii	2.4529 (12)	Na2—O1^x	2.4942 (13)
O2—Na2^viii	2.4662 (12)	Na2—O3^ii	2.4976 (12)
O2—Na2^ix	2.5933 (14)	Na2—O2^xii	2.5933 (14)
O2—Na2^iv	2.8301 (13)	Na2—O2^x	2.8301 (13)
O3—B1	1.3802 (19)	Na2—O1^iii	2.8515 (15)
O3—Sc1^x	2.0769 (11)	Na2—B1^ii	2.8761 (17)
O3—Na1^x	2.3752 (12)	Na2—B1^iii	2.985 (2)
O3—Na2^viii	2.4976 (12)	Na2—B1^xii	2.990 (2)
O2^i—Sc1—O2^ii	180.00 (5)	O1—B1—Na1^viii	103.69 (9)
O2^i—Sc1—O3^iii	88.26 (4)	O3—B1—Na1^viii	111.93 (9)
O2^ii—Sc1—O3^iii	91.74 (4)	Na2^viii—B1—Na1^viii	69.41 (4)
O2^i—Sc1—O3^iv	91.74 (4)	Na2^vii—B1—Na1^viii	70.56 (4)
O2^ii—Sc1—O3^iv	88.26 (4)	Na2^ix—B1—Na1^viii	111.63 (5)
O3^iii—Sc1—O3^iv	180.00 (4)	Na2—B1—Na1^viii	149.78 (6)
O2^i—Sc1—O1	93.52 (4)	Na2^iv—B1—Na1^viii	59.99 (3)
O2^ii—Sc1—O1	86.48 (4)	O1—Na1—O1^xi	180.0
O3^iii—Sc1—O1	93.65 (4)	O1—Na1—O3^iv	75.13 (4)
O3^iv—Sc1—O1	86.35 (4)	O1^xi—Na1—O3^iv	104.87 (4)
O2^i—Sc1—O1^v	86.48 (4)	O1—Na1—O3^xii	104.87 (4)
O2^ii—Sc1—O1^v	93.52 (4)	O1^xi—Na1—O3^xii	75.13 (4)
O3^iii—Sc1—O1^v	86.35 (4)	O3^iv—Na1—O3^xii	180.0
O3^iv—Sc1—O1^v	93.65 (4)	O1—Na1—O2^xiii	106.23 (4)
O1—Sc1—O1^v	180.00 (2)	O1^xi—Na1—O2^xiii	73.77 (4)
O2^i—Sc1—Na1^vi	54.43 (3)	O3^iv—Na1—O2^xiii	106.43 (4)
O2^ii—Sc1—Na1^vi	125.57 (3)	O3^xii—Na1—O2^xiii	73.57 (4)
O3^iii—Sc1—Na1^vi	52.27 (3)	O1—Na1—O2^ii	73.77 (4)
O3^iv—Sc1—Na1^vi	127.73 (3)	O1^xi—Na1—O2^ii	106.23 (4)
O1—Sc1—Na1^vi	128.72 (3)	O3^iv—Na1—O2^ii	73.57 (4)
O1^v—Sc1—Na1^vi	51.28 (3)	O3^xii—Na1—O2^ii	106.43 (4)
O2^i—Sc1—Na1	125.57 (3)	O2^xiii—Na1—O2^ii	180.0
O2^ii—Sc1—Na1	54.43 (3)	O1—Na1—Sc1^xiv	134.91 (3)
O3^iii—Sc1—Na1	127.73 (3)	O1^xi—Na1—Sc1^xiv	45.09 (3)
O3^iv—Sc1—Na1	52.27 (3)	O3^iv—Na1—Sc1^xiv	136.25 (3)
O1—Sc1—Na1	51.28 (3)	O3^xii—Na1—Sc1^xiv	43.75 (3)
O1^v—Sc1—Na1	128.72 (3)	O2^xiii—Na1—Sc1^xiv	43.52 (3)
Na1^vi—Sc1—Na1	180.0	O2^ii—Na1—Sc1^xiv	136.48 (3)
O2^i—Sc1—Na2^iv	55.86 (4)	O1—Na1—Sc1	45.09 (3)
O2^ii—Sc1—Na2^iv	124.14 (3)	O1^xi—Na1—Sc1	134.91 (3)
