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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806042905/fb2025sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806042905/fb2025Isup2.hkl
Contains datablock I

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

Computing details top

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 top
Crystal data top
Nd(BO3)Z = 4
Mr = 203F(000) = 356
Triclinic, P1Dx = 5.573 Mg m3
Hall symbol: -P 1Mo Kα radiation, λ = 0.71069 Å
a = 6.3000 (18) ÅCell parameters from powder data, Cu Kα1 reflections
b = 6.5486 (19) Åθ = 3.0–112.0°
c = 6.5488 (19) ŵ = 21.16 mm1
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) Å3
Data collection top
Nonius Model? CCD area-detector
diffractometer
2372 reflections with I > 3σ(I)
Radiation source: sealed X-ray tubeRint = 0.034
φ and ω scansθmax = 40.1°, θmin = 6.6°
Absorption correction: gaussian
(Petříček et al., 2000)
h = 1111
Tmin = 0.282, Tmax = 0.664k = 1110
9945 measured reflectionsl = 1111
2887 independent reflections
Refinement top
Refinement on FWeighting scheme based on measured s.u.'s w = 1/σ2(F)
R[F > 3σ(F)] = 0.027(Δ/σ)max = 0.013
wR(F) = 0.026Δρmax = 2.67 e Å3
S = 1.87Δρmin = 2.28 e Å3
2887 reflectionsExtinction correction: B-C type 1 Lorentzian isotropic (Becker & Coppens, 1974)
92 parametersExtinction coefficient: 1154 (65)
Special details top

