cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1350466
title: Materials Data on HfTa2N3 by Materials Project

description: HfTa2N3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Hf is bonded in a hexagonal planar geometry to six equivalent N atoms. All Hf–N bond lengths are 2.63 Å. Ta is bonded to six equivalent N atoms to form a mixture of distorted face, edge, and corner-sharing TaN6 pentagonal pyramids. All Ta–N bond lengths are 2.13 Å. N is bonded to two equivalent Hf and four equivalent Ta atoms to form a mixture of face, edge, and corner-sharing NHf2Ta4 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1350468
title: Materials Data on DyZnIn by Materials Project

description: DyZnIn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Dy is bonded to six equivalent Zn and six equivalent In atoms to form a mixture of face and edge-sharing DyZn6In6 cuboctahedra. All Dy–Zn bond lengths are 3.26 Å. All Dy–In bond lengths are 3.26 Å. Zn is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent In atoms. All Zn–In bond lengths are 2.70 Å. In is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent Zn atoms.
DOI: 10.17188/1350469
title: Materials Data on HoZnIn by Materials Project

description: HoZnIn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to six equivalent Zn and six equivalent In atoms to form a mixture of edge and face-sharing HoZn6In6 cuboctahedra. All Ho–Zn bond lengths are 3.25 Å. All Ho–In bond lengths are 3.25 Å. Zn is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent In atoms. All Zn–In bond lengths are 2.70 Å. In is bonded in a 9-coordinate geometry to six equivalent Ho and three equivalent Zn atoms.
DOI: 10.17188/1350470
title: Materials Data on HfGaCu by Materials Project

description: HfCuGa crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to six equivalent Cu and six equivalent Ga atoms to form a mixture of face and edge-sharing HfGa6Cu6 cuboctahedra. All Hf–Cu bond lengths are 2.91 Å. All Hf–Ga bond lengths are 2.91 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ga atoms. All Cu–Ga bond lengths are 2.44 Å. Ga is bonded in a 3-coordinate geometry to six equivalent Hf and three equivalent Cu atoms.
DOI: 10.17188/1350471
title: Materials Data on Hf2GaSb3 by Materials Project

description: Hf2GaSb3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to two equivalent Ga and seven Sb atoms. Both Hf–Ga bond lengths are 3.00 Å. There are a spread of Hf–Sb bond distances ranging from 2.98–3.09 Å. Ga is bonded to four equivalent Hf and four equivalent Sb atoms to form distorted GaHf4Sb4 hexagonal bipyramids that share corners with four equivalent GaHf4Sb4 hexagonal bipyramids, edges with four equivalent SbHf4Ga4 hexagonal bipyramids, and faces with four equivalent GaHf4Sb4 hexagonal bipyramids. All Ga–Sb bond lengths are 2.78 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five equivalent Hf atoms. In the second Sb site, Sb is bonded to four equivalent Hf and four equivalent Ga atoms to form distorted SbHf4Ga4 hexagonal bipyramids that share corners with four equivalent SbHf4Ga4 hexagonal bipyramids, edges with four equivalent GaHf4Sb4 hexagonal bipyramids, and faces with four equivalent SbHf4Ga4 hexagonal bipyramids.
DOI: 10.17188/1350472
title: Materials Data on BC5 by Materials Project

description: BC5 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. B3+ is bonded to four C+0.60- atoms to form BC4 tetrahedra that share corners with six equivalent BC4 tetrahedra and corners with six CC4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) B–C bond length. There are five inequivalent C+0.60- sites. In the first C+0.60- site, C+0.60- is bonded to one B3+ and three equivalent C+0.60- atoms to form corner-sharing CBC3 tetrahedra. All C–C bond lengths are 1.56 Å. In the second C+0.60- site, C+0.60- is bonded to four C+0.60- atoms to form CC4 tetrahedra that share corners with three equivalent BC4 tetrahedra and corners with nine CC4 tetrahedra. The C–C bond length is 1.55 Å. In the third C+0.60- site, C+0.60- is bonded to four C+0.60- atoms to form CC4 tetrahedra that share corners with three equivalent BC4 tetrahedra and corners with nine CC4 tetrahedra. There is one shorter (1.50 Å) and three longer (1.57 Å) C–C bond length. In the fourth C+0.60- site, C+0.60- is bonded to four C+0.60- atoms to form corner-sharing CC4 tetrahedra. In the fifth C+0.60- site, C+0.60- is bonded to three equivalent B3+ and one C+0.60- atom to form distorted corner-sharing CB3C tetrahedra.
DOI: 10.17188/1350473
title: Materials Data on PdO2 by Materials Project

description: PdO2 is Hydrophilite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pd4+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing PdO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.00 Å) and four longer (2.03 Å) Pd–O bond lengths. O2- is bonded in a trigonal planar geometry to three equivalent Pd4+ atoms.
DOI: 10.17188/1350474
title: Materials Data on Hf5Pb by Materials Project

