cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752391
title: Materials Data on NaAl6Fe3Si6B3O30F 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: 10.17188/1752392
title: Materials Data on K2CeI5 by Materials Project

description: K2CeI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.62–3.89 Å. Ce3+ is bonded to seven I1- atoms to form distorted edge-sharing CeI7 pentagonal bipyramids. There are a spread of Ce–I bond distances ranging from 3.20–3.29 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ce3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ce3+ atoms. In the third I1- site, I1- is bonded to four equivalent K1+ and one Ce3+ atom to form a mixture of distorted edge, face, and corner-sharing IK4Ce trigonal bipyramids. In the fourth I1- site, I1- is bonded to four equivalent K1+ and one Ce3+ atom to form a mixture of distorted edge, face, and corner-sharing IK4Ce trigonal bipyramids.
DOI: 10.17188/1752393
title: Materials Data on Eu2Cu(GeO3)4 by Materials Project

description: Eu2Cu(GeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Eu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.34–2.76 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.93 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.74–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Eu3+, one Cu2+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Eu3+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu3+ and one Ge4+ atom.
DOI: 10.17188/1752395
title: Materials Data on Mg4GeN4 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: 10.17188/1752396
title: Materials Data on CsK2IrF6 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: 10.17188/1752397
title: Materials Data on ZnFe(SO8)2 by Materials Project

description: FeZn(SO7)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four oxygen molecules and two FeZn(SO7)2 ribbons oriented in the (1, 0, 0) direction. In each FeZn(SO7)2 ribbon, there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four SO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Fe–O bond distances ranging from 1.80–1.99 Å. Zn is bonded in a trigonal planar geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.86–2.02 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of S–O bond distances ranging from 1.44–1.53 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the seventh O site, O is bonded in a single-bond geometry to one S atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one S atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Fe atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zn and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one Zn atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1752398
title: Materials Data on CdTeMoO6 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: 10.17188/1752399
title: Materials Data on Eu2As2O5 by Materials Project

description: Eu2As2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.69 Å. In the second Eu3+ site, Eu3+ is bonded to twelve O2- atoms to form EuO12 cuboctahedra that share corners with four equivalent EuO12 cuboctahedra, faces with four equivalent EuO12 cuboctahedra, and faces with eight equivalent AsO5 square pyramids. There are eight shorter (2.85 Å) and four longer (2.96 Å) Eu–O bond lengths. As2+ is bonded to five O2- atoms to form AsO5 square pyramids that share corners with five equivalent AsO5 square pyramids and faces with four equivalent EuO12 cuboctahedra. There are one shorter (1.93 Å) and four longer (2.09 Å) As–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Eu3+ and two equivalent As2+ atoms to form a mixture of distorted edge, face, and corner-sharing OEu4As2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Eu3+ and two equivalent As2+ atoms.
DOI: 10.17188/1752400
title: Materials Data on UFeAs2 by Materials Project

description: UFeAs2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to eight As3- atoms. There are four shorter (2.92 Å) and four longer (3.01 Å) U–As bond lengths. Fe3+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.41 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U3+ and four equivalent As3- atoms. All As–As bond lengths are 2.81 Å. In the second As3- site, As3- is bonded in a 8-coordinate geometry to four equivalent U3+ and four equivalent Fe3+ atoms.
DOI: 10.17188/1752401
title: Materials Data on Mn3Ag2(P2O7)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: 10.17188/1752402
title: Materials Data on Ho12Al7Si by Materials Project

description: Ho12Al7Si crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to six Al atoms. There are a spread of Ho–Al bond distances ranging from 2.96–3.70 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to five Al and one Si atom. There are a spread of Ho–Al bond distances ranging from 3.02–3.31 Å. The Ho–Si bond length is 3.00 Å. In the third Ho site, Ho is bonded in a 5-coordinate geometry to five Al atoms. There are a spread of Ho–Al bond distances ranging from 3.09–3.48 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Ho atoms. In the second Al site, Al is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. In the third Al site, Al is bonded in a 10-coordinate geometry to nine Ho and one Al atom. The Al–Al bond length is 2.75 Å. Si is bonded in a 8-coordinate geometry to eight equivalent Ho atoms.
DOI: 10.17188/1752403
title: Materials Data on Tb3Zn by Materials Project

