cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1315195
title: Materials Data on Lu3Si by Materials Project

description: Lu3Si is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to eight Lu and four equivalent Si atoms to form distorted LuLu8Si4 cuboctahedra that share corners with twelve equivalent LuLu8Si4 cuboctahedra, edges with eight equivalent LuLu8Si4 cuboctahedra, edges with eight equivalent SiLu12 cuboctahedra, faces with four equivalent SiLu12 cuboctahedra, and faces with ten equivalent LuLu8Si4 cuboctahedra. There are four shorter (3.10 Å) and four longer (3.31 Å) Lu–Lu bond lengths. All Lu–Si bond lengths are 3.31 Å. In the second Lu site, Lu is bonded in a square co-planar geometry to eight equivalent Lu and four equivalent Si atoms. All Lu–Si bond lengths are 3.10 Å. Si is bonded to twelve Lu atoms to form SiLu12 cuboctahedra that share corners with four equivalent SiLu12 cuboctahedra, edges with eight equivalent SiLu12 cuboctahedra, edges with sixteen equivalent LuLu8Si4 cuboctahedra, faces with four equivalent SiLu12 cuboctahedra, and faces with eight equivalent LuLu8Si4 cuboctahedra.
DOI: 10.17188/1315196
title: Materials Data on NdSc3 by Materials Project

description: NdSc3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to twelve Sc atoms to form NdSc12 cuboctahedra that share corners with six equivalent NdSc12 cuboctahedra, corners with twelve ScNd4Sc8 cuboctahedra, edges with eighteen ScNd4Sc8 cuboctahedra, faces with eight equivalent NdSc12 cuboctahedra, and faces with twelve ScNd4Sc8 cuboctahedra. There are six shorter (3.37 Å) and six longer (3.42 Å) Nd–Sc bond lengths. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Nd and eight Sc atoms to form distorted ScNd4Sc8 cuboctahedra that share corners with four equivalent NdSc12 cuboctahedra, corners with fourteen ScNd4Sc8 cuboctahedra, edges with six equivalent NdSc12 cuboctahedra, edges with twelve ScNd4Sc8 cuboctahedra, faces with four equivalent NdSc12 cuboctahedra, and faces with sixteen ScNd4Sc8 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.31–3.51 Å. In the second Sc site, Sc is bonded to four equivalent Nd and eight Sc atoms to form distorted ScNd4Sc8 cuboctahedra that share corners with four equivalent NdSc12 cuboctahedra, corners with fourteen ScNd4Sc8 cuboctahedra, edges with six equivalent NdSc12 cuboctahedra, edges with twelve ScNd4Sc8 cuboctahedra, faces with four equivalent NdSc12 cuboctahedra, and faces with sixteen ScNd4Sc8 cuboctahedra. There are a spread of Sc–Sc bond distances ranging from 3.31–3.51 Å. In the third Sc site, Sc is bonded to four equivalent Nd and eight Sc atoms to form distorted ScNd4Sc8 cuboctahedra that share corners with four equivalent NdSc12 cuboctahedra, corners with fourteen ScNd4Sc8 cuboctahedra, edges with six equivalent NdSc12 cuboctahedra, edges with twelve ScNd4Sc8 cuboctahedra, faces with four equivalent NdSc12 cuboctahedra, and faces with sixteen ScNd4Sc8 cuboctahedra. Both Sc–Sc bond lengths are 3.31 Å.
DOI: 10.17188/1315197
title: Materials Data on Lu3Sn by Materials Project

description: Lu3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to eight Lu and four equivalent Sn atoms to form distorted LuLu8Sn4 cuboctahedra that share corners with twelve equivalent LuLu8Sn4 cuboctahedra, edges with eight equivalent LuLu8Sn4 cuboctahedra, edges with eight equivalent SnLu12 cuboctahedra, faces with four equivalent SnLu12 cuboctahedra, and faces with ten equivalent LuLu8Sn4 cuboctahedra. There are four shorter (3.23 Å) and four longer (3.43 Å) Lu–Lu bond lengths. All Lu–Sn bond lengths are 3.43 Å. In the second Lu site, Lu is bonded in a square co-planar geometry to eight equivalent Lu and four equivalent Sn atoms. All Lu–Sn bond lengths are 3.23 Å. Sn is bonded to twelve Lu atoms to form SnLu12 cuboctahedra that share corners with four equivalent SnLu12 cuboctahedra, edges with eight equivalent SnLu12 cuboctahedra, edges with sixteen equivalent LuLu8Sn4 cuboctahedra, faces with four equivalent SnLu12 cuboctahedra, and faces with eight equivalent LuLu8Sn4 cuboctahedra.
DOI: 10.17188/1315198
title: Materials Data on Nd3Al by Materials Project