description: Hf5Pb crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Hf atoms to form HfHf12 cuboctahedra that share corners with four equivalent PbHf8Pb4 cuboctahedra, corners with eight equivalent HfHf12 cuboctahedra, edges with four equivalent PbHf8Pb4 cuboctahedra, edges with twenty HfHf12 cuboctahedra, a faceface with one PbHf8Pb4 cuboctahedra, and faces with seventeen HfHf12 cuboctahedra. There are a spread of Hf–Hf bond distances ranging from 3.11–3.20 Å. In the second Hf site, Hf is bonded to eight Hf and four equivalent Pb atoms to form distorted HfHf8Pb4 cuboctahedra that share corners with twelve HfHf8Pb4 cuboctahedra, edges with eight equivalent PbHf8Pb4 cuboctahedra, edges with sixteen HfHf12 cuboctahedra, faces with four equivalent PbHf8Pb4 cuboctahedra, and faces with fourteen HfHf12 cuboctahedra. All Hf–Hf bond lengths are 3.20 Å. All Hf–Pb bond lengths are 3.33 Å. In the third Hf site, Hf is bonded to twelve Hf atoms to form HfHf12 cuboctahedra that share corners with twelve HfHf8Pb4 cuboctahedra, edges with twenty-four HfHf12 cuboctahedra, and faces with eighteen HfHf12 cuboctahedra. All Hf–Hf bond lengths are 3.20 Å. Pb is bonded to eight equivalent Hf and four equivalent Pb atoms to form distorted PbHf8Pb4 cuboctahedra that share corners with four equivalent PbHf8Pb4 cuboctahedra, corners with eight equivalent HfHf12 cuboctahedra, edges with twenty-four HfHf12 cuboctahedra, faces with eight equivalent PbHf8Pb4 cuboctahedra, and faces with ten HfHf12 cuboctahedra. All Pb–Pb bond lengths are 3.20 Å.
DOI: 10.17188/1350475
title: Materials Data on LaTlZn by Materials Project

description: LaZnTl is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded to six equivalent Zn and six equivalent Tl atoms to form a mixture of face and edge-sharing LaTl6Zn6 cuboctahedra. All La–Zn bond lengths are 3.42 Å. All La–Tl bond lengths are 3.42 Å. Zn is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Tl atoms. All Zn–Tl bond lengths are 2.80 Å. Tl is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Zn atoms.
DOI: 10.17188/1350476
title: Materials Data on HfVGe by Materials Project

description: HfVGe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to five equivalent Ge atoms. There are four shorter (2.74 Å) and one longer (2.83 Å) Hf–Ge bond lengths. V is bonded in a 12-coordinate geometry to four equivalent Ge atoms. All V–Ge bond lengths are 2.59 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent V atoms.
DOI: 10.17188/1350477
title: Materials Data on LiBeB by Materials Project

description: LiBeB crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one LiBeB sheet oriented in the (0, 0, 1) direction. Li1+ is bonded in a 3-coordinate geometry to three equivalent B3- atoms. There are one shorter (2.28 Å) and two longer (2.33 Å) Li–B bond lengths. Be2+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing BeB4 tetrahedra. There are a spread of Be–B bond distances ranging from 1.88–1.96 Å. B3- is bonded in a 9-coordinate geometry to three equivalent Li1+, four equivalent Be2+, and two equivalent B3- atoms. Both B–B bond lengths are 1.74 Å.
DOI: 10.17188/1350478
title: Materials Data on Li3DySb2 by Materials Project

description: Li3DySb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six equivalent DySb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent DySb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 18–56°. There are three shorter (2.73 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent Sb3- atoms to form LiSb6 octahedra that share corners with twelve equivalent DySb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two equivalent DySb6 octahedra, and faces with six equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Li–Sb bond lengths are 3.19 Å. Dy3+ is bonded to six equivalent Sb3- atoms to form DySb6 octahedra that share corners with twelve equivalent LiSb6 octahedra, corners with twelve equivalent LiSb4 tetrahedra, edges with six equivalent DySb6 octahedra, edges with six equivalent LiSb4 tetrahedra, and faces with two equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Dy–Sb bond lengths are 3.17 Å. Sb3- is bonded in a 10-coordinate geometry to seven Li1+ and three equivalent Dy3+ atoms.
DOI: 10.17188/1350479
title: Materials Data on LaNi2Rh3 by Materials Project