O3^iii—Sc1—Na2^iv	123.28 (3)	O3^iv—Na1—Sc1	43.75 (3)
O3^iv—Sc1—Na2^iv	56.72 (3)	O3^xii—Na1—Sc1	136.25 (3)
O1—Sc1—Na2^iv	52.98 (3)	O2^xiii—Na1—Sc1	136.48 (3)
O1^v—Sc1—Na2^iv	127.02 (3)	O2^ii—Na1—Sc1	43.52 (3)
Na1^vi—Sc1—Na2^iv	110.20 (2)	Sc1^xiv—Na1—Sc1	180.0
Na1—Sc1—Na2^iv	69.80 (2)	O1—Na1—Na2^vii	62.41 (3)
O2^i—Sc1—Na2^iii	124.14 (4)	O1^xi—Na1—Na2^vii	117.59 (3)
O2^ii—Sc1—Na2^iii	55.86 (4)	O3^iv—Na1—Na2^vii	126.75 (3)
O3^iii—Sc1—Na2^iii	56.72 (3)	O3^xii—Na1—Na2^vii	53.25 (3)
O3^iv—Sc1—Na2^iii	123.28 (3)	O2^xiii—Na1—Na2^vii	60.94 (3)
O1—Sc1—Na2^iii	127.02 (3)	O2^ii—Na1—Na2^vii	119.06 (3)
O1^v—Sc1—Na2^iii	52.98 (3)	Sc1^xiv—Na1—Na2^vii	72.62 (2)
Na1^vi—Sc1—Na2^iii	69.80 (2)	Sc1—Na1—Na2^vii	107.38 (2)
Na1—Sc1—Na2^iii	110.20 (2)	O1—Na1—Na2^xv	117.59 (3)
Na2^iv—Sc1—Na2^iii	180.00 (3)	O1^xi—Na1—Na2^xv	62.41 (3)
O2^i—Sc1—Na2^v	48.18 (3)	O3^iv—Na1—Na2^xv	53.25 (3)
O2^ii—Sc1—Na2^v	131.82 (3)	O3^xii—Na1—Na2^xv	126.75 (3)
O3^iii—Sc1—Na2^v	116.88 (4)	O2^xiii—Na1—Na2^xv	119.06 (3)
O3^iv—Sc1—Na2^v	63.12 (4)	O2^ii—Na1—Na2^xv	60.94 (3)
O1—Sc1—Na2^v	125.86 (3)	Sc1^xiv—Na1—Na2^xv	107.38 (2)
O1^v—Sc1—Na2^v	54.14 (3)	Sc1—Na1—Na2^xv	72.62 (2)
Na1^vi—Sc1—Na2^v	64.735 (14)	Na2^vii—Na1—Na2^xv	180.0
Na1—Sc1—Na2^v	115.265 (14)	O1—Na1—B1^xiii	84.60 (4)
Na2^iv—Sc1—Na2^v	72.919 (18)	O1^xi—Na1—B1^xiii	95.40 (4)
Na2^iii—Sc1—Na2^v	107.081 (18)	O3^iv—Na1—B1^xiii	87.18 (4)
O2^i—Sc1—Na2	131.82 (3)	O3^xii—Na1—B1^xiii	92.82 (4)
O2^ii—Sc1—Na2	48.18 (3)	O2^xiii—Na1—B1^xiii	26.03 (4)
O3^iii—Sc1—Na2	63.12 (4)	O2^ii—Na1—B1^xiii	153.97 (4)
O3^iv—Sc1—Na2	116.88 (4)	Sc1^xiv—Na1—B1^xiii	69.47 (3)
O1—Sc1—Na2	54.14 (3)	Sc1—Na1—B1^xiii	110.53 (3)
O1^v—Sc1—Na2	125.86 (3)	Na2^vii—Na1—B1^xiii	59.56 (4)
Na1^vi—Sc1—Na2	115.265 (14)	Na2^xv—Na1—B1^xiii	120.44 (4)
Na1—Sc1—Na2	64.735 (14)	O1—Na1—B1^ii	95.40 (4)
Na2^iv—Sc1—Na2	107.081 (18)	O1^xi—Na1—B1^ii	84.60 (4)
Na2^iii—Sc1—Na2	72.919 (18)	O3^iv—Na1—B1^ii	92.82 (4)
