Supporting information
Crystallographic Information File (CIF) https://doi.org/10.1107/S205322961800565X/ku3221sup1.cif | |
Structure factor file (CIF format) https://doi.org/10.1107/S205322961800565X/ku3221Isup2.hkl |
CCDC reference: 1836277
Data collection: SMART (Bruker, 2014); cell refinement: SAINT (Bruker, 2014); data reduction: SAINT (Bruker, 2014); program(s) used to solve structure: SHELXT (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015b); molecular graphics: DIAMOND (Brandenburg, 2014); software used to prepare material for publication: publCIF (Westrip, 2010).
La3TiBi5 | Dx = 9.560 Mg m−3 |
Mr = 1509.53 | Mo Kα radiation, λ = 0.71073 Å |
Hexagonal, P63/mcm | Cell parameters from 861 reflections |
a = 9.6871 (13) Å | θ = 4.9–26.9° |
c = 6.4528 (8) Å | µ = 96.13 mm−1 |
V = 524.40 (16) Å3 | T = 200 K |
Z = 2 | Block, black |
F(000) = 1216 | 0.12 × 0.07 × 0.05 mm |
CCD area detector diffractometer | 217 reflections with I > 2σ(I) |
Radiation source: sealed tube | Rint = 0.074 |
phi and ω scans | θmax = 26.9°, θmin = 2.4° |
Absorption correction: multi-scan (SADABS; Bruker, 2014) | h = −10→12 |
Tmin = 0.008, Tmax = 0.046 | k = −12→11 |
4569 measured reflections | l = −8→8 |
233 independent reflections |
Refinement on F2 | 0 restraints |
Least-squares matrix: full | w = 1/[σ2(Fo2) + (0.0129P)2 + 1.9223P] where P = (Fo2 + 2Fc2)/3 |
R[F2 > 2σ(F2)] = 0.019 | (Δ/σ)max < 0.001 |
wR(F2) = 0.037 | Δρmax = 1.27 e Å−3 |
S = 1.08 | Δρmin = −1.10 e Å−3 |
233 reflections | Extinction correction: SHELXL2014 (Sheldrick, 2015b), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4 |
14 parameters | Extinction coefficient: 0.00126 (9) |
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. |
x | y | z | Uiso*/Ueq | ||
La1 | 0.61818 (9) | 0.0000 | 0.2500 | 0.0157 (2) | |
Ti1 | 0.0000 | 0.0000 | 0.0000 | 0.0169 (10) | |
Bi1 | 0.25353 (6) | 0.0000 | 0.2500 | 0.0152 (2) | |
Bi2 | 0.3333 | 0.6667 | 0.0000 | 0.0154 (2) |
U11 | U22 | U33 | U12 | U13 | U23 | |
La1 | 0.0152 (4) | 0.0163 (5) | 0.0161 (4) | 0.0082 (3) | 0.000 | 0.000 |
Ti1 | 0.0163 (15) | 0.0163 (15) | 0.018 (2) | 0.0082 (7) | 0.000 | 0.000 |
Bi1 | 0.0144 (3) | 0.0153 (3) | 0.0163 (3) | 0.00764 (17) | 0.000 | 0.000 |
Bi2 | 0.0152 (3) | 0.0152 (3) | 0.0158 (4) | 0.00758 (13) | 0.000 | 0.000 |
La1—Bi1i | 3.2602 (8) | Ti1—Bi1 | 2.9384 (6) |
La1—Bi1ii | 3.2602 (7) | Ti1—Ti1xiv | 3.2264 (4) |
La1—Bi2iii | 3.4253 (3) | Ti1—Ti1xv | 3.2264 (4) |
La1—Bi2iv | 3.4253 (3) | Bi1—Ti1xiv | 2.9384 (6) |
La1—Bi2v | 3.4254 (3) | Bi1—La1xvi | 3.2601 (7) |
La1—Bi2vi | 3.4254 (3) | Bi1—La1xvii | 3.2601 (7) |
