High-temperature form of neodymium orthoborate, NdBO₃

The framework of the high-temperature modification of NdBO₃ is built up from NdO₈ dodeca­hedra sharing edges and BO₃ groups. The NdO₈ polyhedra form corrugated sheets approximately parallel to the (111) plane and the borate groups are arranged in rows running parallel to the [011] direction. The Nd-O distances range from 2.315 (3) to 2.697 (4) Å and the B-O distances from 1.346 (6) to 1.407 (6) Å. The title structure is isotypic with triclinic EuBO₃.

Key indicators

• Single-crystal X-ray study
• T = 293 K
• Mean [sigma](O-B) = 0.005 Å
• R factor = 0.027
• wR factor = 0.026
• Data-to-parameter ratio = 31.4

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low .......       0.96
PLAT041_ALERT_1_C Calc. and Rep. SumFormula Strings    Differ ....          ?
PLAT042_ALERT_1_C Calc. and Rep. MoietyFormula Strings Differ ....          ?
PLAT045_ALERT_1_C Calculated and Reported Z Differ by ............       0.50 Ratio

Alert level G
PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature        293 K
PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature .        293 K

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   0 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
   0 ALERT type 4 Improvement, methodology, query or suggestion
   0 ALERT type 5 Informative message, check

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Computing details

Data collection: EVALCCD (Bruker Nonius, 2003); cell refinement: FULLPROF (Rodríguez-Carvajal, 1993); data reduction: JANA2000 (Petříček et al., 2000); program(s) used to solve structure: model of L-EuBO₃ determined by Corbel et al. (1999); program(s) used to refine structure: JANA2000; molecular graphics: DIAMOND (Brandenburg, 2006); software used to prepare material for publication: JANA2000.

Neodymium orthoborate

Crystal data

Nd(BO3)	Z = 4
Mr = 203	F(000) = 356
Triclinic, P1	Dx = 5.573 Mg m^−3
Hall symbol: -P 1	Mo Kα radiation, λ = 0.71069 Å
a = 6.3000 (18) Å	Cell parameters from powder data, Cu Kα1 reflections
b = 6.5486 (19) Å	θ = 3.0–112.0°
c = 6.5488 (19) Å	µ = 21.16 mm^−1
α = 93.904 (17)°	T = 293 K
β = 107.685 (16)°	Needle, colourless
γ = 107.305 (14)°	0.07 × 0.03 × 0.02 mm
V = 242.00 (13) Å^3

Data collection

Nonius Model? CCD area-detector diffractometer	2372 reflections with I > 3σ(I)
Radiation source: sealed X-ray tube	Rint = 0.034
φ and ω scans	θmax = 40.1°, θmin = 6.6°
Absorption correction: gaussian (Petříček et al., 2000)	h = −11→11
Tmin = 0.282, Tmax = 0.664	k = −11→10
9945 measured reflections	l = −11→11
2887 independent reflections

Refinement

Refinement on F	Weighting scheme based on measured s.u.'s w = 1/σ^2(F)
R[F > 3σ(F)] = 0.027	(Δ/σ)max = 0.013
wR(F) = 0.026	Δρmax = 2.67 e Å^−3
S = 1.87	Δρmin = −2.28 e Å^−3
2887 reflections	Extinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
92 parameters	Extinction coefficient: 1154 (65)

Special details

Refinement. The culling procedure of Jana2000 was used to discard reflections which without any doubt were measured wrongly (670 reflections with |I-I(ave)|> 5.0*sig(I(ave)) were culled). The refined extinction parameter is multiplied by 10000 causing that the extinction parameter gives the ratio of the particle size in micrometers to the wavelength in Angstroems.

