Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806042905/fb2025sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806042905/fb2025Isup2.hkl |
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.
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) Å3 |
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 on F | Weighting scheme based on measured s.u.'s w = 1/σ2(F) |
R[F > 3σ(F)] = 0.027 | (Δ/σ)max = 0.013 |
wR(F) = 0.026 | 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) |
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. |
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) |
U11 | U22 | U33 | U12 | U13 | U23 | |
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) |
Nd1—B1i | 2.975 (5) | B1—O6 | 1.384 (6) |
Nd1—B2 | 2.915 (5) | B2—O1 | 1.375 (6) |
Nd1—O1ii | 2.520 (3) | B2—O3 | 1.407 (6) |
Nd1—O2iii | 2.314 (3) | B2—O5 | 1.346 (6) |
Nd1—O3 | 2.412 (3) | O1—O1x | 2.972 (4) |
Nd1—O4 | 2.401 (3) | O1—O2xi | 2.809 (5) |
Nd1—O4iv | 2.470 (4) | O1—O3 | 2.355 (5) |
Nd1—O5 | 2.697 (4) | O1—O4i | 2.984 (4) |
Nd1—O6v | 2.497 (3) | O1—O5 | 2.428 (5) |
Nd1—O6i | 2.618 (3) | O1—O6xii | 2.960 (4) |
Nd2—B1ii | 2.816 (5) | O2—O3xiii | 2.995 (3) |
Nd2—B2vi | 2.954 (4) | O2—O4i | 2.347 (5) |
Nd2—O1vi | 2.556 (3) | O2—O5xiv | 2.987 (4) |
Nd2—O1vii | 2.421 (3) | O2—O6viii | 2.432 (5) |
Nd2—O2i | 2.428 (3) | O3—O3xiii | 2.827 (4) |
Nd2—O3vi | 2.487 (3) | O3—O5 | 2.360 (4) |
Nd2—O3i | 2.474 (3) | O3—O6i | 2.955 (5) |
Nd2—O4 | 2.627 (3) | O4—O4iv | 2.913 (4) |
Nd2—O5 | 2.315 (3) | O4—O6ii | 2.370 (5) |
Nd2—O6 | 2.404 (3) | O5—O5i | 2.900 (5) |
B1—O2viii | 1.356 (7) | O5—O6 | 2.955 (4) |
B1—O4ix | 1.393 (6) | O6—O6xv | 2.953 (4) |
O1ii—Nd1—O2iii | 70.91 (11) | O3i—Nd2—O6 | 74.57 (10) |
O1ii—Nd1—O3 | 146.16 (9) | O4—Nd2—O5 | 78.01 (12) |
O1ii—Nd1—O4 | 83.57 (9) | O4—Nd2—O6 | 143.40 (10) |
O1ii—Nd1—O4iv | 73.46 (9) | O5—Nd2—O6 | 77.51 (11) |
O1ii—Nd1—O5 | 137.62 (10) | O2viii—B1—O3xvi | 84.7 (2) |
O1ii—Nd1—O6v | 72.31 (9) | O2viii—B1—O4ix | 117.2 (4) |
O1ii—Nd1—O6i | 111.51 (10) | O2viii—B1—O6 | 125.1 (4) |
O2iii—Nd1—O3 | 91.93 (11) | O3xvi—B1—O4ix | 89.44 (19) |
O2iii—Nd1—O4 | 89.80 (11) | O3xvi—B1—O6 | 88.3 (2) |
O2iii—Nd1—O4iv | 142.01 (11) | O4ix—B1—O6 | 117.1 (4) |
O2iii—Nd1—O5 | 72.73 (10) | O1—B2—O3 | 115.6 (4) |
O2iii—Nd1—O6v | 86.54 (10) | O1—B2—O4i | 81.9 (2) |
O2iii—Nd1—O6i | 153.93 (10) | O1—B2—O5 | 126.3 (4) |
