cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663121
title: Materials Data on Ce2Fe(SeO)2 by Materials Project

description: Ce2O2FeSe2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.20 Å) and two longer (3.43 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.32–2.41 Å. In the second Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are two shorter (3.19 Å) and two longer (3.38 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.36–2.45 Å. In the third Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Ce–Se bond distances ranging from 3.15–3.25 Å. There are one shorter (2.33 Å) and two longer (2.37 Å) Ce–O bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Ce–Se bond distances ranging from 3.07–3.33 Å. There are one shorter (2.34 Å) and two longer (2.36 Å) Ce–O bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are two shorter (2.87 Å) and two longer (2.88 Å) Fe–Se bond lengths. Both Fe–O bond lengths are 1.99 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form distorted corner-sharing FeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.55–2.63 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to six Ce3+ and one Fe2+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ce3+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Ce3+ and four Fe2+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Ce3+ and three Fe2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to three Ce3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCe3Fe tetrahedra. In the fourth O2- site, O2- is bonded to three Ce3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OCe3Fe tetrahedra.
DOI: 10.17188/1663122
title: Materials Data on GdAgSe2 by Materials Project

description: GdAgSe2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Gd3+ is bonded to six equivalent Se2- atoms to form GdSe6 octahedra that share corners with twelve equivalent AgSe6 octahedra, edges with six equivalent GdSe6 octahedra, and faces with two equivalent AgSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Gd–Se bond lengths are 2.91 Å. Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with twelve equivalent GdSe6 octahedra, edges with six equivalent AgSe6 octahedra, and faces with two equivalent GdSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ag–Se bond lengths are 2.92 Å. Se2- is bonded in a 6-coordinate geometry to three equivalent Gd3+ and three equivalent Ag1+ atoms.
DOI: 10.17188/1663123
title: Materials Data on Li3Mg by Materials Project

description: Li3Mg is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to eight equivalent Li and four equivalent Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with four equivalent LiLi8Mg4 cuboctahedra, corners with eight equivalent MgLi12 cuboctahedra, edges with twenty-four LiLi8Mg4 cuboctahedra, faces with six equivalent MgLi12 cuboctahedra, and faces with twelve LiLi8Mg4 cuboctahedra. All Li–Li bond lengths are 3.09 Å. All Li–Mg bond lengths are 3.00 Å. In the second Li site, Li is bonded to eight Li and four equivalent Mg atoms to form LiLi8Mg4 cuboctahedra that share corners with twelve equivalent LiLi8Mg4 cuboctahedra, edges with eight equivalent MgLi12 cuboctahedra, edges with sixteen LiLi8Mg4 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra. All Li–Li bond lengths are 3.00 Å. All Li–Mg bond lengths are 3.09 Å. Mg is bonded to twelve Li atoms to form MgLi12 cuboctahedra that share corners with four equivalent MgLi12 cuboctahedra, corners with eight equivalent LiLi8Mg4 cuboctahedra, edges with eight equivalent MgLi12 cuboctahedra, edges with sixteen equivalent LiLi8Mg4 cuboctahedra, faces with four equivalent MgLi12 cuboctahedra, and faces with fourteen LiLi8Mg4 cuboctahedra.
DOI: 10.17188/1663124
title: Materials Data on CrO by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1663125
title: Materials Data on CoP(H4O3)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1663126
title: Materials Data on CrN3O8 by Materials Project

description: (CrO8)2(N2)3 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of twelve ammonia molecules and four CrO8 clusters. In each CrO8 cluster, Cr3+ is bonded in a hexagonal bipyramidal geometry to eight O2- atoms. There are a spread of Cr–O bond distances ranging from 1.97–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.33 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.33 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.33 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. The O–O bond length is 1.33 Å. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr3+ and one O2- atom.
DOI: 10.17188/1663127
title: Materials Data on Ni3(BiS)2 by Materials Project

description: Ni3Bi2S2 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Ni3Bi2S2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a linear geometry to four Bi and two S atoms. There are two shorter (2.88 Å) and two longer (2.90 Å) Ni–Bi bond lengths. There are one shorter (2.17 Å) and one longer (2.21 Å) Ni–S bond lengths. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to three Bi and two equivalent S atoms. There are one shorter (2.57 Å) and two longer (2.73 Å) Ni–Bi bond lengths. Both Ni–S bond lengths are 2.17 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to five Ni atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Ni atoms. There are two inequivalent S sites. In the first S site, S is bonded in a 4-coordinate geometry to four Ni atoms. In the second S site, S is bonded in a distorted L-shaped geometry to two equivalent Ni atoms.
DOI: 10.17188/1663128
title: Materials Data on TaZn2N3 by Materials Project

description: TaZn2N3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent TaN4 tetrahedra and corners with ten equivalent ZnN4 tetrahedra. There is two shorter (1.93 Å) and two longer (2.00 Å) Ta–N bond length. Zn2+ is bonded to four N3- atoms to form ZnN4 tetrahedra that share corners with five equivalent TaN4 tetrahedra and corners with seven equivalent ZnN4 tetrahedra. There are a spread of Zn–N bond distances ranging from 2.04–2.16 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Ta5+ and two equivalent Zn2+ atoms to form corner-sharing NTa2Zn2 tetrahedra. In the second N3- site, N3- is bonded to one Ta5+ and three equivalent Zn2+ atoms to form corner-sharing NTaZn3 tetrahedra.
DOI: 10.17188/1663129
title: Materials Data on SrCu2PbS4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1663132
title: Materials Data on Bi3(TeCl5)2 by Materials Project

