cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1197006
title: Materials Data on Pr3InSe6 by Materials Project

description: Pr3InSe6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven Se2- atoms to form distorted PrSe7 pentagonal bipyramids that share a cornercorner with one InSe6 octahedra, edges with two equivalent InSe6 octahedra, and edges with two equivalent PrSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Pr–Se bond distances ranging from 2.98–3.14 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.03–3.33 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.02–3.14 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with two equivalent PrSe7 pentagonal bipyramids and edges with two equivalent InSe6 octahedra. There are two shorter (2.61 Å) and four longer (2.92 Å) In–Se bond lengths. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share edges with two equivalent InSe6 octahedra and edges with four equivalent PrSe7 pentagonal bipyramids. There are two shorter (2.78 Å) and four longer (2.80 Å) In–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Pr3+ and two equivalent In3+ atoms to form distorted SePr3In2 trigonal bipyramids that share corners with two equivalent SePr4In square pyramids, corners with five SePr3In2 trigonal bipyramids, an edgeedge with one SePr4In square pyramid, and edges with three equivalent SePr3In2 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the third Se2- site, Se2- is bonded to three Pr3+ and two equivalent In3+ atoms to form distorted SePr3In2 trigonal bipyramids that share corners with seven SePr3In2 trigonal bipyramids, edges with four equivalent SePr4In square pyramids, and an edgeedge with one SePr3In2 trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to four Pr3+ and one In3+ atom to form distorted SePr4In square pyramids that share a cornercorner with one SePr4In square pyramid, corners with two equivalent SePr3In2 trigonal bipyramids, edges with two equivalent SePr4In square pyramids, and edges with five SePr3In2 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one In3+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Pr3+ atoms.
DOI: 10.17188/1197007
title: Materials Data on Sc2Te by Materials Project

description: Sc2Te crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to two Te atoms. There are one shorter (2.98 Å) and one longer (3.16 Å) Sc–Te bond lengths. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded to five Te atoms to form a mixture of distorted corner and edge-sharing ScTe5 trigonal bipyramids. There are a spread of Sc–Te bond distances ranging from 2.94–2.98 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are one shorter (2.94 Å) and two longer (2.96 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded to five Te atoms to form a mixture of distorted corner and edge-sharing ScTe5 square pyramids. There are one shorter (2.87 Å) and four longer (2.93 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Sc–Te bond distances ranging from 2.97–3.32 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the third Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.
DOI: 10.17188/1197008
title: Materials Data on Na3InP2 by Materials Project

description: Na3InP2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four P3- atoms to form NaP4 tetrahedra that share corners with four NaP4 tetrahedra, corners with four InP4 tetrahedra, and edges with two InP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.83–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four P3- atoms. There are a spread of Na–P bond distances ranging from 2.94–3.24 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 3.09–3.41 Å. In the fourth Na1+ site, Na1+ is bonded to four P3- atoms to form NaP4 tetrahedra that share corners with two equivalent NaP4 tetrahedra, corners with six InP4 tetrahedra, an edgeedge with one NaP4 tetrahedra, and an edgeedge with one InP4 tetrahedra. There are a spread of Na–P bond distances ranging from 2.82–2.91 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.97–3.40 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Na–P bond distances ranging from 2.88–3.27 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with two equivalent InP4 tetrahedra, corners with six NaP4 tetrahedra, an edgeedge with one NaP4 tetrahedra, and an edgeedge with one InP4 tetrahedra. There are a spread of In–P bond distances ranging from 2.61–2.67 Å. In the second In3+ site, In3+ is bonded to four P3- atoms to form InP4 tetrahedra that share corners with four NaP4 tetrahedra, corners with four InP4 tetrahedra, and edges with two NaP4 tetrahedra. There are a spread of In–P bond distances ranging from 2.63–2.71 Å. There are four inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to six Na1+ and two equivalent In3+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent In3+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms. In the fourth P3- site, P3- is bonded in a 9-coordinate geometry to seven Na1+ and two In3+ atoms.
DOI: 10.17188/1197009
title: Materials Data on KCu4(AsO4)3 by Materials Project

description: KCu4(AsO4)3 is Esseneite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded to eight O2- atoms to form distorted KO8 hexagonal bipyramids that share corners with two equivalent AsO4 tetrahedra, edges with two equivalent KO8 hexagonal bipyramids, edges with four equivalent CuO6 octahedra, and edges with three AsO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.68–2.80 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six AsO4 tetrahedra, edges with two equivalent KO8 hexagonal bipyramids, and an edgeedge with one CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.57 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.94 Å) Cu–O bond length. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.59 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid, corners with four equivalent CuO6 octahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of As–O bond distances ranging from 1.72–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent CuO6 octahedra and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 56–61°. There is two shorter (1.71 Å) and two longer (1.79 Å) As–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent K1+, one Cu2+, and one As5+ atom to form a mixture of distorted corner and edge-sharing OK2CuAs trigonal pyramids. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cu2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, two Cu2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two Cu2+, and one As5+ atom.
DOI: 10.17188/1197010
title: Materials Data on EuSnF7 by Materials Project