O3—Nd1—O4 | 126.52 (9) | O3—B2—O4i | 85.8 (2) |
O3—Nd1—O4iv | 125.57 (10) | O3—B2—O5 | 117.9 (4) |
O3—Nd1—O5 | 54.68 (10) | O4i—B2—O5 | 104.2 (2) |
O3—Nd1—O6v | 77.88 (9) | Nd1ix—O1—Nd2xii | 102.54 (11) |
O3—Nd1—O6i | 71.82 (11) | Nd1ix—O1—Nd2vii | 105.70 (12) |
O4—Nd1—O4iv | 73.44 (11) | Nd1ix—O1—B2 | 122.1 (2) |
O4—Nd1—O5 | 75.24 (11) | Nd2xii—O1—Nd2vii | 106.74 (9) |
O4—Nd1—O6v | 155.47 (9) | Nd2xii—O1—B2 | 92.4 (2) |
O4—Nd1—O6i | 116.22 (10) | Nd2vii—O1—Nd2xii | 106.74 (9) |
O4iv—Nd1—O4 | 73.44 (11) | Nd2vii—O1—B2 | 122.9 (2) |
O4iv—Nd1—O5 | 131.43 (9) | Nd1xiv—O2—Nd2i | 112.30 (14) |
O4iv—Nd1—O6v | 94.95 (10) | Nd1xiv—O2—B1viii | 155.2 (2) |
O4iv—Nd1—O6i | 55.42 (10) | Nd2i—O2—B1viii | 91.7 (2) |
O5—Nd1—O6v | 126.21 (11) | Nd1—O3—Nd2xii | 136.95 (9) |
O5—Nd1—O6i | 110.74 (9) | Nd1—O3—Nd2i | 101.38 (12) |
O6v—Nd1—O6i | 70.47 (8) | Nd2xii—O3—Nd2i | 110.52 (11) |
O6i—Nd1—O6v | 70.47 (8) | Nd2xii—O3—B1v | 64.04 (12) |
O1vi—Nd2—O1vii | 73.26 (9) | Nd2xii—O3—B2 | 94.6 (3) |
O1vi—Nd2—O2i | 97.68 (10) | Nd2i—O3—Nd2xii | 110.52 (11) |
O1vi—Nd2—O3vi | 55.65 (10) | Nd2i—O3—B1v | 114.10 (15) |
O1vi—Nd2—O3i | 96.45 (9) | Nd2i—O3—B2 | 117.09 (19) |
O1vi—Nd2—O4 | 129.26 (10) | B1v—O3—B2 | 128.7 (2) |
O1vi—Nd2—O5 | 150.48 (11) | Nd1—O4—Nd1iv | 106.56 (12) |
O1vi—Nd2—O6 | 73.19 (10) | Nd1—O4—Nd2 | 102.20 (12) |
O1vii—Nd2—O1vi | 73.26 (9) | Nd1—O4—B1ii | 132.5 (2) |
O1vii—Nd2—O2i | 70.79 (11) | Nd1—O4—B2i | 85.04 (13) |
O1vii—Nd2—O3vi | 112.24 (10) | Nd1iv—O4—Nd1 | 106.56 (12) |
O1vii—Nd2—O3i | 163.74 (9) | Nd1iv—O4—Nd2 | 140.49 (10) |
O1vii—Nd2—O4 | 121.89 (8) | Nd1iv—O4—B1ii | 96.7 (3) |
O1vii—Nd2—O5 | 103.59 (12) | Nd1iv—O4—B2i | 80.58 (13) |
O1vii—Nd2—O6 | 90.19 (10) | Nd2—O4—B1ii | 82.8 (2) |
O2i—Nd2—O3vi | 75.06 (9) | Nd2—O4—B2i | 75.48 (12) |
O2i—Nd2—O3i | 123.99 (11) | B1ii—O4—B2i | 140.3 (2) |
O2i—Nd2—O4 | 55.15 (10) | Nd1—O5—Nd2 | 102.49 (14) |
O2i—Nd2—O5 | 109.11 (10) | Nd1—O5—B2 | 85.3 (2) |
O2i—Nd2—O6 | 160.75 (11) | Nd2—O5—B2 | 170.0 (3) |
O3vi—Nd2—O3i | 69.48 (10) | Nd1xvi—O6—Nd1i | 109.53 (9) |
O3vi—Nd2—O4 | 74.97 (9) | Nd1xvi—O6—Nd2 | 107.80 (12) |
O3vi—Nd2—O5 | 142.81 (12) | Nd1xvi—O6—B1 | 111.0 (2) |
O3vi—Nd2—O6 | 111.07 (9) | Nd1i—O6—Nd1xvi | 109.53 (9) |
O3i—Nd2—O3vi | 69.48 (10) | Nd1i—O6—Nd2 | 97.58 (11) |
O3i—Nd2—O4 | 74.36 (9) | Nd1i—O6—B1 | 90.6 (2) |
O3i—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. |