description: Bi3TeCl10Te crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two tellurium molecules and one Bi3TeCl10 sheet oriented in the (0, 0, 1) direction. In the Bi3TeCl10 sheet, there are three inequivalent Bi+2.67+ sites. In the first Bi+2.67+ site, Bi+2.67+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.53–3.10 Å. In the second Bi+2.67+ site, Bi+2.67+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.49–3.25 Å. In the third Bi+2.67+ site, Bi+2.67+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.11 Å. Te1+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.14 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Bi+2.67+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Bi+2.67+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Bi+2.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Bi+2.67+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.67+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.67+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Bi+2.67+ and one Te1+ atom.
DOI: 10.17188/1663134
title: Materials Data on AlCr(WO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1663135
title: Materials Data on Y2Ti12(CuO4)9 by Materials Project

description: Y2Ti12(CuO4)9 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Y3+ is bonded to twelve O2- atoms to form YO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of Y–O bond distances ranging from 2.55–2.58 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent YO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–40°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and a faceface with one YO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent YO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–40°. There is three shorter (1.94 Å) and three longer (2.01 Å) Ti–O bond length. In the fourth Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 41°. All Ti–O bond lengths are 1.97 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Cu–O bond lengths are 1.96 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Cu2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two Ti4+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two Ti4+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two Ti4+, and one Cu2+ atom.
DOI: 10.17188/1663136
title: Materials Data on Li2FeCu(PO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1663137
title: Materials Data on BC24Br(NF2)6 by Materials Project

description: (C)6BC6N6Br(CF)12 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of forty-eight fluoromethane molecules, twenty-four methane molecules, and four BC6N6Br clusters. In each BC6N6Br cluster, B3+ is bonded in a tetrahedral geometry to three N3- and one Br1- atom. There is one shorter (1.48 Å) and two longer (1.49 Å) B–N bond length. The B–Br bond length is 2.06 Å. There are six inequivalent C+1.17+ sites. In the first C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. In the second C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. In the third C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. In the fourth C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.38 Å) C–N bond length. In the fifth C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.37 Å) C–N bond length. In the sixth C+1.17+ site, C+1.17+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.38 Å) C–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C+1.17+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C+1.17+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C+1.17+ atoms. In the fourth N3- site, N3- is bonded in a bent 120 degrees geometry to two C+1.17+ atoms. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C+1.17+ atoms. In the sixth N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C+1.17+ atoms. Br1- is bonded in a single-bond geometry to one B3+ atom.
DOI: 10.17188/1663138
title: Materials Data on Li32Mn3Cr13O48 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1663140
title: Materials Data on GaN by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1663141
title: Materials Data on Sr2Si3Ni by Materials Project

description: Sr2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sr is bonded to three equivalent Ni and nine Si atoms to form a mixture of face and edge-sharing SrSi9Ni3 cuboctahedra. All Sr–Ni bond lengths are 3.25 Å. There are three shorter (3.25 Å) and six longer (3.39 Å) Sr–Si bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Si atoms. All Ni–Si bond lengths are 2.36 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Si atoms. All Si–Si bond lengths are 2.36 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent Si atoms.
DOI: 10.17188/1663142
title: Materials Data on Pr2Co7 by Materials Project

description: Pr2Co7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Pr–Co bond distances ranging from 2.94–3.20 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.93–3.26 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. There are three shorter (2.45 Å) and three longer (2.47 Å) Co–Co bond lengths. In the second Co site, Co is bonded to five Pr and seven Co atoms to form a mixture of distorted edge, face, and corner-sharing CoPr5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.43–2.61 Å. In the third Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of edge, face, and corner-sharing CoPr4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.48–2.55 Å. In the fourth Co site, Co is bonded to six equivalent Pr and six equivalent Co atoms to form CoPr6Co6 cuboctahedra that share corners with twelve equivalent CoPr5Co7 cuboctahedra, edges with six equivalent CoPr6Co6 cuboctahedra, and faces with eighteen equivalent CoPr5Co7 cuboctahedra. In the fifth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms.
DOI: 10.17188/1663385
title: Materials Data on Er2Si5Ni3 by Materials Project

description: Er2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Er3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Er–Si bond distances ranging from 2.85–3.12 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.35 Å) and two longer (2.61 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.26–2.32 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent Ni2+ atoms. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Er3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.46 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Er3+, three Ni2+, and two equivalent Si+2.40- atoms.
DOI: 10.17188/1663386
title: Materials Data on La4CdPd by Materials Project

description: La4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All La–Pd bond lengths are 3.00 Å. All La–Cd bond lengths are 3.63 Å. In the second La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both La–Pd bond lengths are 3.00 Å. Both La–Cd bond lengths are 3.68 Å. In the third La site, La is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both La–Pd bond lengths are 3.71 Å. Both La–Cd bond lengths are 3.48 Å. Pd is bonded in a 6-coordinate geometry to nine La atoms. Cd is bonded to nine La and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.29 Å.
DOI: 10.17188/1663387
title: Materials Data on LiLaTi2O6 by Materials Project

description: LiLaTi2O6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to twelve equivalent O2- atoms to form LiO12 cuboctahedra that share corners with twelve equivalent LiO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All Li–O bond lengths are 2.75 Å. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LiO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. All La–O bond lengths are 2.75 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra, faces with four equivalent LiO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.95 Å. O2- is bonded in a distorted linear geometry to two equivalent Li1+, two equivalent La3+, and two equivalent Ti4+ atoms.