description: EuSnF7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Eu–F bond distances ranging from 2.26–2.44 Å. Sn4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 1.99–2.01 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Eu3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Sn4+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Eu3+ and one Sn4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Eu3+ and one Sn4+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Sn4+ atom. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to one Eu3+ and one Sn4+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Sn4+ atom.
DOI: 10.17188/1197011
title: Materials Data on Tb(FeSn)6 by Materials Project

description: TbFe6Sn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb is bonded to twelve Fe and eight Sn atoms to form distorted TbFe12Sn8 hexagonal bipyramids that share corners with four equivalent TbFe12Sn8 hexagonal bipyramids, faces with twenty-four FeTb2Fe4Sn6 cuboctahedra, and faces with four equivalent TbFe12Sn8 hexagonal bipyramids. There are a spread of Tb–Fe bond distances ranging from 3.48–3.53 Å. There are a spread of Tb–Sn bond distances ranging from 3.03–3.18 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Sn atoms to form distorted FeTb2Fe4Sn6 cuboctahedra that share corners with fourteen FeTb2Fe4Sn6 cuboctahedra, edges with six FeTb2Fe4Sn6 cuboctahedra, faces with ten FeTb2Fe4Sn6 cuboctahedra, and faces with four equivalent TbFe12Sn8 hexagonal bipyramids. There are two shorter (2.71 Å) and two longer (2.72 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.72–2.83 Å. In the second Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Sn atoms to form distorted FeTb2Fe4Sn6 cuboctahedra that share corners with fourteen FeTb2Fe4Sn6 cuboctahedra, edges with seven FeTb2Fe4Sn6 cuboctahedra, faces with nine FeTb2Fe4Sn6 cuboctahedra, and faces with four equivalent TbFe12Sn8 hexagonal bipyramids. There are two shorter (2.71 Å) and two longer (2.72 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.71–2.82 Å. In the third Fe site, Fe is bonded to two equivalent Tb, four Fe, and six Sn atoms to form distorted FeTb2Fe4Sn6 cuboctahedra that share corners with fourteen FeTb2Fe4Sn6 cuboctahedra, edges with seven FeTb2Fe4Sn6 cuboctahedra, faces with nine FeTb2Fe4Sn6 cuboctahedra, and faces with four equivalent TbFe12Sn8 hexagonal bipyramids. There are a spread of Fe–Sn bond distances ranging from 2.71–2.83 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Tb and six Fe atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to one Tb and six Fe atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Tb, six Fe, and one Sn atom. The Sn–Sn bond length is 2.93 Å. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Tb and six Fe atoms. In the fifth Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms.
DOI: 10.17188/1197013
title: Materials Data on Sc(US2)3 by Materials Project

description: U3ScS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.77–2.95 Å. In the second U3+ site, U3+ is bonded to seven S2- atoms to form distorted US7 pentagonal bipyramids that share a cornercorner with one ScS6 octahedra, edges with two equivalent ScS6 octahedra, and edges with two equivalent US7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of U–S bond distances ranging from 2.68–2.87 Å. In the third U3+ site, U3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of U–S bond distances ranging from 2.77–3.14 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share edges with two equivalent ScS6 octahedra and edges with four equivalent US7 pentagonal bipyramids. There are two shorter (2.56 Å) and four longer (2.58 Å) Sc–S bond lengths. In the second Sc3+ site, Sc3+ is bonded to six S2- atoms to form ScS6 octahedra that share corners with two equivalent US7 pentagonal bipyramids and edges with two equivalent ScS6 octahedra. There are two shorter (2.45 Å) and four longer (2.59 Å) Sc–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three U3+ and one Sc3+ atom to form distorted SScU3 trigonal pyramids that share corners with two equivalent SScU4 square pyramids, corners with five SSc2U3 trigonal bipyramids, corners with three equivalent SScU3 trigonal pyramids, and a faceface with one SU5 trigonal bipyramid. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three U3+ and two equivalent Sc3+ atoms. In the third S2- site, S2- is bonded to three U3+ and two equivalent Sc3+ atoms to form distorted SSc2U3 trigonal bipyramids that share corners with five SSc2U3 trigonal bipyramids, corners with three equivalent SScU3 trigonal pyramids, edges with four equivalent SScU4 square pyramids, and edges with three SU5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to four U3+ and one Sc3+ atom to form distorted SScU4 square pyramids that share a cornercorner with one SScU4 square pyramid, corners with four equivalent SU5 trigonal bipyramids, corners with two equivalent SScU3 trigonal pyramids, edges with two equivalent SScU4 square pyramids, and edges with five SSc2U3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to five U3+ atoms to form distorted SU5 trigonal bipyramids that share corners with four equivalent SScU4 square pyramids, a cornercorner with one SSc2U3 trigonal bipyramid, corners with two equivalent SScU3 trigonal pyramids, an edgeedge with one SScU4 square pyramid, edges with four SSc2U3 trigonal bipyramids, and a faceface with one SScU3 trigonal pyramid. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five U3+ atoms.
DOI: 10.17188/1197014
title: Materials Data on Ta11(CoSe4)2 by Materials Project