description: Nd3Al is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nd is bonded to eight equivalent Nd and four equivalent Al atoms to form distorted NdNd8Al4 cuboctahedra that share corners with twelve equivalent NdNd8Al4 cuboctahedra, edges with eight equivalent AlNd12 cuboctahedra, edges with sixteen equivalent NdNd8Al4 cuboctahedra, faces with four equivalent AlNd12 cuboctahedra, and faces with fourteen equivalent NdNd8Al4 cuboctahedra. All Nd–Nd bond lengths are 3.47 Å. All Nd–Al bond lengths are 3.47 Å. Al is bonded to twelve equivalent Nd atoms to form AlNd12 cuboctahedra that share corners with twelve equivalent AlNd12 cuboctahedra, edges with twenty-four equivalent NdNd8Al4 cuboctahedra, faces with six equivalent AlNd12 cuboctahedra, and faces with twelve equivalent NdNd8Al4 cuboctahedra.
DOI: 10.17188/1315199
title: Materials Data on Nd3Au by Materials Project

description: Nd3Au is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to four equivalent Au atoms to form a mixture of distorted edge and corner-sharing NdAu4 cuboctahedra. All Nd–Au bond lengths are 3.51 Å. In the second Nd site, Nd is bonded in a square co-planar geometry to four equivalent Au atoms. All Nd–Au bond lengths are 3.32 Å. Au is bonded to twelve Nd atoms to form a mixture of edge, face, and corner-sharing AuNd12 cuboctahedra.
DOI: 10.17188/1315200
title: Materials Data on NdAlPd by Materials Project

description: NdPdAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 5-coordinate geometry to five Pd atoms. All Nd–Pd bond lengths are 3.04 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Al atoms. All Pd–Al bond lengths are 2.70 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Al atoms. All Pd–Al bond lengths are 2.87 Å. Al is bonded in a 4-coordinate geometry to four Pd atoms.
DOI: 10.17188/1315201
title: Materials Data on K3Y by Materials Project

description: K3Y is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded to eight equivalent K and four equivalent Y atoms to form distorted KK8Y4 cuboctahedra that share corners with four equivalent YK12 cuboctahedra, corners with fourteen equivalent KK8Y4 cuboctahedra, edges with six equivalent YK12 cuboctahedra, edges with twelve equivalent KK8Y4 cuboctahedra, faces with four equivalent YK12 cuboctahedra, and faces with sixteen equivalent KK8Y4 cuboctahedra. There are a spread of K–K bond distances ranging from 4.15–4.43 Å. There are two shorter (4.28 Å) and two longer (4.29 Å) K–Y bond lengths. Y is bonded to twelve equivalent K atoms to form YK12 cuboctahedra that share corners with six equivalent YK12 cuboctahedra, corners with twelve equivalent KK8Y4 cuboctahedra, edges with eighteen equivalent KK8Y4 cuboctahedra, faces with eight equivalent YK12 cuboctahedra, and faces with twelve equivalent KK8Y4 cuboctahedra.
DOI: 10.17188/1315202
title: Materials Data on La3Sn4 by Materials Project

description: La3Sn4 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of La–Sn bond distances ranging from 3.35–3.46 Å. In the second La site, La is bonded in a 5-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.24–3.59 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.18 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six La and three Sn atoms. The Sn–Sn bond length is 2.96 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven La and two equivalent Sn atoms.
DOI: 10.17188/1315203
title: Materials Data on Nd(NiSb)2 by Materials Project

description: Nd(NiSb)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.37 Å) and four longer (3.46 Å) Nd–Sb bond lengths. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded in a 5-coordinate geometry to five Sb3- atoms. There are one shorter (2.51 Å) and four longer (2.57 Å) Ni–Sb bond lengths. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four equivalent Sb3- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.57 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent Nd3+ and five Ni+1.50+ atoms. In the second Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four equivalent Ni+1.50+ atoms.
DOI: 10.17188/1315204
title: Materials Data on HoB4W by Materials Project

description: HoWB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Ho–B bond distances ranging from 2.67–2.83 Å. W3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of W–B bond distances ranging from 2.36–2.40 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent W3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.79–1.88 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent W3+, and three B+1.50- atoms. The B–B bond length is 1.86 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent W3+, and three B+1.50- atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Ho3+, four equivalent W3+, and three B+1.50- atoms. The B–B bond length is 1.77 Å.
DOI: 10.17188/1315205
title: Materials Data on Ho3(In2Co)2 by Materials Project

