cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1274838
title: Materials Data on Yb5Au3 by Materials Project

description: Yb5Au3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to five Au atoms to form a mixture of distorted corner, edge, and face-sharing YbAu5 trigonal bipyramids. There are a spread of Yb–Au bond distances ranging from 3.00–3.27 Å. In the second Yb site, Yb is bonded in a distorted square co-planar geometry to six Au atoms. There are four shorter (3.03 Å) and two longer (3.60 Å) Yb–Au bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 8-coordinate geometry to eight Yb atoms. In the second Au site, Au is bonded in a 10-coordinate geometry to ten Yb atoms.
DOI: 10.17188/1274839
title: Materials Data on DyCo3 by Materials Project

description: DyCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Dy–Co bond distances ranging from 2.86–3.10 Å. In the second Dy site, Dy is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.86 Å) and twelve longer (3.17 Å) Dy–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Dy and seven Co atoms to form CoDy5Co7 cuboctahedra that share corners with seventeen CoDy6Co6 cuboctahedra, edges with eight equivalent CoDy5Co7 cuboctahedra, and faces with fourteen CoDy5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.54 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Co atoms. In the third Co site, Co is bonded to six equivalent Dy and six equivalent Co atoms to form CoDy6Co6 cuboctahedra that share corners with twelve equivalent CoDy5Co7 cuboctahedra, edges with six equivalent CoDy6Co6 cuboctahedra, and faces with eighteen equivalent CoDy5Co7 cuboctahedra.
DOI: 10.17188/1274840
title: Materials Data on UTe3 (SG:11) 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: 10.17188/1274841
title: Materials Data on TlBr by Materials Project

description: TlBr crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tl1+ is bonded in a 5-coordinate geometry to seven equivalent Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.21–3.84 Å. Br1- is bonded in a 5-coordinate geometry to seven equivalent Tl1+ atoms.
DOI: 10.17188/1274842
title: Materials Data on LuAg4 by Materials Project

description: LuAg4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Lu is bonded to twelve Ag atoms to form LuAg12 cuboctahedra that share corners with twelve AgLu3Ag9 cuboctahedra, edges with eight equivalent LuAg12 cuboctahedra, edges with sixteen AgLu3Ag9 cuboctahedra, faces with two equivalent LuAg12 cuboctahedra, and faces with sixteen AgLu3Ag9 cuboctahedra. There are eight shorter (3.00 Å) and four longer (3.05 Å) Lu–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to three equivalent Lu and nine Ag atoms to form distorted AgLu3Ag9 cuboctahedra that share corners with three equivalent LuAg12 cuboctahedra, corners with nine AgLu3Ag9 cuboctahedra, edges with four equivalent LuAg12 cuboctahedra, edges with twenty AgLu3Ag9 cuboctahedra, faces with four equivalent LuAg12 cuboctahedra, and faces with fourteen AgLu3Ag9 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.97–3.06 Å. In the second Ag site, Ag is bonded to three equivalent Lu and nine Ag atoms to form distorted AgLu3Ag9 cuboctahedra that share corners with three equivalent LuAg12 cuboctahedra, corners with nine AgLu3Ag9 cuboctahedra, edges with four equivalent LuAg12 cuboctahedra, edges with twenty AgLu3Ag9 cuboctahedra, faces with four equivalent LuAg12 cuboctahedra, and faces with fourteen AgLu3Ag9 cuboctahedra. There are two shorter (2.97 Å) and two longer (3.06 Å) Ag–Ag bond lengths.
DOI: 10.17188/1274843
title: Materials Data on Nd3CuGeSe7 by Materials Project

description: Nd3CuGeSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.33 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.39 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.36 Å) and three longer (2.40 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Nd3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Nd3+ and one Cu1+ atom.
DOI: 10.17188/1274844
title: Materials Data on La4As3 by Materials Project

description: La4As3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. La+2.25+ is bonded to six equivalent As3- atoms to form a mixture of distorted edge, face, and corner-sharing LaAs6 octahedra. The corner-sharing octahedra tilt angles range from 20–48°. There are three shorter (3.05 Å) and three longer (3.34 Å) La–As bond lengths. As3- is bonded in a 8-coordinate geometry to eight equivalent La+2.25+ atoms.
DOI: 10.17188/1274845
title: Materials Data on Ba(FeAs)2 by Materials Project

description: BaFe2As2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.42 Å. Fe2+ is bonded to four equivalent As3- atoms to form a mixture of corner and edge-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.32 Å. As3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Fe2+ atoms.
DOI: 10.17188/1274846
title: Materials Data on La3MgBi5 by Materials Project