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 (Å2) top
xyzUiso*/Ueq
Nd10.06019 (3)0.34503 (3)0.26994 (3)0.00585 (6)
Nd20.43852 (3)0.21552 (3)0.80821 (3)0.00536 (6)
B10.9778 (7)0.2147 (8)0.7556 (6)0.0070 (11)
B20.4965 (7)0.2727 (7)0.2756 (7)0.0065 (11)
O10.6246 (4)0.1686 (5)0.1996 (4)0.0082 (8)
O20.9714 (5)0.9723 (5)0.2328 (5)0.0104 (9)
O30.3800 (5)0.3847 (5)0.1295 (4)0.0070 (8)
O40.0881 (5)0.3620 (5)0.6449 (4)0.0074 (8)
O50.4649 (5)0.2694 (6)0.4698 (5)0.0141 (11)
O60.8513 (4)0.2836 (5)0.8689 (4)0.0076 (8)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Nd10.00720 (8)0.00638 (9)0.00570 (8)0.00338 (7)0.00330 (6)0.00192 (6)
Nd20.00602 (7)0.00574 (9)0.00552 (8)0.00270 (7)0.00270 (6)0.00182 (6)
B10.0066 (14)0.0093 (18)0.0045 (13)0.0039 (13)0.0001 (11)0.0008 (13)
B20.0071 (14)0.0052 (17)0.0078 (14)0.0021 (13)0.0035 (12)0.0001 (13)
O10.0087 (10)0.0076 (13)0.0098 (11)0.0043 (10)0.0040 (9)0.0003 (10)
O20.0105 (11)0.0087 (13)0.0145 (12)0.0057 (10)0.0048 (10)0.0034 (11)
O30.0077 (10)0.0090 (13)0.0055 (9)0.0051 (9)0.0014 (8)0.0034 (9)
O40.0090 (10)0.0075 (12)0.0078 (10)0.0037 (9)0.0045 (8)0.0033 (9)
O50.0221 (15)0.0169 (16)0.0102 (12)0.0112 (13)0.0097 (11)0.0061 (12)
O60.0082 (10)0.0088 (13)0.0069 (10)0.0050 (10)0.0019 (8)0.0020 (9)
Geometric parameters (Å, º) top
Nd1—B1i2.975 (5)B1—O61.384 (6)
Nd1—B22.915 (5)B2—O11.375 (6)
Nd1—O1ii2.520 (3)B2—O31.407 (6)
Nd1—O2iii2.314 (3)B2—O51.346 (6)
Nd1—O32.412 (3)O1—O1x2.972 (4)
Nd1—O42.401 (3)O1—O2xi2.809 (5)
Nd1—O4iv2.470 (4)O1—O32.355 (5)
Nd1—O52.697 (4)O1—O4i2.984 (4)
Nd1—O6v2.497 (3)O1—O52.428 (5)
Nd1—O6i2.618 (3)O1—O6xii2.960 (4)
Nd2—B1ii2.816 (5)O2—O3xiii2.995 (3)
Nd2—B2vi2.954 (4)O2—O4i2.347 (5)
Nd2—O1vi2.556 (3)O2—O5xiv2.987 (4)
Nd2—O1vii2.421 (3)O2—O6viii2.432 (5)
Nd2—O2i2.428 (3)O3—O3xiii2.827 (4)
Nd2—O3vi2.487 (3)O3—O52.360 (4)
Nd2—O3i2.474 (3)O3—O6i2.955 (5)
Nd2—O42.627 (3)O4—O4iv2.913 (4)
Nd2—O52.315 (3)O4—O6ii2.370 (5)
Nd2—O62.404 (3)O5—O5i2.900 (5)
B1—O2viii1.356 (7)O5—O62.955 (4)
B1—O4ix1.393 (6)O6—O6xv2.953 (4)
O1ii—Nd1—O2iii70.91 (11)O3i—Nd2—O674.57 (10)
O1ii—Nd1—O3146.16 (9)O4—Nd2—O578.01 (12)
O1ii—Nd1—O483.57 (9)O4—Nd2—O6143.40 (10)
O1ii—Nd1—O4iv73.46 (9)O5—Nd2—O677.51 (11)
O1ii—Nd1—O5137.62 (10)O2viii—B1—O3xvi84.7 (2)
O1ii—Nd1—O6v72.31 (9)O2viii—B1—O4ix117.2 (4)
O1ii—Nd1—O6i111.51 (10)O2viii—B1—O6125.1 (4)
O2iii—Nd1—O391.93 (11)O3xvi—B1—O4ix89.44 (19)
O2iii—Nd1—O489.80 (11)O3xvi—B1—O688.3 (2)
O2iii—Nd1—O4iv142.01 (11)O4ix—B1—O6117.1 (4)
O2iii—Nd1—O572.73 (10)O1—B2—O3115.6 (4)
O2iii—Nd1—O6v86.54 (10)O1—B2—O4i81.9 (2)
O2iii—Nd1—O6i153.93 (10)O1—B2—O5126.3 (4)
O3—Nd1—O4126.52 (9)O3—B2—O4i85.8 (2)
O3—Nd1—O4iv125.57 (10)O3—B2—O5117.9 (4)
O3—Nd1—O554.68 (10)O4i—B2—O5104.2 (2)
O3—Nd1—O6v77.88 (9)Nd1ix—O1—Nd2xii102.54 (11)
O3—Nd1—O6i71.82 (11)Nd1ix—O1—Nd2vii105.70 (12)
O4—Nd1—O4iv73.44 (11)Nd1ix—O1—B2122.1 (2)
O4—Nd1—O575.24 (11)Nd2xii—O1—Nd2vii106.74 (9)
O4—Nd1—O6v155.47 (9)Nd2xii—O1—B292.4 (2)
O4—Nd1—O6i116.22 (10)Nd2vii—O1—Nd2xii106.74 (9)
O4iv—Nd1—O473.44 (11)Nd2vii—O1—B2122.9 (2)
O4iv—Nd1—O5131.43 (9)Nd1xiv—O2—Nd2i112.30 (14)
O4iv—Nd1—O6v94.95 (10)Nd1xiv—O2—B1viii155.2 (2)
O4iv—Nd1—O6i55.42 (10)Nd2i—O2—B1viii91.7 (2)
O5—Nd1—O6v126.21 (11)Nd1—O3—Nd2xii136.95 (9)
O5—Nd1—O6i110.74 (9)Nd1—O3—Nd2i101.38 (12)
O6v—Nd1—O6i70.47 (8)Nd2xii—O3—Nd2i110.52 (11)
O6i—Nd1—O6v70.47 (8)Nd2xii—O3—B1v64.04 (12)
O1vi—Nd2—O1vii73.26 (9)Nd2xii—O3—B294.6 (3)
O1vi—Nd2—O2i97.68 (10)Nd2i—O3—Nd2xii110.52 (11)
O1vi—Nd2—O3vi55.65 (10)Nd2i—O3—B1v114.10 (15)
O1vi—Nd2—O3i96.45 (9)Nd2i—O3—B2117.09 (19)
O1vi—Nd2—O4129.26 (10)B1v—O3—B2128.7 (2)
O1vi—Nd2—O5150.48 (11)Nd1—O4—Nd1iv106.56 (12)
O1vi—Nd2—O673.19 (10)Nd1—O4—Nd2102.20 (12)
O1vii—Nd2—O1vi73.26 (9)Nd1—O4—B1ii132.5 (2)
O1vii—Nd2—O2i70.79 (11)Nd1—O4—B2i85.04 (13)
O1vii—Nd2—O3vi112.24 (10)Nd1iv—O4—Nd1106.56 (12)
O1vii—Nd2—O3i163.74 (9)Nd1iv—O4—Nd2140.49 (10)
O1vii—Nd2—O4121.89 (8)Nd1iv—O4—B1ii96.7 (3)
O1vii—Nd2—O5103.59 (12)Nd1iv—O4—B2i80.58 (13)
O1vii—Nd2—O690.19 (10)Nd2—O4—B1ii82.8 (2)
O2i—Nd2—O3vi75.06 (9)Nd2—O4—B2i75.48 (12)
O2i—Nd2—O3i123.99 (11)B1ii—O4—B2i140.3 (2)
O2i—Nd2—O455.15 (10)Nd1—O5—Nd2102.49 (14)
O2i—Nd2—O5109.11 (10)Nd1—O5—B285.3 (2)
O2i—Nd2—O6160.75 (11)Nd2—O5—B2170.0 (3)
O3vi—Nd2—O3i69.48 (10)Nd1xvi—O6—Nd1i109.53 (9)
O3vi—Nd2—O474.97 (9)Nd1xvi—O6—Nd2107.80 (12)
O3vi—Nd2—O5142.81 (12)Nd1xvi—O6—B1111.0 (2)
O3vi—Nd2—O6111.07 (9)Nd1i—O6—Nd1xvi109.53 (9)
O3i—Nd2—O3vi69.48 (10)Nd1i—O6—Nd297.58 (11)
O3i—Nd2—O474.36 (9)Nd1i—O6—B190.6 (2)
O3i—Nd2—O578.98 (10)Nd2—O6—B1134.80 (19)
Symmetry codes: (i) x+1, y+1, z+1; (ii) x1, y, z; (iii) x1, y1, z; (iv) x, y+1, z+1; (v) x1, y, z1; (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, y1, z; (xii) x, y, z1; (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.
 

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