cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1313344
title: Materials Data on NaBeSb by Materials Project

description: NaBeSb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing NaSb6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Na–Sb bond lengths are 3.36 Å. Be2+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All Be–Sb bond lengths are 2.41 Å. Sb3- is bonded in a distorted trigonal planar geometry to six equivalent Na1+ and three equivalent Be2+ atoms.
DOI: 10.17188/1313345
title: Materials Data on LiBeSb by Materials Project

description: LiBeSb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Sb3- atoms to form LiSb6 octahedra that share corners with twelve equivalent LiSb6 octahedra, corners with nine equivalent BeSb4 tetrahedra, edges with six equivalent LiSb6 octahedra, edges with three equivalent BeSb4 tetrahedra, faces with two equivalent LiSb6 octahedra, and faces with three equivalent BeSb4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.90 Å) and three longer (2.99 Å) Li–Sb bond lengths. Be2+ is bonded to four equivalent Sb3- atoms to form BeSb4 tetrahedra that share corners with nine equivalent LiSb6 octahedra, corners with twelve equivalent BeSb4 tetrahedra, edges with three equivalent LiSb6 octahedra, and faces with three equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 16–55°. There are three shorter (2.54 Å) and one longer (2.60 Å) Be–Sb bond lengths. Sb3- is bonded in a 10-coordinate geometry to six equivalent Li1+ and four equivalent Be2+ atoms.
DOI: 10.17188/1313346
title: Materials Data on KSbSe2 by Materials Project

description: KSbSe2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of K–Se bond distances ranging from 3.28–3.46 Å. In the second K1+ site, K1+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing KSe6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of K–Se bond distances ranging from 3.28–3.46 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–2.95 Å. In the second Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–2.95 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three K1+ and two equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 square pyramids. In the second Se2- site, Se2- is bonded to three K1+ and two equivalent Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 square pyramids. In the third Se2- site, Se2- is bonded to three equivalent K1+ and two Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 square pyramids. In the fourth Se2- site, Se2- is bonded to three equivalent K1+ and two Sb3+ atoms to form a mixture of corner and edge-sharing SeK3Sb2 square pyramids.
DOI: 10.17188/1313347
title: Materials Data on Ca3(AlSi)2 by Materials Project

description: Ca3(AlSi)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to eight equivalent Al and four equivalent Si atoms to form a mixture of distorted edge and face-sharing CaAl8Si4 cuboctahedra. All Ca–Al bond lengths are 3.31 Å. All Ca–Si bond lengths are 3.51 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Si atoms. Both Ca–Al bond lengths are 3.15 Å. There are one shorter (3.14 Å) and four longer (3.15 Å) Ca–Si bond lengths. Al is bonded in a 2-coordinate geometry to six Ca, one Al, and two equivalent Si atoms. The Al–Al bond length is 2.55 Å. Both Al–Si bond lengths are 2.48 Å. Si is bonded in a 7-coordinate geometry to seven Ca and two equivalent Al atoms.
DOI: 10.17188/1313348
title: Materials Data on Ba3(AlSi)2 by Materials Project

description: Ba3(AlSi)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight equivalent Al and four equivalent Si atoms to form a mixture of face and edge-sharing BaAl8Si4 cuboctahedra. All Ba–Al bond lengths are 3.60 Å. All Ba–Si bond lengths are 3.71 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Si atoms. Both Ba–Al bond lengths are 3.52 Å. There are four shorter (3.51 Å) and one longer (3.66 Å) Ba–Si bond lengths. Al is bonded in a 2-coordinate geometry to six Ba, one Al, and two equivalent Si atoms. The Al–Al bond length is 2.61 Å. Both Al–Si bond lengths are 2.56 Å. Si is bonded in a 2-coordinate geometry to seven Ba and two equivalent Al atoms.
DOI: 10.17188/1313349
title: Materials Data on AlTlSe2 by Materials Project