Na2^v—Sc1—Na2	180.00 (2)	O3^xii—Na1—B1^ii	87.18 (4)
B1—O1—Sc1	122.92 (9)	O2^xiii—Na1—B1^ii	153.97 (4)
B1—O1—Na1	152.05 (9)	O2^ii—Na1—B1^ii	26.03 (4)
Sc1—O1—Na1	83.62 (4)	Sc1^xiv—Na1—B1^ii	110.53 (3)
B1—O1—Na2^iv	98.70 (8)	Sc1—Na1—B1^ii	69.47 (3)
Sc1—O1—Na2^iv	84.07 (4)	Na2^vii—Na1—B1^ii	120.44 (4)
Na1—O1—Na2^iv	92.19 (4)	Na2^xv—Na1—B1^ii	59.56 (4)
B1—O1—Na2	88.93 (8)	B1^xiii—Na1—B1^ii	180.0
Sc1—O1—Na2	85.89 (4)	O2^ii—Na2—O1^x	165.38 (4)
Na1—O1—Na2	84.11 (4)	O2^ii—Na2—O3^ii	56.90 (4)
Na2^iv—O1—Na2	169.63 (5)	O1^x—Na2—O3^ii	117.78 (4)
B1—O1—Na2^vii	81.85 (8)	O2^ii—Na2—O2^xii	119.08 (4)
Sc1—O1—Na2^vii	154.03 (5)	O1^x—Na2—O2^xii	74.02 (4)
Na1—O1—Na2^vii	70.81 (4)	O3^ii—Na2—O2^xii	97.40 (4)
Na2^iv—O1—Na2^vii	100.94 (4)	O2^ii—Na2—O3	120.74 (4)
Na2—O1—Na2^vii	87.01 (4)	O1^x—Na2—O3	68.37 (4)
B1—O2—Sc1^viii	173.15 (9)	O3^ii—Na2—O3	164.30 (6)
B1—O2—Na1^viii	102.22 (8)	O2^xii—Na2—O3	69.69 (4)
Sc1^viii—O2—Na1^viii	82.05 (4)	O2^ii—Na2—O1	67.85 (4)
B1—O2—Na2^viii	92.64 (8)	O1^x—Na2—O1	121.70 (2)
Sc1^viii—O2—Na2^viii	92.96 (4)	O3^ii—Na2—O1	119.33 (4)
Na1^viii—O2—Na2^viii	86.77 (4)	O2^xii—Na2—O1	88.09 (4)
B1—O2—Na2^ix	92.69 (8)	O3—Na2—O1	53.44 (3)
Sc1^viii—O2—Na2^ix	82.63 (4)	O2^ii—Na2—O2^x	121.86 (2)
Na1^viii—O2—Na2^ix	164.22 (5)	O1^x—Na2—O2^x	53.00 (4)
Na2^viii—O2—Na2^ix	97.81 (4)	O3^ii—Na2—O2^x	65.40 (4)
B1—O2—Na2^iv	84.56 (8)	O2^xii—Na2—O2^x	72.99 (4)
Sc1^viii—O2—Na2^iv	92.00 (4)	O3—Na2—O2^x	116.64 (4)
Na1^viii—O2—Na2^iv	69.81 (3)	O1—Na2—O2^x	161.07 (4)
Na2^viii—O2—Na2^iv	155.11 (4)	O2^ii—Na2—O1^iii	86.99 (4)
Na2^ix—O2—Na2^iv	107.01 (4)	O1^x—Na2—O1^iii	79.06 (4)
B1—O3—Sc1^x	154.28 (10)	O3^ii—Na2—O1^iii	88.51 (4)
B1—O3—Na1^x	120.79 (9)	O2^xii—Na2—O1^iii	152.06 (5)
Sc1^x—O3—Na1^x	83.98 (4)	O3—Na2—O1^iii	107.09 (4)
B1—O3—Na2^viii	91.07 (8)	O1—Na2—O1^iii	112.77 (4)
Sc1^x—O3—Na2^viii	102.13 (4)	O2^x—Na2—O1^iii	84.99 (4)
Na1^x—O3—Na2^viii	77.11 (4)	O2^ii—Na2—B1^ii	28.43 (4)
B1—O3—Na2	91.39 (8)	O1^x—Na2—B1^ii	145.72 (5)