description: Ho3(CoIn2)2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Ho is bonded in a 10-coordinate geometry to three Co and seven In atoms. There are two shorter (2.73 Å) and one longer (3.08 Å) Ho–Co bond lengths. There are a spread of Ho–In bond distances ranging from 3.04–3.47 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six equivalent Ho and three equivalent In atoms. All Co–In bond lengths are 3.21 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three equivalent Ho and six equivalent In atoms. All Co–In bond lengths are 2.83 Å. There are two inequivalent In sites. In the first In site, In is bonded in a trigonal planar geometry to three equivalent Ho and six equivalent In atoms. All In–In bond lengths are 3.30 Å. In the second In site, In is bonded in a 11-coordinate geometry to six equivalent Ho, three Co, and two equivalent In atoms.
DOI: 10.17188/1315206
title: Materials Data on Rb2NbAgSe4 by Materials Project

description: Rb2NbAgSe4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded to eight equivalent Se2- atoms to form distorted RbSe8 hexagonal bipyramids that share corners with four equivalent RbSe8 hexagonal bipyramids, corners with two equivalent NbSe4 tetrahedra, corners with four equivalent AgSe4 tetrahedra, edges with six equivalent RbSe8 hexagonal bipyramids, edges with two equivalent AgSe4 tetrahedra, edges with three equivalent NbSe4 tetrahedra, and faces with two equivalent RbSe8 hexagonal bipyramids. There are a spread of Rb–Se bond distances ranging from 3.61–3.92 Å. Nb5+ is bonded to four equivalent Se2- atoms to form NbSe4 tetrahedra that share corners with four equivalent RbSe8 hexagonal bipyramids, edges with six equivalent RbSe8 hexagonal bipyramids, and edges with two equivalent AgSe4 tetrahedra. All Nb–Se bond lengths are 2.44 Å. Ag1+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with eight equivalent RbSe8 hexagonal bipyramids, edges with four equivalent RbSe8 hexagonal bipyramids, and edges with two equivalent NbSe4 tetrahedra. All Ag–Se bond lengths are 2.67 Å. Se2- is bonded in a 1-coordinate geometry to four equivalent Rb1+, one Nb5+, and one Ag1+ atom.
DOI: 10.17188/1315208
title: Materials Data on NaZnAs(H2O3)2 by Materials Project

description: NaZnAs(H2O3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two equivalent H1+ and six O2- atoms to form NaH2O6 hexagonal bipyramids that share corners with four equivalent NaO6 octahedra, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–56°. Both Na–H bond lengths are 2.26 Å. There are a spread of Na–O bond distances ranging from 2.32–2.60 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent NaH2O6 hexagonal bipyramids, corners with two equivalent ZnO4 tetrahedra, and corners with two equivalent AsO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.54 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one NaH2O6 hexagonal bipyramid, a cornercorner with one NaO6 octahedra, and corners with four equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Zn–O bond distances ranging from 1.96–2.04 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaH2O6 hexagonal bipyramid, a cornercorner with one NaO6 octahedra, and corners with four equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one As5+ atom.
DOI: 10.17188/1315209
title: Materials Data on NaF3 by Materials Project

description: NaF3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded in a distorted square co-planar geometry to twelve F atoms. There are four shorter (2.31 Å) and eight longer (2.78 Å) Na–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a 4-coordinate geometry to four equivalent Na atoms. In the second F site, F is bonded in a square co-planar geometry to four equivalent Na atoms.
DOI: 10.17188/1315210
title: Materials Data on NaEr3 by Materials Project

description: NaEr3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Er atoms. There are eight shorter (3.42 Å) and six longer (3.95 Å) Na–Er bond lengths. There are two inequivalent Er sites. In the first Er site, Er is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Er atoms. All Er–Er bond lengths are 3.42 Å. In the second Er site, Er is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Er atoms.
DOI: 10.17188/1315270
title: Materials Data on MgMnPt2 by Materials Project

description: MgMnPt2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Mg–Pt bond lengths are 2.72 Å. Mn2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Mn–Pt bond lengths are 2.72 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Mg2+ and four equivalent Mn2+ atoms.
DOI: 10.17188/1315271
title: Materials Data on Li3Ac by Materials Project

description: Li3Ac 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 in a 4-coordinate geometry to four equivalent Ac atoms. All Li–Ac bond lengths are 3.43 Å. In the second Li site, Li is bonded in a square co-planar geometry to four equivalent Ac atoms. All Li–Ac bond lengths are 3.38 Å. Ac is bonded to twelve Li atoms to form a mixture of corner, edge, and face-sharing AcLi12 cuboctahedra.
DOI: 10.17188/1315272
title: Materials Data on Li3Ag by Materials Project