La1—Bi1vii | 3.4575 (6) | Bi1—La1vii | 3.4575 (6) |
La1—Bi1viii | 3.4575 (6) | Bi1—La1viii | 3.4575 (6) |
La1—Bi1 | 3.5323 (11) | Bi2—Bi2xviii | 3.2264 (4) |
La1—La1viii | 3.9563 (11) | Bi2—Bi2xix | 3.2264 (4) |
La1—La1vii | 3.9563 (11) | Bi2—La1xx | 3.4253 (4) |
Ti1—Bi1ix | 2.9384 (5) | Bi2—La1xxi | 3.4253 (3) |
Ti1—Bi1x | 2.9384 (5) | Bi2—La1x | 3.4253 (5) |
Ti1—Bi1xi | 2.9384 (6) | Bi2—La1vi | 3.4253 (3) |
Ti1—Bi1xii | 2.9384 (5) | Bi2—La1xvii | 3.4253 (3) |
Ti1—Bi1xiii | 2.9384 (5) | Bi2—La1xii | 3.4253 (4) |
Bi1i—La1—Bi1ii | 81.45 (3) | Bi1x—Ti1—Bi1 | 92.745 (10) |
Bi1i—La1—Bi2iii | 141.80 (2) | Bi1xi—Ti1—Bi1 | 180.0 |
Bi1ii—La1—Bi2iii | 73.779 (12) | Bi1xii—Ti1—Bi1 | 87.255 (13) |
Bi1i—La1—Bi2iv | 141.80 (2) | Bi1xiii—Ti1—Bi1 | 92.745 (13) |
Bi1ii—La1—Bi2iv | 73.779 (12) | Bi1ix—Ti1—Ti1xiv | 123.299 (7) |
Bi2iii—La1—Bi2iv | 56.193 (8) | Bi1x—Ti1—Ti1xiv | 56.701 (7) |
Bi1i—La1—Bi2v | 73.780 (10) | Bi1xi—Ti1—Ti1xiv | 123.299 (8) |
Bi1ii—La1—Bi2v | 141.81 (2) | Bi1xii—Ti1—Ti1xiv | 123.299 (8) |
Bi2iii—La1—Bi2v | 140.95 (3) | Bi1xiii—Ti1—Ti1xiv | 56.701 (8) |
Bi2iv—La1—Bi2v | 109.451 (15) | Bi1—Ti1—Ti1xiv | 56.701 (8) |
Bi1i—La1—Bi2vi | 73.780 (10) | Bi1ix—Ti1—Ti1xv | 56.701 (7) |
Bi1ii—La1—Bi2vi | 141.81 (2) | Bi1x—Ti1—Ti1xv | 123.299 (7) |
Bi2iii—La1—Bi2vi | 109.451 (15) | Bi1xi—Ti1—Ti1xv | 56.701 (8) |
Bi2iv—La1—Bi2vi | 140.95 (3) | Bi1xii—Ti1—Ti1xv | 56.701 (8) |
Bi2v—La1—Bi2vi | 56.193 (8) | Bi1xiii—Ti1—Ti1xv | 123.299 (8) |
Bi1i—La1—Bi1vii | 74.192 (17) | Bi1—Ti1—Ti1xv | 123.299 (8) |
Bi1ii—La1—Bi1vii | 74.192 (17) | Ti1xiv—Ti1—Ti1xv | 180.0 |
Bi2iii—La1—Bi1vii | 124.029 (4) | Ti1—Bi1—Ti1xiv | 66.597 (16) |
Bi2iv—La1—Bi1vii | 71.376 (8) | Ti1—Bi1—La1xvi | 81.053 (15) |
Bi2v—La1—Bi1vii | 71.377 (6) | Ti1xiv—Bi1—La1xvi | 81.053 (15) |
Bi2vi—La1—Bi1vii | 124.029 (3) | Ti1—Bi1—La1xvii | 81.053 (14) |
Bi1i—La1—Bi1viii | 74.192 (18) | Ti1xiv—Bi1—La1xvii | 81.053 (14) |
Bi1ii—La1—Bi1viii | 74.192 (17) | La1xvi—Bi1—La1xvii | 158.55 (3) |
Bi2iii—La1—Bi1viii | 71.376 (7) | Ti1—Bi1—La1vii | 144.36 (2) |
Bi2iv—La1—Bi1viii | 124.029 (3) | Ti1xiv—Bi1—La1vii | 77.767 (17) |
Bi2v—La1—Bi1viii | 124.029 (3) | La1xvi—Bi1—La1vii | 93.835 (4) |
Bi2vi—La1—Bi1viii | 71.377 (6) | La1xvii—Bi1—La1vii | 93.835 (3) |
Bi1vii—La1—Bi1viii | 137.87 (4) | Ti1—Bi1—La1viii | 77.767 (17) |
Bi1i—La1—Bi1 | 139.276 (17) | Ti1xiv—Bi1—La1viii | 144.36 (2) |
Bi1ii—La1—Bi1 | 139.276 (16) | La1xvi—Bi1—La1viii | 93.835 (3) |
Bi2iii—La1—Bi1 | 70.476 (15) | La1xvii—Bi1—La1viii | 93.835 (3) |
Bi2iv—La1—Bi1 | 70.476 (15) | La1vii—Bi1—La1viii | 137.87 (4) |
Bi2v—La1—Bi1 | 70.475 (14) | Ti1—Bi1—La1 | 146.701 (8) |
