Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806010142/wm2006sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S1600536806010142/wm2006Isup2.hkl |
Data collection: WinAFC (Rigaku Corporation, 1999); cell refinement: WinAFC; data reduction: TEXSAN (Molecular Structure Corporation, 1999); program(s) used to solve structure: TEXSAN; program(s) used to refine structure: TEXSAN; molecular graphics: ATOMS (Dowty, 2000); software used to prepare material for publication: TEXSAN.
LaBO3 | F(000) = 344 |
Mr = 197.71 | Dx = 5.299 Mg m−3 |
Orthorhombic, Pnma | Mo Kα radiation, λ = 0.71069 Å |
Hall symbol: -P 2ac 2n | Cell parameters from 50 reflections |
a = 5.8744 (3) Å | θ = 22.5–25.0° |
b = 5.1087 (3) Å | µ = 16.88 mm−1 |
c = 8.2581 (5) Å | T = 296 K |
V = 247.83 (2) Å3 | Irregular, colorless |
Z = 4 | 0.06 × 0.05 × 0.04 mm |
Rigaku AFC-7R diffractometer | Rint = 0.030 |
ω–2θ scans | θmax = 30.0° |
Absorption correction: part of the refinement model (ΔF) (Walker & Stuart, 1983) | h = −8→8 |
Tmin = 0.418, Tmax = 0.509 | k = 0→7 |
1591 measured reflections | l = −11→11 |
396 independent reflections | 3 standard reflections every 150 reflections |
369 reflections with F2 > 2σ(F2) | intensity decay: 0.6% |
Refinement on F | w = 1/[σ2(Fo) + 0.00014|Fo|2] |
R[F2 > 2σ(F2)] = 0.017 | (Δ/σ)max = 0.001 |
wR(F2) = 0.029 | Δρmax = 1.24 e Å−3 |
S = 1.98 | Δρmin = −0.98 e Å−3 |
369 reflections | Extinction correction: Zachariasen (1967) type 2 Gaussian isotropic |
29 parameters | Extinction coefficient: 0.056 (3) |
Refinement. Refinement using reflections with F2 > 2.0 σ(F2). The weighted R-factor (wR), goodness of fit (S) and R-factor (gt) are based on F, with F set to zero for negative F. The threshold expression of F2 > 2.0 σ(F2) is used only for calculating R-factor (gt). |
x | y | z | Uiso*/Ueq | ||
La | 0.24319 (3) | 0.2500 | 0.58449 (3) | 0.0062 (1) | |
B | 0.5822 (7) | 0.2500 | 0.2611 (5) | 0.0079 (10) | |
O1 | 0.0970 (5) | 0.2500 | 0.0729 (3) | 0.0097 (7) | |
O2 | 0.5863 (4) | 0.0182 (4) | 0.1769 (2) | 0.0092 (4) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La | 0.0062 (2) | 0.0062 (2) | 0.0063 (2) | 0.0000 | 0.00038 (6) | 0.0000 |
B | 0.007 (2) | 0.008 (2) | 0.009 (2) | 0.0000 | 0.000 (1) | 0.0000 |
O1 | 0.011 (1) | 0.012 (1) | 0.006 (1) | 0.0000 | −0.002 (1) | 0.0000 |
O2 | 0.0118 (9) | 0.0064 (9) | 0.0095 (9) | 0.0000 (8) | 0.0002 (7) | 0.0008 (8) |
La—O1i | 2.451 (3) | B—O2i | 3.230 (4) |
La—O1ii | 2.723 (1) | B—O2x | 3.230 (4) |
La—O1iii | 2.723 (1) | B—Bi | 2.943 (6) |
La—O2ii | 2.491 (2) | B—Bv | 2.943 (6) |
La—O2iv | 2.491 (2) | O1—O1xiii | 3.045 (3) |
La—O2v | 2.629 (2) | O1—O1xiv | 3.045 (3) |
La—O2vi | 2.629 (2) | O1—O2 | 3.225 (3) |
La—O2vii | 2.601 (2) | O1—O2xii | 3.225 (3) |
La—O2viii | 2.601 (2) | O1—O2xv | 3.338 (3) |
La—B | 3.331 (4) | O1—O2xvi | 3.338 (3) |
La—Bii | 3.508 (3) | O1—O2v | 2.383 (3) |
La—Bv | 3.007 (4) | O1—O2vi | 2.383 (3) |