description: Li3Ag is alpha bismuth trifluoride 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 in a 4-coordinate geometry to four equivalent Li and four equivalent Ag atoms. All Li–Li bond lengths are 2.85 Å. All Li–Ag bond lengths are 2.85 Å. In the second Li site, Li is bonded to eight equivalent Li and four equivalent Ag atoms to form LiLi8Ag4 cuboctahedra that share corners with four equivalent LiLi8Ag4 cuboctahedra, corners with eight equivalent AgLi12 cuboctahedra, edges with eight equivalent LiLi8Ag4 cuboctahedra, faces with four equivalent LiLi8Ag4 cuboctahedra, and faces with six equivalent AgLi12 cuboctahedra. All Li–Ag bond lengths are 3.02 Å. Ag is bonded to twelve Li atoms to form AgLi12 cuboctahedra that share corners with four equivalent AgLi12 cuboctahedra, corners with eight equivalent LiLi8Ag4 cuboctahedra, edges with eight equivalent AgLi12 cuboctahedra, faces with four equivalent AgLi12 cuboctahedra, and faces with six equivalent LiLi8Ag4 cuboctahedra.
DOI: 10.17188/1315273
title: Materials Data on K3Nb by Materials Project

description: K3Nb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. K is bonded in a 4-coordinate geometry to four equivalent Nb atoms. There are two shorter (3.99 Å) and two longer (4.15 Å) K–Nb bond lengths. Nb is bonded to twelve equivalent K atoms to form a mixture of face and corner-sharing NbK12 cuboctahedra.
DOI: 10.17188/1315274
title: Materials Data on Nd3Cr by Materials Project

description: Nd3Cr is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to eight Nd and four equivalent Cr atoms to form distorted NdNd8Cr4 cuboctahedra that share corners with twelve equivalent NdNd8Cr4 cuboctahedra, edges with eight equivalent NdNd8Cr4 cuboctahedra, edges with eight equivalent CrNd12 cuboctahedra, faces with four equivalent CrNd12 cuboctahedra, and faces with ten equivalent NdNd8Cr4 cuboctahedra. There are four shorter (3.42 Å) and four longer (3.52 Å) Nd–Nd bond lengths. All Nd–Cr bond lengths are 3.52 Å. In the second Nd site, Nd is bonded in a distorted square co-planar geometry to eight equivalent Nd and four equivalent Cr atoms. All Nd–Cr bond lengths are 3.42 Å. Cr is bonded to twelve Nd atoms to form CrNd12 cuboctahedra that share corners with four equivalent CrNd12 cuboctahedra, edges with eight equivalent CrNd12 cuboctahedra, edges with sixteen equivalent NdNd8Cr4 cuboctahedra, faces with four equivalent CrNd12 cuboctahedra, and faces with eight equivalent NdNd8Cr4 cuboctahedra.
DOI: 10.17188/1315275
title: Materials Data on Li by Materials Project

description: Li is alpha La structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to twelve Li atoms to form a mixture of edge, corner, and face-sharing LiLi12 cuboctahedra. There are six shorter (3.03 Å) and six longer (3.07 Å) Li–Li bond lengths. In the second Li site, Li is bonded to twelve Li atoms to form a mixture of edge, corner, and face-sharing LiLi12 cuboctahedra. All Li–Li bond lengths are 3.07 Å.
DOI: 10.17188/1315276
title: Materials Data on Li3Zn by Materials Project

description: Li3Zn is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Li and four equivalent Zn atoms to form a mixture of distorted edge, corner, and face-sharing LiLi4Zn4 tetrahedra. All Li–Li bond lengths are 2.78 Å. All Li–Zn bond lengths are 2.78 Å. In the second Li site, Li is bonded in a distorted body-centered cubic geometry to eight equivalent Li and six equivalent Zn atoms. All Li–Zn bond lengths are 3.21 Å. Zn is bonded in a body-centered cubic geometry to fourteen Li atoms.
DOI: 10.17188/1315277
title: Materials Data on Li3Zn by Materials Project

description: Li3Zn is Uranium Silicide-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 Li and four equivalent Zn atoms to form distorted LiLi8Zn4 cuboctahedra that share corners with twelve equivalent LiLi8Zn4 cuboctahedra, edges with eight equivalent LiLi8Zn4 cuboctahedra, edges with eight equivalent ZnLi12 cuboctahedra, faces with four equivalent ZnLi12 cuboctahedra, and faces with ten equivalent LiLi8Zn4 cuboctahedra. There are four shorter (2.82 Å) and four longer (2.89 Å) Li–Li bond lengths. All Li–Zn bond lengths are 2.89 Å. In the second Li site, Li is bonded in a distorted square co-planar geometry to eight equivalent Li and four equivalent Zn atoms. All Li–Zn bond lengths are 2.82 Å. Zn is bonded to twelve Li atoms to form ZnLi12 cuboctahedra that share corners with four equivalent ZnLi12 cuboctahedra, edges with eight equivalent ZnLi12 cuboctahedra, edges with sixteen equivalent LiLi8Zn4 cuboctahedra, faces with four equivalent ZnLi12 cuboctahedra, and faces with eight equivalent LiLi8Zn4 cuboctahedra.