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

	x	y	z	Uiso*/Ueq
Nd1	0.06019 (3)	0.34503 (3)	0.26994 (3)	0.00585 (6)
Nd2	0.43852 (3)	0.21552 (3)	0.80821 (3)	0.00536 (6)
B1	0.9778 (7)	0.2147 (8)	0.7556 (6)	0.0070 (11)
B2	0.4965 (7)	0.2727 (7)	0.2756 (7)	0.0065 (11)
O1	0.6246 (4)	0.1686 (5)	0.1996 (4)	0.0082 (8)
O2	0.9714 (5)	0.9723 (5)	0.2328 (5)	0.0104 (9)
O3	0.3800 (5)	0.3847 (5)	0.1295 (4)	0.0070 (8)
O4	0.0881 (5)	0.3620 (5)	0.6449 (4)	0.0074 (8)
O5	0.4649 (5)	0.2694 (6)	0.4698 (5)	0.0141 (11)
O6	0.8513 (4)	0.2836 (5)	0.8689 (4)	0.0076 (8)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Nd1	0.00720 (8)	0.00638 (9)	0.00570 (8)	0.00338 (7)	0.00330 (6)	0.00192 (6)
Nd2	0.00602 (7)	0.00574 (9)	0.00552 (8)	0.00270 (7)	0.00270 (6)	0.00182 (6)
B1	0.0066 (14)	0.0093 (18)	0.0045 (13)	0.0039 (13)	0.0001 (11)	−0.0008 (13)
B2	0.0071 (14)	0.0052 (17)	0.0078 (14)	0.0021 (13)	0.0035 (12)	0.0001 (13)
O1	0.0087 (10)	0.0076 (13)	0.0098 (11)	0.0043 (10)	0.0040 (9)	0.0003 (10)
O2	0.0105 (11)	0.0087 (13)	0.0145 (12)	0.0057 (10)	0.0048 (10)	0.0034 (11)
O3	0.0077 (10)	0.0090 (13)	0.0055 (9)	0.0051 (9)	0.0014 (8)	0.0034 (9)
O4	0.0090 (10)	0.0075 (12)	0.0078 (10)	0.0037 (9)	0.0045 (8)	0.0033 (9)
O5	0.0221 (15)	0.0169 (16)	0.0102 (12)	0.0112 (13)	0.0097 (11)	0.0061 (12)
O6	0.0082 (10)	0.0088 (13)	0.0069 (10)	0.0050 (10)	0.0019 (8)	0.0020 (9)

Geometric parameters (Å, º)