description: Tb3Zn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded to eight equivalent Tb and four equivalent Zn atoms to form distorted TbTb8Zn4 cuboctahedra that share corners with twelve equivalent TbTb8Zn4 cuboctahedra, edges with eight equivalent ZnTb12 cuboctahedra, edges with sixteen equivalent TbTb8Zn4 cuboctahedra, faces with four equivalent ZnTb12 cuboctahedra, and faces with fourteen equivalent TbTb8Zn4 cuboctahedra. All Tb–Tb bond lengths are 3.36 Å. All Tb–Zn bond lengths are 3.36 Å. Zn is bonded to twelve equivalent Tb atoms to form ZnTb12 cuboctahedra that share corners with twelve equivalent ZnTb12 cuboctahedra, edges with twenty-four equivalent TbTb8Zn4 cuboctahedra, faces with six equivalent ZnTb12 cuboctahedra, and faces with twelve equivalent TbTb8Zn4 cuboctahedra.
DOI: 10.17188/1752404
title: Materials Data on Cs2TlAsI6 by Materials Project

description: Cs2TlAsI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent TlI6 octahedra, and faces with four equivalent AsI6 octahedra. All Cs–I bond lengths are 4.40 Å. Tl1+ is bonded to six equivalent I1- atoms to form TlI6 octahedra that share corners with six equivalent AsI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–I bond lengths are 3.32 Å. As3+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent TlI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.89 Å. I1- is bonded to four equivalent Cs1+, one Tl1+, and one As3+ atom to form a mixture of distorted corner, edge, and face-sharing ICs4TlAs octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1752405
title: Materials Data on K2TiN2 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: 10.17188/1752406
title: Materials Data on EuBeO3 by Materials Project

description: BeEuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded to six equivalent O atoms to form BeO6 octahedra that share corners with six equivalent BeO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Be–O bond lengths are 1.82 Å. Eu is bonded to twelve equivalent O atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent BeO6 octahedra. All Eu–O bond lengths are 2.58 Å. O is bonded in a distorted linear geometry to two equivalent Be and four equivalent Eu atoms.
DOI: 10.17188/1752408
title: Materials Data on Si2N3 by Materials Project

description: Si2N3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Si4+ is bonded to four N+2.67- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.76 Å. There are two inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms. In the second N+2.67- site, N+2.67- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1752409
title: Materials Data on Ho2N3 by Materials Project

description: Ho2N3 is Corundum-like structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six equivalent N2- atoms to form a mixture of distorted edge and corner-sharing HoN6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ho–N bond distances ranging from 2.32–2.38 Å. In the second Ho3+ site, Ho3+ is bonded to six equivalent N2- atoms to form a mixture of distorted edge and corner-sharing HoN6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Ho–N bond lengths are 2.34 Å. N2- is bonded to four Ho3+ atoms to form a mixture of distorted edge and corner-sharing NHo4 tetrahedra.
DOI: 10.17188/1752410
title: Materials Data on CsLu(MoO4)2 by Materials Project

description: CsLu(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.89–3.38 Å. Lu3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.27–2.76 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.36 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, two equivalent Lu3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Lu3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Lu3+, and one Mo6+ atom.
DOI: 10.17188/1752411
title: Materials Data on Ti3VS6 by Materials Project

description: Ti3VS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent VS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–S bond lengths are 2.45 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with three equivalent VS6 octahedra, edges with six TiS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.45 Å) and three longer (2.47 Å) Ti–S bond lengths. V2+ is bonded to six equivalent S2- atoms to form VS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All V–S bond lengths are 2.42 Å. S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one V2+ atom.
DOI: 10.17188/1752412
title: Materials Data on TiBe4Nb by Materials Project

description: Be4TiNb crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be is bonded to six equivalent Be, three equivalent Ti, and three equivalent Nb atoms to form a mixture of edge, corner, and face-sharing BeTi3Be6Nb3 cuboctahedra. All Be–Be bond lengths are 2.29 Å. All Be–Ti bond lengths are 2.68 Å. All Be–Nb bond lengths are 2.68 Å. Ti is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Nb atoms. All Ti–Nb bond lengths are 2.80 Å. Nb is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Ti atoms.
DOI: 10.17188/1752413
title: Materials Data on Li6Mg(Ni6O13)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: 10.17188/1752414
title: Materials Data on CeUSi4 by Materials Project