description: TlAlSe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Se2- atoms. Both Tl–Tl bond lengths are 3.22 Å. All Tl–Se bond lengths are 3.51 Å. Al3+ is bonded to four equivalent Se2- atoms to form edge-sharing AlSe4 tetrahedra. All Al–Se bond lengths are 2.44 Å. Se2- is bonded in a distorted L-shaped geometry to four equivalent Tl1+ and two equivalent Al3+ atoms.
DOI: 10.17188/1313350
title: Materials Data on Cr3Rh by Materials Project

description: Cr3Rh crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to two equivalent Cr and four equivalent Rh atoms. Both Cr–Cr bond lengths are 2.32 Å. All Cr–Rh bond lengths are 2.59 Å. Rh is bonded to twelve equivalent Cr atoms to form a mixture of edge and face-sharing RhCr12 cuboctahedra.
DOI: 10.17188/1313351
title: Materials Data on TlGaSe2 by Materials Project

description: TlGaSe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 10-coordinate geometry to two equivalent Tl1+ and eight equivalent Se2- atoms. Both Tl–Tl bond lengths are 3.27 Å. All Tl–Se bond lengths are 3.50 Å. Ga3+ is bonded to four equivalent Se2- atoms to form edge-sharing GaSe4 tetrahedra. All Ga–Se bond lengths are 2.47 Å. Se2- is bonded in a distorted L-shaped geometry to four equivalent Tl1+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1313352
title: Materials Data on Th(CuP)2 by Materials Project

description: Th(CuP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Th4+ is bonded to six equivalent P3- atoms to form ThP6 octahedra that share corners with twelve equivalent CuP4 tetrahedra, edges with six equivalent ThP6 octahedra, and edges with six equivalent CuP4 tetrahedra. All Th–P bond lengths are 2.90 Å. Cu1+ is bonded to four equivalent P3- atoms to form CuP4 tetrahedra that share corners with six equivalent ThP6 octahedra, corners with six equivalent CuP4 tetrahedra, edges with three equivalent ThP6 octahedra, and edges with three equivalent CuP4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–53°. All Cu–P bond lengths are 2.40 Å. P3- is bonded to three equivalent Th4+ and four equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing PTh3Cu4 pentagonal bipyramids.
DOI: 10.17188/1313353
title: Materials Data on Yb(ZnP)2 by Materials Project

description: Yb(ZnP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent P3- atoms to form YbP6 octahedra that share corners with twelve equivalent ZnP4 tetrahedra, edges with six equivalent YbP6 octahedra, and edges with six equivalent ZnP4 tetrahedra. All Yb–P bond lengths are 2.91 Å. Zn2+ is bonded to four equivalent P3- atoms to form ZnP4 tetrahedra that share corners with six equivalent YbP6 octahedra, corners with six equivalent ZnP4 tetrahedra, edges with three equivalent YbP6 octahedra, and edges with three equivalent ZnP4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are three shorter (2.43 Å) and one longer (2.55 Å) Zn–P bond lengths. P3- is bonded to three equivalent Yb2+ and four equivalent Zn2+ atoms to form a mixture of distorted corner and edge-sharing PYb3Zn4 pentagonal bipyramids.
DOI: 10.17188/1313354
title: Materials Data on K2ZnF4 by Materials Project

description: K2ZnF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.65–2.93 Å. Zn2+ is bonded to six F1- atoms to form corner-sharing ZnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.05 Å) and four longer (2.07 Å) Zn–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent K1+ and one Zn2+ atom to form distorted FK5Zn octahedra that share corners with seventeen FK5Zn octahedra, edges with eight equivalent FK5Zn octahedra, and faces with four equivalent FK4Zn2 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the second F1- site, F1- is bonded to four equivalent K1+ and two equivalent Zn2+ atoms to form distorted FK4Zn2 octahedra that share corners with fourteen FK5Zn octahedra, edges with two equivalent FK4Zn2 octahedra, and faces with eight FK5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–57°.
DOI: 10.17188/1313355
title: Materials Data on Nd(BIr)4 by Materials Project