description: LaRh3Ni2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to twelve Rh and six equivalent Ni atoms. There are eight shorter (3.34 Å) and four longer (3.35 Å) La–Rh bond lengths. There are a spread of La–Ni bond distances ranging from 3.06–3.08 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent La, four equivalent Rh, and four equivalent Ni atoms to form a mixture of distorted corner, edge, and face-sharing RhLa4Ni4Rh4 cuboctahedra. There are two shorter (2.65 Å) and two longer (2.66 Å) Rh–Rh bond lengths. All Rh–Ni bond lengths are 2.55 Å. In the second Rh site, Rh is bonded to four equivalent La, two equivalent Rh, and four equivalent Ni atoms to form a mixture of distorted corner, edge, and face-sharing RhLa4Ni4Rh2 cuboctahedra. There are two shorter (2.54 Å) and two longer (2.55 Å) Rh–Ni bond lengths. Ni is bonded in a 9-coordinate geometry to three equivalent La and six Rh atoms.
DOI: 10.17188/1350480
title: Materials Data on BaMgPb by Materials Project

description: BaMgPb is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba is bonded to four equivalent Ba, four equivalent Mg, and four equivalent Pb atoms to form a mixture of distorted corner and face-sharing BaBa4Mg4Pb4 cuboctahedra. All Ba–Ba bond lengths are 3.60 Å. All Ba–Mg bond lengths are 3.93 Å. All Ba–Pb bond lengths are 3.64 Å. Mg is bonded in a single-bond geometry to four equivalent Ba and one Pb atom. The Mg–Pb bond length is 2.93 Å. Pb is bonded in a 1-coordinate geometry to four equivalent Ba and one Mg atom.
DOI: 10.17188/1350481
title: Materials Data on Er2Mg3Ru by Materials Project

description: Mg3Er2Ru crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Er atoms to form a mixture of edge, corner, and face-sharing MgEr4Mg8 cuboctahedra. There are four shorter (3.14 Å) and four longer (3.36 Å) Mg–Mg bond lengths. All Mg–Er bond lengths are 3.48 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent MgMg12 cuboctahedra, edges with sixteen equivalent MgEr4Mg8 cuboctahedra, and faces with sixteen MgEr4Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.36 Å. Er is bonded in a 4-coordinate geometry to four equivalent Mg and four equivalent Ru atoms. All Er–Ru bond lengths are 2.89 Å. Ru is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1350482
title: Materials Data on LaSe2 by Materials Project

description: LaSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of La–Se bond distances ranging from 3.09–3.20 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded to five equivalent La3+ atoms to form a mixture of distorted corner and edge-sharing SeLa5 trigonal bipyramids. In the second Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent La3+ atoms.
DOI: 10.17188/1350483
title: Materials Data on KMgBi by Materials Project

description: KMgBi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K is bonded in a 5-coordinate geometry to five equivalent Bi atoms. There are four shorter (3.70 Å) and one longer (3.78 Å) K–Bi bond lengths. Mg is bonded to four equivalent Bi atoms to form a mixture of edge and corner-sharing MgBi4 tetrahedra. All Mg–Bi bond lengths are 3.03 Å. Bi is bonded in a 9-coordinate geometry to five equivalent K and four equivalent Mg atoms.
DOI: 10.17188/1350484
title: Materials Data on MoSe2 by Materials Project

description: MoSe2 is Molybdenite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two MoSe2 sheets oriented in the (0, 0, 1) direction. Mo4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.55 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo4+ atoms.
DOI: 10.17188/1350485
title: Materials Data on PrCuPb by Materials Project

description: PrCuPb is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to six equivalent Cu and six equivalent Pb atoms to form a mixture of edge and face-sharing PrCu6Pb6 cuboctahedra. All Pr–Cu bond lengths are 3.35 Å. All Pr–Pb bond lengths are 3.35 Å. Cu is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Pb atoms. All Cu–Pb bond lengths are 2.69 Å. Pb is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Cu atoms.
DOI: 10.17188/1350486
title: Materials Data on GdZnIn by Materials Project

description: GdZnIn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Gd is bonded to six equivalent Zn and six equivalent In atoms to form a mixture of face and edge-sharing GdZn6In6 cuboctahedra. All Gd–Zn bond lengths are 3.28 Å. All Gd–In bond lengths are 3.28 Å. Zn is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent In atoms. All Zn–In bond lengths are 2.73 Å. In is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent Zn atoms.
DOI: 10.17188/1350487
title: Materials Data on SmMnSi by Materials Project

description: SmMnSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm2+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are four shorter (2.98 Å) and one longer (3.53 Å) Sm–Si bond lengths. Mn2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing MnSi4 tetrahedra. All Mn–Si bond lengths are 2.43 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Sm2+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1350488
title: Materials Data on PaSb2 by Materials Project

description: PaSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pa5+ is bonded in a 9-coordinate geometry to nine Sb+2.50- atoms. There are a spread of Pa–Sb bond distances ranging from 3.15–3.26 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded to five equivalent Pa5+ atoms to form a mixture of distorted corner and edge-sharing SbPa5 trigonal bipyramids. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Pa5+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.06 Å.
DOI: 10.17188/1350489
title: Materials Data on HfGa4Co by Materials Project