Sc1^x—O3—Na2	81.85 (4)	O3^ii—Na2—B1^ii	28.67 (4)
Na1^x—O3—Na2	88.33 (4)	O2^xii—Na2—B1^ii	108.19 (5)
Na2^viii—O3—Na2	164.30 (6)	O3—Na2—B1^ii	145.52 (5)
B1—O3—Na2^vii	75.88 (8)	O1—Na2—B1^ii	92.52 (5)
Sc1^x—O3—Na2^vii	78.82 (4)	O2^x—Na2—B1^ii	94.05 (4)
Na1^x—O3—Na2^vii	162.26 (5)	O1^iii—Na2—B1^ii	89.96 (4)
Na2^viii—O3—Na2^vii	110.62 (5)	O2^ii—Na2—B1^iii	85.97 (4)
Na2—O3—Na2^vii	85.01 (4)	O1^x—Na2—B1^iii	83.59 (4)
O2—B1—O1	121.35 (13)	O3^ii—Na2—B1^iii	110.22 (5)
O2—B1—O3	118.55 (12)	O2^xii—Na2—B1^iii	150.41 (4)
O1—B1—O3	120.10 (12)	O3—Na2—B1^iii	84.32 (5)
O2—B1—Na2^viii	58.93 (7)	O1—Na2—B1^iii	87.48 (4)
O1—B1—Na2^viii	171.39 (10)	O2^x—Na2—B1^iii	108.55 (4)
O3—B1—Na2^viii	60.25 (7)	O1^iii—Na2—B1^iii	27.14 (4)
O2—B1—Na2^vii	122.23 (9)	B1^ii—Na2—B1^iii	101.22 (5)
O1—B1—Na2^vii	71.01 (8)	O2^ii—Na2—B1^xii	95.39 (4)
O3—B1—Na2^vii	77.48 (8)	O1^x—Na2—B1^xii	95.47 (4)
Na2^viii—B1—Na2^vii	101.32 (5)	O3^ii—Na2—B1^xii	72.47 (5)
O2—B1—Na2^ix	60.05 (7)	O2^xii—Na2—B1^xii	27.26 (4)
O1—B1—Na2^ix	106.68 (9)	O3—Na2—B1^xii	92.97 (5)
O3—B1—Na2^ix	102.82 (9)	O1—Na2—B1^xii	90.87 (4)
Na2^viii—B1—Na2^ix	81.08 (5)	O2^x—Na2—B1^xii	72.71 (4)
Na2^vii—B1—Na2^ix	177.30 (6)	O1^iii—Na2—B1^xii	155.12 (4)
O2—B1—Na2	158.47 (10)	B1^ii—Na2—B1^xii	80.99 (5)
O1—B1—Na2	63.72 (7)	B1^iii—Na2—B1^xii	177.30 (6)
O3—B1—Na2	61.17 (7)	O2^ii—Na2—B1	93.37 (5)
Na2^viii—B1—Na2	119.59 (6)	O1^x—Na2—B1	94.69 (4)
Na2^vii—B1—Na2	79.25 (4)	O3^ii—Na2—B1	146.62 (5)
Na2^ix—B1—Na2	98.50 (5)	O2^xii—Na2—B1	83.59 (4)
O2—B1—Na2^iv	68.63 (8)	O3—Na2—B1	27.44 (4)
O1—B1—Na2^iv	54.58 (7)	O1—Na2—B1	27.35 (4)
O3—B1—Na2^iv	164.17 (10)	O2^x—Na2—B1	143.91 (4)
Na2^viii—B1—Na2^iv	122.42 (5)	O1^iii—Na2—B1	106.18 (4)
Na2^vii—B1—Na2^iv	86.79 (4)	B1^ii—Na2—B1	119.59 (6)
Na2^ix—B1—Na2^iv	92.97 (5)	B1^iii—Na2—B1	79.16 (5)
Na2—B1—Na2^iv	117.94 (5)	B1^xii—Na2—B1	98.41 (5)
O2—B1—Na1^viii	51.75 (7)

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