description: Nd(IrB)4 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Nd is bonded in a 4-coordinate geometry to four equivalent B atoms. All Nd–B bond lengths are 2.93 Å. Ir is bonded in a 4-coordinate geometry to four equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.11–2.17 Å. B is bonded in a 6-coordinate geometry to one Nd, four equivalent Ir, and one B atom. The B–B bond length is 1.86 Å.
DOI: 10.17188/1313356
title: Materials Data on NbSnS2 by Materials Project

description: SnNbS2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb2+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. Sn2+ is bonded in a linear geometry to two equivalent S2- atoms. Both Sn–S bond lengths are 2.83 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nb2+ and one Sn2+ atom.
DOI: 10.17188/1313358
title: Materials Data on LiP by Materials Project

description: LiP crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six P1- atoms. There are a spread of Li–P bond distances ranging from 2.58–2.79 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six P1- atoms. There are a spread of Li–P bond distances ranging from 2.58–2.77 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent P1- atoms. There are one shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the second P1- site, P1- is bonded in a 8-coordinate geometry to six Li1+ and two equivalent P1- atoms.
DOI: 10.17188/1313359
title: Materials Data on LaAl3 by Materials Project

description: LaAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. La is bonded to twelve equivalent Al atoms to form a mixture of distorted face and corner-sharing LaAl12 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.34 Å) La–Al bond lengths. Al is bonded in a 10-coordinate geometry to four equivalent La and six equivalent Al atoms. There are two shorter (2.76 Å) and four longer (2.83 Å) Al–Al bond lengths.
DOI: 10.17188/1313360
title: Materials Data on Yb(MnAs)2 by Materials Project

description: YbMn2As2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent As3- atoms to form YbAs6 octahedra that share corners with twelve equivalent MnAs4 tetrahedra, edges with six equivalent YbAs6 octahedra, and edges with six equivalent MnAs4 tetrahedra. All Yb–As bond lengths are 2.96 Å. Mn2+ is bonded to four equivalent As3- atoms to form MnAs4 tetrahedra that share corners with six equivalent YbAs6 octahedra, corners with six equivalent MnAs4 tetrahedra, edges with three equivalent YbAs6 octahedra, and edges with three equivalent MnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are one shorter (2.41 Å) and three longer (2.44 Å) Mn–As bond lengths. As3- is bonded to three equivalent Yb2+ and four equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing AsYb3Mn4 pentagonal bipyramids.
DOI: 10.17188/1313361
title: Materials Data on NbInO4 by Materials Project

description: InNbO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with eight equivalent InO6 octahedra and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Nb–O bond distances ranging from 1.91–2.19 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with eight equivalent NbO6 octahedra and edges with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of In–O bond distances ranging from 2.14–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Nb5+ and one In3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent In3+ atoms.
DOI: 10.17188/1313362
title: Materials Data on La(BIr)4 by Materials Project

description: La(IrB)4 is alpha Pu-derived structured and crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to eight equivalent Ir and twelve equivalent B atoms. There are four shorter (3.19 Å) and four longer (3.29 Å) La–Ir bond lengths. There are a spread of La–B bond distances ranging from 2.94–3.47 Å. Ir is bonded in a 4-coordinate geometry to two equivalent La and four equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.11–2.17 Å. B is bonded in a 6-coordinate geometry to three equivalent La, four equivalent Ir, and one B atom. The B–B bond length is 1.88 Å.
DOI: 10.17188/1313363
title: Materials Data on S by Materials Project

description: S is alpha-like structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of four octasulfur molecules. there are four inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. Both S–S bond lengths are 2.06 Å. In the second S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the fourth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å.
DOI: 10.17188/1313364
title: Materials Data on B2Mo by Materials Project

description: MoB2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Mo6+ is bonded to twelve equivalent B3- atoms to form a mixture of edge and face-sharing MoB12 cuboctahedra. All Mo–B bond lengths are 2.42 Å. B3- is bonded in a 3-coordinate geometry to six equivalent Mo6+ and three equivalent B3- atoms. All B–B bond lengths are 1.75 Å.
DOI: 10.17188/1313365
title: Materials Data on Cu2GeO4 by Materials Project