Nd1—B1^i	2.975 (5)	B1—O6	1.384 (6)
Nd1—B2	2.915 (5)	B2—O1	1.375 (6)
Nd1—O1^ii	2.520 (3)	B2—O3	1.407 (6)
Nd1—O2^iii	2.314 (3)	B2—O5	1.346 (6)
Nd1—O3	2.412 (3)	O1—O1^x	2.972 (4)
Nd1—O4	2.401 (3)	O1—O2^xi	2.809 (5)
Nd1—O4^iv	2.470 (4)	O1—O3	2.355 (5)
Nd1—O5	2.697 (4)	O1—O4^i	2.984 (4)
Nd1—O6^v	2.497 (3)	O1—O5	2.428 (5)
Nd1—O6^i	2.618 (3)	O1—O6^xii	2.960 (4)
Nd2—B1^ii	2.816 (5)	O2—O3^xiii	2.995 (3)
Nd2—B2^vi	2.954 (4)	O2—O4^i	2.347 (5)
Nd2—O1^vi	2.556 (3)	O2—O5^xiv	2.987 (4)
Nd2—O1^vii	2.421 (3)	O2—O6^viii	2.432 (5)
Nd2—O2^i	2.428 (3)	O3—O3^xiii	2.827 (4)
Nd2—O3^vi	2.487 (3)	O3—O5	2.360 (4)
Nd2—O3^i	2.474 (3)	O3—O6^i	2.955 (5)
Nd2—O4	2.627 (3)	O4—O4^iv	2.913 (4)
Nd2—O5	2.315 (3)	O4—O6^ii	2.370 (5)
Nd2—O6	2.404 (3)	O5—O5^i	2.900 (5)
B1—O2^viii	1.356 (7)	O5—O6	2.955 (4)
B1—O4^ix	1.393 (6)	O6—O6^xv	2.953 (4)
O1^ii—Nd1—O2^iii	70.91 (11)	O3^i—Nd2—O6	74.57 (10)
O1^ii—Nd1—O3	146.16 (9)	O4—Nd2—O5	78.01 (12)
O1^ii—Nd1—O4	83.57 (9)	O4—Nd2—O6	143.40 (10)
O1^ii—Nd1—O4^iv	73.46 (9)	O5—Nd2—O6	77.51 (11)
O1^ii—Nd1—O5	137.62 (10)	O2^viii—B1—O3^xvi	84.7 (2)
O1^ii—Nd1—O6^v	72.31 (9)	O2^viii—B1—O4^ix	117.2 (4)
O1^ii—Nd1—O6^i	111.51 (10)	O2^viii—B1—O6	125.1 (4)
O2^iii—Nd1—O3	91.93 (11)	O3^xvi—B1—O4^ix	89.44 (19)
O2^iii—Nd1—O4	89.80 (11)	O3^xvi—B1—O6	88.3 (2)
O2^iii—Nd1—O4^iv	142.01 (11)	O4^ix—B1—O6	117.1 (4)
O2^iii—Nd1—O5	72.73 (10)	O1—B2—O3	115.6 (4)
O2^iii—Nd1—O6^v	86.54 (10)	O1—B2—O4^i	81.9 (2)
O2^iii—Nd1—O6^i	153.93 (10)	O1—B2—O5	126.3 (4)
O3—Nd1—O4	126.52 (9)	O3—B2—O4^i	85.8 (2)
O3—Nd1—O4^iv	125.57 (10)	O3—B2—O5	117.9 (4)
O3—Nd1—O5	54.68 (10)	O4^i—B2—O5	104.2 (2)
O3—Nd1—O6^v	77.88 (9)	Nd1^ix—O1—Nd2^xii	102.54 (11)
O3—Nd1—O6^i	71.82 (11)	Nd1^ix—O1—Nd2^vii	105.70 (12)
O4—Nd1—O4^iv	73.44 (11)	Nd1^ix—O1—B2	122.1 (2)
O4—Nd1—O5	75.24 (11)	Nd2^xii—O1—Nd2^vii	106.74 (9)
O4—Nd1—O6^v	155.47 (9)	Nd2^xii—O1—B2	92.4 (2)
O4—Nd1—O6^i	116.22 (10)	Nd2^vii—O1—Nd2^xii	106.74 (9)
O4^iv—Nd1—O4	73.44 (11)	Nd2^vii—O1—B2	122.9 (2)
O4^iv—Nd1—O5	131.43 (9)	Nd1^xiv—O2—Nd2^i	112.30 (14)
O4^iv—Nd1—O6^v	94.95 (10)	Nd1^xiv—O2—B1^viii	155.2 (2)
O4^iv—Nd1—O6^i	55.42 (10)	Nd2^i—O2—B1^viii	91.7 (2)
O5—Nd1—O6^v	126.21 (11)	Nd1—O3—Nd2^xii	136.95 (9)
O5—Nd1—O6^i	110.74 (9)	Nd1—O3—Nd2^i	101.38 (12)
O6^v—Nd1—O6^i	70.47 (8)	Nd2^xii—O3—Nd2^i	110.52 (11)
O6^i—Nd1—O6^v	70.47 (8)	Nd2^xii—O3—B1^v	64.04 (12)
O1^vi—Nd2—O1^vii	73.26 (9)	Nd2^xii—O3—B2	94.6 (3)
O1^vi—Nd2—O2^i	97.68 (10)	Nd2^i—O3—Nd2^xii	110.52 (11)
O1^vi—Nd2—O3^vi	55.65 (10)	Nd2^i—O3—B1^v	114.10 (15)
O1^vi—Nd2—O3^i	96.45 (9)	Nd2^i—O3—B2	117.09 (19)
O1^vi—Nd2—O4	129.26 (10)	B1^v—O3—B2	128.7 (2)
O1^vi—Nd2—O5	150.48 (11)	Nd1—O4—Nd1^iv	106.56 (12)
O1^vi—Nd2—O6	73.19 (10)	Nd1—O4—Nd2	102.20 (12)
O1^vii—Nd2—O1^vi	73.26 (9)	Nd1—O4—B1^ii	132.5 (2)
O1^vii—Nd2—O2^i	70.79 (11)	Nd1—O4—B2^i	85.04 (13)
O1^vii—Nd2—O3^vi	112.24 (10)	Nd1^iv—O4—Nd1	106.56 (12)
O1^vii—Nd2—O3^i	163.74 (9)	Nd1^iv—O4—Nd2	140.49 (10)
O1^vii—Nd2—O4	121.89 (8)	Nd1^iv—O4—B1^ii	96.7 (3)
O1^vii—Nd2—O5	103.59 (12)	Nd1^iv—O4—B2^i	80.58 (13)
O1^vii—Nd2—O6	90.19 (10)	Nd2—O4—B1^ii	82.8 (2)
O2^i—Nd2—O3^vi	75.06 (9)	Nd2—O4—B2^i	75.48 (12)
O2^i—Nd2—O3^i	123.99 (11)	B1^ii—O4—B2^i	140.3 (2)
O2^i—Nd2—O4	55.15 (10)	Nd1—O5—Nd2	102.49 (14)
O2^i—Nd2—O5	109.11 (10)	Nd1—O5—B2	85.3 (2)
O2^i—Nd2—O6	160.75 (11)	Nd2—O5—B2	170.0 (3)
O3^vi—Nd2—O3^i	69.48 (10)	Nd1^xvi—O6—Nd1^i	109.53 (9)
O3^vi—Nd2—O4	74.97 (9)	Nd1^xvi—O6—Nd2	107.80 (12)
O3^vi—Nd2—O5	142.81 (12)	Nd1^xvi—O6—B1	111.0 (2)
O3^vi—Nd2—O6	111.07 (9)	Nd1^i—O6—Nd1^xvi	109.53 (9)
O3^i—Nd2—O3^vi	69.48 (10)	Nd1^i—O6—Nd2	97.58 (11)
O3^i—Nd2—O4	74.36 (9)	Nd1^i—O6—B1	90.6 (2)
O3^i—Nd2—O5	78.98 (10)	Nd2—O6—B1	134.80 (19)

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