description: Ta11Co2Se8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.50 Å. There are one shorter (2.56 Å) and two longer (2.75 Å) Ta–Se bond lengths. In the second Ta site, Ta is bonded in a 4-coordinate geometry to one Co and four Se atoms. The Ta–Co bond length is 2.87 Å. There are two shorter (2.64 Å) and two longer (2.68 Å) Ta–Se bond lengths. In the third Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.56 Å. There are one shorter (2.71 Å) and two longer (2.73 Å) Ta–Se bond lengths. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to one Co and four Se atoms. The Ta–Co bond length is 2.86 Å. There are a spread of Ta–Se bond distances ranging from 2.62–2.78 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to two equivalent Co and three Se atoms. Both Ta–Co bond lengths are 2.48 Å. There are one shorter (2.62 Å) and two longer (2.76 Å) Ta–Se bond lengths. In the sixth Ta site, Ta is bonded in a distorted square co-planar geometry to two equivalent Co and two equivalent Se atoms. Both Ta–Co bond lengths are 2.77 Å. Both Ta–Se bond lengths are 2.71 Å. Co is bonded in a 9-coordinate geometry to nine Ta atoms. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three Ta atoms. In the second Se site, Se is bonded to six Ta atoms to form distorted edge-sharing SeTa6 pentagonal pyramids. In the third Se site, Se is bonded in a 5-coordinate geometry to five Ta atoms. In the fourth Se site, Se is bonded in a 4-coordinate geometry to four Ta atoms.
DOI: 10.17188/1197015
title: Materials Data on Mg6Ni16As7 by Materials Project

description: Mg6Ni16As7 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to eight Ni and four equivalent As atoms. There are four shorter (2.75 Å) and four longer (2.86 Å) Mg–Ni bond lengths. All Mg–As bond lengths are 2.94 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Mg, six Ni, and four As atoms. There are three shorter (2.60 Å) and three longer (2.73 Å) Ni–Ni bond lengths. There are one shorter (2.36 Å) and three longer (2.55 Å) Ni–As bond lengths. In the second Ni site, Ni is bonded in a 6-coordinate geometry to three equivalent Mg, three equivalent Ni, and three equivalent As atoms. All Ni–As bond lengths are 2.36 Å. There are two inequivalent As sites. In the first As site, As is bonded to four equivalent Mg and eight Ni atoms to form a mixture of distorted face and corner-sharing AsMg4Ni8 cuboctahedra. In the second As site, As is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1197016
title: Materials Data on Sc2Fe3Si5 by Materials Project

description: Sc2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Sc3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 2.66–2.96 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted edge, face, and corner-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Si bond distances ranging from 2.31–2.35 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.28 Å) and two longer (2.58 Å) Fe–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Sc3+, four Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Sc3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.63 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four equivalent Fe2+, and one Si+2.40- atom. The Si–Si bond length is 2.59 Å.
DOI: 10.17188/1197017
title: Materials Data on Ga9Ni13 by Materials Project

description: Ni13Ga9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to five Ni and six Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.59–2.70 Å. There are a spread of Ni–Ga bond distances ranging from 2.38–2.53 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Ga atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.65 Å. There are a spread of Ni–Ga bond distances ranging from 2.39–2.63 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to six Ni and seven Ga atoms. The Ni–Ni bond length is 2.51 Å. There are a spread of Ni–Ga bond distances ranging from 2.47–2.96 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to six Ni and six Ga atoms. Both Ni–Ni bond lengths are 2.49 Å. There are a spread of Ni–Ga bond distances ranging from 2.44–2.54 Å. In the fifth Ni site, Ni is bonded to six Ni and six Ga atoms to form face-sharing NiGa6Ni6 cuboctahedra. There are four shorter (2.50 Å) and two longer (2.61 Å) Ni–Ga bond lengths. In the sixth Ni site, Ni is bonded to six Ni and six Ga atoms to form a mixture of face and corner-sharing NiGa6Ni6 cuboctahedra. There are a spread of Ni–Ga bond distances ranging from 2.52–2.60 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Ni atoms. In the second Ga site, Ga is bonded in a 7-coordinate geometry to eight Ni atoms. In the third Ga site, Ga is bonded in a 10-coordinate geometry to ten Ni atoms. In the fourth Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Ni atoms.
DOI: 10.17188/1197018
title: Materials Data on DyTe by Materials Project

description: DyTe is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded to six equivalent Te atoms to form a mixture of corner and edge-sharing DyTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Te bond lengths are 3.08 Å. Te is bonded to six equivalent Dy atoms to form a mixture of corner and edge-sharing TeDy6 octahedra. The corner-sharing octahedral tilt angles are 0°.