description: UCeSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. U5+ is bonded to twelve Si2- atoms to form USi12 cuboctahedra that share edges with four equivalent USi12 cuboctahedra, edges with eight equivalent CeSi12 cuboctahedra, faces with four equivalent USi12 cuboctahedra, and faces with four equivalent CeSi12 cuboctahedra. There are eight shorter (3.05 Å) and four longer (3.08 Å) U–Si bond lengths. Ce3+ is bonded to twelve Si2- atoms to form CeSi12 cuboctahedra that share edges with four equivalent CeSi12 cuboctahedra, edges with eight equivalent USi12 cuboctahedra, faces with four equivalent USi12 cuboctahedra, and faces with four equivalent CeSi12 cuboctahedra. There are eight shorter (3.07 Å) and four longer (3.12 Å) Ce–Si bond lengths. There are two inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to two equivalent U5+, four equivalent Ce3+, and three Si2- atoms. There are two shorter (2.32 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to four equivalent U5+, two equivalent Ce3+, and three Si2- atoms. The Si–Si bond length is 2.31 Å.
DOI: 10.17188/1752415
title: Materials Data on UBr by Materials Project

description: BrU is alpha-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to six equivalent Br atoms. All U–Br bond lengths are 3.07 Å. Br is bonded in a 6-coordinate geometry to six equivalent U atoms.
DOI: 10.17188/1752416
title: Materials Data on Li3MnCo3O8 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: 10.17188/1752417
title: Materials Data on Dy3Lu by Materials Project

description: LuDy3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Dy atoms to form LuDy12 cuboctahedra that share corners with four equivalent LuDy12 cuboctahedra, corners with eight equivalent DyDy8Lu4 cuboctahedra, edges with eight equivalent LuDy12 cuboctahedra, edges with sixteen equivalent DyDy8Lu4 cuboctahedra, faces with four equivalent LuDy12 cuboctahedra, and faces with fourteen DyDy8Lu4 cuboctahedra. All Lu–Dy bond lengths are 3.52 Å. There are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Lu and eight Dy atoms to form DyDy8Lu4 cuboctahedra that share corners with twelve equivalent DyDy8Lu4 cuboctahedra, edges with eight equivalent LuDy12 cuboctahedra, edges with sixteen DyDy8Lu4 cuboctahedra, faces with four equivalent LuDy12 cuboctahedra, and faces with fourteen DyDy8Lu4 cuboctahedra. All Dy–Dy bond lengths are 3.52 Å. In the second Dy site, Dy is bonded to four equivalent Lu and eight equivalent Dy atoms to form DyDy8Lu4 cuboctahedra that share corners with four equivalent DyDy8Lu4 cuboctahedra, corners with eight equivalent LuDy12 cuboctahedra, edges with twenty-four DyDy8Lu4 cuboctahedra, faces with six equivalent LuDy12 cuboctahedra, and faces with twelve DyDy8Lu4 cuboctahedra.
DOI: 10.17188/1752418
title: Materials Data on Li5GeAs3 by Materials Project

description: Li5GeAs3 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.62–2.66 Å. In the second Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, edges with two equivalent GeAs4 tetrahedra, and edges with four LiAs4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.64 Å) Li–As bond lengths. In the third Li1+ site, Li1+ is bonded to four As3- atoms to form LiAs4 tetrahedra that share corners with three equivalent GeAs4 tetrahedra, corners with thirteen LiAs4 tetrahedra, an edgeedge with one GeAs4 tetrahedra, and edges with five LiAs4 tetrahedra. There are a spread of Li–As bond distances ranging from 2.59–2.76 Å. Ge4+ is bonded to four As3- atoms to form GeAs4 tetrahedra that share corners with two equivalent GeAs4 tetrahedra, corners with fourteen LiAs4 tetrahedra, and edges with six LiAs4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.70 Å) Ge–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the second As3- site, As3- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Ge4+ atoms.