description: Cu2GeO4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Ge4+ atom.
DOI: 10.17188/1313366
title: Materials Data on Hf3Si3Ni2 by Materials Project

description: Hf3Ni2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to four equivalent Ni and five Si atoms. All Hf–Ni bond lengths are 2.96 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.91 Å. In the second Hf site, Hf is bonded in a 2-coordinate geometry to four equivalent Ni and six Si atoms. There are a spread of Hf–Ni bond distances ranging from 2.84–3.04 Å. There are a spread of Hf–Si bond distances ranging from 2.71–2.84 Å. Ni is bonded in a 10-coordinate geometry to six Hf and four Si atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.40 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Hf and two equivalent Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Hf, three equivalent Ni, and one Si atom. The Si–Si bond length is 2.44 Å.
DOI: 10.17188/1313367
title: Materials Data on Li2UO4 by Materials Project

description: Li2UO4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Li–O bond distances ranging from 1.92–2.01 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent UO6 octahedra, corners with two equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent UO6 octahedra, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Li–O bond distances ranging from 2.08–2.32 Å. U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent UO6 octahedra, corners with four equivalent LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of U–O bond distances ranging from 1.94–2.20 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one U6+ atom to form corner-sharing OLi3U tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one U6+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent U6+ atoms.
DOI: 10.17188/1313368
title: Materials Data on Li2CN2 by Materials Project

description: Li2CN2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent N3- atoms to form a mixture of distorted edge and corner-sharing LiN4 tetrahedra. All Li–N bond lengths are 2.09 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one C4+ atom.
DOI: 10.17188/1313369
title: Materials Data on La3Ir3O11 by Materials Project

description: La3Ir3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.40 Å) and six longer (2.58 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.85 Å. Ir+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing IrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.00 Å) and two longer (2.04 Å) Ir–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one OLa4 tetrahedra, corners with nine equivalent OLa2Ir2 trigonal pyramids, edges with three equivalent OLa4 tetrahedra, and edges with three equivalent OLa2Ir2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent La3+ and two equivalent Ir+4.33+ atoms. In the third O2- site, O2- is bonded to two La3+ and two equivalent Ir+4.33+ atoms to form distorted OLa2Ir2 trigonal pyramids that share corners with three equivalent OLa4 tetrahedra, corners with nine equivalent OLa2Ir2 trigonal pyramids, an edgeedge with one OLa4 tetrahedra, and edges with two equivalent OLa2Ir2 trigonal pyramids.
DOI: 10.17188/1313370
title: Materials Data on LiTiS2 by Materials Project

description: LiTiS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with six equivalent LiS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–S bond lengths are 2.58 Å. Ti3+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent LiS6 octahedra, edges with six equivalent TiS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Ti–S bond lengths are 2.47 Å. S2- is bonded to three equivalent Li1+ and three equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing SLi3Ti3 pentagonal pyramids.
DOI: 10.17188/1313371
title: Materials Data on LiAlGe by Materials Project

description: LiAlGe is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to four equivalent Al and four equivalent Ge atoms. All Li–Al bond lengths are 2.55 Å. All Li–Ge bond lengths are 2.55 Å. Al is bonded to four equivalent Li and six equivalent Ge atoms to form distorted AlLi4Ge6 tetrahedra that share corners with four equivalent GeLi4Al6 tetrahedra, corners with six equivalent AlLi4Ge6 tetrahedra, edges with six equivalent GeLi4Al6 tetrahedra, and faces with twelve equivalent AlLi4Ge6 tetrahedra. All Al–Ge bond lengths are 2.94 Å. Ge is bonded to four equivalent Li and six equivalent Al atoms to form distorted GeLi4Al6 tetrahedra that share corners with four equivalent AlLi4Ge6 tetrahedra, corners with six equivalent GeLi4Al6 tetrahedra, edges with six equivalent AlLi4Ge6 tetrahedra, and faces with twelve equivalent GeLi4Al6 tetrahedra.