description: HfCoGa4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf is bonded in a distorted body-centered cubic geometry to eight equivalent Ga atoms. All Hf–Ga bond lengths are 2.78 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.44 Å. Ga is bonded in a 4-coordinate geometry to two equivalent Hf and two equivalent Co atoms.
DOI: 10.17188/1350490
title: Materials Data on EuZnGe by Materials Project

description: EuZnGe crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to four equivalent Zn and eight equivalent Ge atoms to form a mixture of edge and face-sharing EuZn4Ge8 cuboctahedra. All Eu–Zn bond lengths are 3.31 Å. All Eu–Ge bond lengths are 3.31 Å. In the second Eu site, Eu is bonded to eight equivalent Zn and four equivalent Ge atoms to form a mixture of edge and face-sharing EuZn8Ge4 cuboctahedra. All Eu–Zn bond lengths are 3.31 Å. All Eu–Ge bond lengths are 3.30 Å. Zn is bonded in a 2-coordinate geometry to six Eu, one Zn, and two equivalent Ge atoms. The Zn–Zn bond length is 2.50 Å. Both Zn–Ge bond lengths are 2.49 Å. Ge is bonded in a distorted bent 120 degrees geometry to six Eu, two equivalent Zn, and one Ge atom. The Ge–Ge bond length is 2.52 Å.
DOI: 10.17188/1350491
title: Materials Data on HoSe2 by Materials Project

description: HoSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Ho–Se bond distances ranging from 2.96–3.05 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded to five equivalent Ho3+ atoms to form a mixture of distorted corner and edge-sharing SeHo5 trigonal bipyramids. In the second Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.87 Å.
DOI: 10.17188/1350492
title: Materials Data on Li3CeSb2 by Materials Project

description: CeLi3Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Sb3- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six equivalent CeSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with three equivalent CeSb6 octahedra, edges with three equivalent LiSb4 tetrahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are three shorter (2.76 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent Sb3- atoms to form LiSb6 octahedra that share corners with twelve equivalent CeSb6 octahedra, corners with six equivalent LiSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, faces with two equivalent CeSb6 octahedra, and faces with six equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Li–Sb bond lengths are 3.21 Å. Ce3+ is bonded to six equivalent Sb3- atoms to form CeSb6 octahedra that share corners with twelve equivalent LiSb6 octahedra, corners with twelve equivalent LiSb4 tetrahedra, edges with six equivalent CeSb6 octahedra, edges with six equivalent LiSb4 tetrahedra, and faces with two equivalent LiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ce–Sb bond lengths are 3.25 Å. Sb3- is bonded in a 10-coordinate geometry to seven Li1+ and three equivalent Ce3+ atoms.
DOI: 10.17188/1350493
title: Materials Data on Li3LaBi2 by Materials Project

description: Li3LaBi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four equivalent Bi atoms to form distorted LiLi3Bi4 tetrahedra that share corners with three equivalent LiLi6La2Bi6 cuboctahedra, corners with three equivalent LaLi2Bi6 octahedra, corners with three equivalent LiLi3Bi4 tetrahedra, edges with three equivalent LaLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, faces with three equivalent LiLi6La2Bi6 cuboctahedra, faces with three equivalent LaLi2Bi6 octahedra, and faces with three equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. All Li–Li bond lengths are 2.97 Å. There are three shorter (2.86 Å) and one longer (2.98 Å) Li–Bi bond lengths. In the second Li site, Li is bonded to six equivalent Li, two equivalent La, and six equivalent Bi atoms to form distorted LiLi6La2Bi6 cuboctahedra that share corners with two equivalent LiLi6La2Bi6 cuboctahedra, corners with twelve equivalent LaLi2Bi6 octahedra, corners with six equivalent LiLi3Bi4 tetrahedra, faces with six equivalent LiLi6La2Bi6 cuboctahedra, faces with two equivalent LaLi2Bi6 octahedra, and faces with six equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. Both Li–La bond lengths are 3.79 Å. All Li–Bi bond lengths are 3.33 Å. La is bonded to two equivalent Li and six equivalent Bi atoms to form LaLi2Bi6 octahedra that share corners with twelve equivalent LiLi6La2Bi6 cuboctahedra, corners with two equivalent LaLi2Bi6 octahedra, corners with six equivalent LiLi3Bi4 tetrahedra, edges with six equivalent LaLi2Bi6 octahedra, edges with six equivalent LiLi3Bi4 tetrahedra, faces with two equivalent LiLi6La2Bi6 cuboctahedra, and faces with six equivalent LiLi3Bi4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All La–Bi bond lengths are 3.36 Å. Bi is bonded in a 10-coordinate geometry to seven Li and three equivalent La atoms.