La—Biii | 3.508 (3) | O1—O2xvii | 3.705 (3) |
La—Bix | 3.034 (2) | O1—O2xviii | 3.705 (3) |
La—Bvii | 3.034 (2) | O1—O2xix | 3.097 (3) |
B—O1x | 1.374 (5) | O1—O2xx | 3.097 (3) |
B—O1 | 3.247 (5) | O2—O2xii | 2.368 (4) |
B—O1xi | 3.400 (5) | O2—O2x | 3.176 (2) |
B—O2 | 1.373 (3) | O2—O2vi | 3.176 (2) |
B—O2xii | 1.373 (3) | O2—O2xxi | 2.740 (4) |
B—O2v | 3.186 (5) | O2—O2xx | 3.098 (4) |
B—O2vi | 3.186 (5) | ||
O1i—La—O1ii | 71.88 (6) | Lav—O1—Laxvii | 108.12 (6) |
O1i—La—O1iii | 71.88 (6) | Lav—O1—Laxxii | 108.12 (6) |
O1i—La—O2ii | 145.20 (5) | Lav—O1—O2v | 115.9 (1) |
O1i—La—O2iv | 145.20 (5) | Lav—O1—O2vi | 115.9 (1) |
O1i—La—O2v | 82.06 (8) | Lav—O1—Bv | 118.4 (2) |
O1i—La—O2vi | 82.06 (8) | Laxvii—O1—Laxxii | 139.4 (1) |
O1i—La—O2vii | 94.31 (7) | Laxvii—O1—O2v | 116.4 (1) |
O1i—La—O2viii | 94.31 (7) | Laxvii—O1—O2vi | 60.81 (5) |
O1ii—La—O1iii | 139.4 (1) | Laxvii—O1—Bv | 89.23 (10) |
O1ii—La—O2ii | 76.28 (7) | Laxxii—O1—O2v | 60.81 (5) |
O1ii—La—O2iv | 142.61 (7) | Laxxii—O1—O2vi | 116.4 (1) |
O1ii—La—O2v | 120.96 (7) | Laxxii—O1—Bv | 89.23 (10) |
O1ii—La—O2vi | 70.69 (7) | O2v—O1—O2vi | 59.6 (1) |
O1ii—La—O2vii | 112.84 (7) | Lai—O2—Laxvii | 105.58 (7) |
O1ii—La—O2viii | 53.11 (7) | Lai—O2—Laix | 136.43 (9) |
O1iii—La—O2ii | 142.61 (7) | Lai—O2—O1i | 118.62 (9) |
O1iii—La—O2iv | 76.28 (7) | Lai—O2—O2xii | 63.23 (4) |
O1iii—La—O2v | 70.69 (7) | Lai—O2—O2xxi | 116.77 (4) |
O1iii—La—O2vi | 120.96 (7) | Lai—O2—B | 91.9 (2) |
O1iii—La—O2vii | 53.11 (7) | Laxvii—O2—Laix | 103.98 (7) |
O1iii—La—O2viii | 112.84 (7) | Laxvii—O2—O1i | 124.0 (1) |
O2ii—La—O2iv | 66.73 (9) | Laxvii—O2—O2xii | 123.37 (5) |
O2ii—La—O2v | 103.11 (4) | Laxvii—O2—O2xxi | 56.63 (5) |
O2ii—La—O2vi | 74.42 (7) | Laxvii—O2—B | 128.0 (2) |
O2ii—La—O2vii | 110.91 (5) | Laix—O2—O1i | 66.08 (6) |
O2ii—La—O2viii | 77.14 (5) | Laix—O2—O2xii | 121.79 (4) |
O2iv—La—O2v | 74.42 (7) | Laix—O2—O2xxi | 58.21 (4) |
O2iv—La—O2vi | 103.11 (4) | Laix—O2—B | 94.4 (2) |
O2iv—La—O2vii | 77.14 (5) | O1i—O2—O2xii | 60.20 (6) |
O2iv—La—O2viii | 110.91 (5) | O1i—O2—O2xxi | 119.80 (6) |
O2v—La—O2vi | 53.55 (9) | O2xii—O2—O2xxi | 180.0 |
O2v—La—O2vii | 121.32 (2) | O2xxi—O2—B | 149.6 (2) |
O2v—La—O2viii | 173.98 (8) | O1i—B—O2 | 120.3 (2) |
O2vi—La—O2vii | 173.98 (8) | O1i—B—O2xii | 120.3 (2) |
O2vi—La—O2viii | 121.32 (2) | O2—B—O2xii | 119.1 (3) |
O2vii—La—O2viii | 63.59 (9) |
Symmetry codes: (i) x+1/2, −y+1/2, −z+1/2; (ii) −x+1/2, −y, z+1/2; (iii) −x+1/2, −y+1, z+1/2; (iv) −x+1/2, y+1/2, z+1/2; (v) x−1/2, −y+1/2, −z+1/2; (vi) x−1/2, y, −z+1/2; (vii) −x+1, y+1/2, −z+1; (viii) −x+1, −y, −z+1; (ix) −x+1, y−1/2, −z+1; (x) x+1/2, y, −z+1/2; (xi) x+1, y, z; (xii) x, −y+1/2, z; (xiii) −x, y+1/2, −z; (xiv) −x, y−1/2, −z; (xv) x−1, y, z; (xvi) x−1, −y+1/2, z; (xvii) −x+1/2, −y, z−1/2; (xviii) −x+1/2, y+1/2, z−1/2; (xix) −x+1, y+1/2, −z; (xx) −x+1, −y, −z; (xxi) x, −y−1/2, z; (xxii) −x+1/2, −y+1, z−1/2. |