Bi2vi—La1—Bi1 | 70.475 (14) | Ti1xiv—Bi1—La1 | 146.701 (8) |
Bi1vii—La1—Bi1 | 111.066 (18) | La1xvi—Bi1—La1 | 100.724 (17) |
Bi1viii—La1—Bi1 | 111.066 (18) | La1xvii—Bi1—La1 | 100.724 (16) |
Bi1i—La1—La1viii | 116.015 (12) | La1vii—Bi1—La1 | 68.934 (18) |
Bi1ii—La1—La1viii | 116.015 (11) | La1viii—Bi1—La1 | 68.935 (18) |
Bi2iii—La1—La1viii | 54.726 (8) | Bi2xviii—Bi2—Bi2xix | 180.0 |
Bi2iv—La1—La1viii | 100.99 (2) | Bi2xviii—Bi2—La1xx | 118.097 (4) |
Bi2v—La1—La1viii | 100.99 (2) | Bi2xix—Bi2—La1xx | 61.904 (4) |
Bi2vi—La1—La1viii | 54.725 (7) | Bi2xviii—Bi2—La1xxi | 61.904 (4) |
Bi1vii—La1—La1viii | 165.70 (4) | Bi2xix—Bi2—La1xxi | 118.097 (4) |
Bi1viii—La1—La1viii | 56.427 (14) | La1xx—Bi2—La1xxi | 166.36 (3) |
Bi1—La1—La1viii | 54.64 (2) | Bi2xviii—Bi2—La1x | 61.904 (5) |
Bi1i—La1—La1vii | 116.015 (12) | Bi2xix—Bi2—La1x | 118.097 (5) |
Bi1ii—La1—La1vii | 116.015 (11) | La1xx—Bi2—La1x | 70.550 (16) |
Bi2iii—La1—La1vii | 100.99 (2) | La1xxi—Bi2—La1x | 99.631 (8) |
Bi2iv—La1—La1vii | 54.726 (8) | Bi2xviii—Bi2—La1vi | 118.097 (3) |
Bi2v—La1—La1vii | 54.725 (8) | Bi2xix—Bi2—La1vi | 61.904 (4) |
Bi2vi—La1—La1vii | 100.99 (2) | La1xx—Bi2—La1vi | 99.631 (5) |
Bi1vii—La1—La1vii | 56.427 (14) | La1xxi—Bi2—La1vi | 70.550 (15) |
Bi1viii—La1—La1vii | 165.70 (4) | La1x—Bi2—La1vi | 91.52 (3) |
Bi1—La1—La1vii | 54.64 (2) | Bi2xviii—Bi2—La1xvii | 61.903 (4) |
La1viii—La1—La1vii | 109.28 (4) | Bi2xix—Bi2—La1xvii | 118.096 (3) |
Bi1ix—Ti1—Bi1x | 180.000 (13) | La1xx—Bi2—La1xvii | 91.52 (3) |
Bi1ix—Ti1—Bi1xi | 92.745 (10) | La1xxi—Bi2—La1xvii | 99.631 (6) |
Bi1x—Ti1—Bi1xi | 87.255 (10) | La1x—Bi2—La1xvii | 99.631 (6) |
Bi1ix—Ti1—Bi1xii | 92.745 (11) | La1vi—Bi2—La1xvii | 166.36 (3) |
Bi1x—Ti1—Bi1xii | 87.255 (11) | Bi2xviii—Bi2—La1xii | 118.096 (4) |
Bi1xi—Ti1—Bi1xii | 92.745 (12) | Bi2xix—Bi2—La1xii | 61.903 (5) |
Bi1ix—Ti1—Bi1xiii | 87.255 (11) | La1xx—Bi2—La1xii | 99.631 (9) |
Bi1x—Ti1—Bi1xiii | 92.745 (11) | La1xxi—Bi2—La1xii | 91.52 (3) |
Bi1xi—Ti1—Bi1xiii | 87.255 (12) | La1x—Bi2—La1xii | 166.36 (3) |
Bi1xii—Ti1—Bi1xiii | 180.00 (2) | La1vi—Bi2—La1xii | 99.631 (5) |
Bi1ix—Ti1—Bi1 | 87.255 (10) | La1xvii—Bi2—La1xii | 70.550 (15) |
Symmetry codes: (i) −y+1, x−y, z; (ii) −x+y+1, −x, z; (iii) x, y−1, z; (iv) x, y−1, −z+1/2; (v) −x+1, −y+1, z+1/2; (vi) −x+1, −y+1, −z; (vii) −x+1, −y, −z+1; (viii) −x+1, −y, −z; (ix) y, −x+y, −z; (x) −y, x−y, z; (xi) −x, −y, −z; (xii) x−y, x, −z; (xiii) −x+y, −x, z; (xiv) −x, −y, z+1/2; (xv) −x, −y, z−1/2; (xvi) −y, x−y−1, z; (xvii) −x+y+1, −x+1, z; (xviii) x, y, −z+1/2; (xix) x, y, −z−1/2; (xx) y, −x+y+1, −z; (xxi) x, y+1, z. |