description: La3MgBi5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Mg is bonded to six equivalent Bi atoms to form face-sharing MgBi6 octahedra. All Mg–Bi bond lengths are 3.10 Å. La is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of La–Bi bond distances ranging from 3.34–3.50 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to two equivalent Mg and five equivalent La atoms to form a mixture of distorted corner, edge, and face-sharing BiLa5Mg2 pentagonal bipyramids. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six equivalent La and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.31 Å.
DOI: 10.17188/1274847
title: Materials Data on CaSiN2 by Materials Project

description: CaSiN2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.49 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.41–2.83 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.76 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.78 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Ca2+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Ca2+ and two equivalent Si4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two Si4+ atoms.
DOI: 10.17188/1274848
title: Materials Data on NdBC by Materials Project

description: NdBC crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 11-coordinate geometry to five B and six C atoms. There are a spread of Nd–B bond distances ranging from 2.64–3.01 Å. There are a spread of Nd–C bond distances ranging from 2.61–3.10 Å. In the second Nd site, Nd is bonded in a 2-coordinate geometry to six B and four C atoms. There are a spread of Nd–B bond distances ranging from 2.76–2.88 Å. There are a spread of Nd–C bond distances ranging from 2.69–2.73 Å. In the third Nd site, Nd is bonded in a 9-coordinate geometry to four B and five C atoms. There are a spread of Nd–B bond distances ranging from 2.78–3.00 Å. There are a spread of Nd–C bond distances ranging from 2.57–3.00 Å. In the fourth Nd site, Nd is bonded in a 10-coordinate geometry to five B and five C atoms. There are a spread of Nd–B bond distances ranging from 2.92–2.99 Å. There are a spread of Nd–C bond distances ranging from 2.54–2.91 Å. In the fifth Nd site, Nd is bonded in a 11-coordinate geometry to six B and five C atoms. There are a spread of Nd–B bond distances ranging from 2.73–2.99 Å. There are a spread of Nd–C bond distances ranging from 2.61–3.02 Å. There are five inequivalent B sites. In the first B site, B is bonded in a distorted single-bond geometry to five Nd and one C atom. The B–C bond length is 1.49 Å. In the second B site, B is bonded in a bent 150 degrees geometry to five Nd and two C atoms. There is one shorter (1.48 Å) and one longer (1.49 Å) B–C bond length. In the third B site, B is bonded in a distorted single-bond geometry to six Nd and one C atom. The B–C bond length is 1.51 Å. In the fourth B site, B is bonded in a bent 150 degrees geometry to five Nd and two C atoms. There is one shorter (1.46 Å) and one longer (1.50 Å) B–C bond length. In the fifth B site, B is bonded in a bent 150 degrees geometry to five Nd and two C atoms. There is one shorter (1.47 Å) and one longer (1.49 Å) B–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a distorted bent 150 degrees geometry to five Nd and two B atoms. In the second C site, C is bonded in a distorted bent 150 degrees geometry to five Nd and two B atoms. In the third C site, C is bonded in a distorted octahedral geometry to five Nd and one B atom. In the fourth C site, C is bonded in a 1-coordinate geometry to five Nd and one B atom. In the fifth C site, C is bonded in a distorted bent 150 degrees geometry to five Nd and two B atoms.
DOI: 10.17188/1274849
title: Materials Data on Ba5Ga5Sn by Materials Project

description: Ba5Ga5Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to nine Ga and one Sn atom. There are three shorter (3.51 Å) and six longer (3.57 Å) Ba–Ga bond lengths. The Ba–Sn bond length is 3.64 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to six Ga and three equivalent Sn atoms. There are three shorter (3.65 Å) and three longer (3.76 Å) Ba–Ga bond lengths. All Ba–Sn bond lengths are 4.15 Å. In the third Ba site, Ba is bonded to two equivalent Ga and three equivalent Sn atoms to form corner-sharing BaGa2Sn3 trigonal bipyramids. Both Ba–Ga bond lengths are 3.59 Å. All Ba–Sn bond lengths are 3.51 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to six Ba and four Ga atoms. There are two shorter (2.71 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to seven Ba and three equivalent Ga atoms. Sn is bonded to eleven Ba atoms to form distorted face-sharing SnBa11 trigonal bipyramids.
DOI: 10.17188/1274850
title: Materials Data on K2SnHgSe4 by Materials Project

description: K2HgSnSe4 is Hazelwoodite-derived structured and crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.47 Å) and four longer (3.61 Å) K–Se bond lengths. Hg2+ is bonded to four equivalent Se2- atoms to form distorted HgSe4 tetrahedra that share edges with two equivalent SnSe4 tetrahedra. All Hg–Se bond lengths are 2.77 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share edges with two equivalent HgSe4 tetrahedra. All Sn–Se bond lengths are 2.59 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Hg2+, and one Sn4+ atom.
DOI: 10.17188/1274851
title: Materials Data on K3SnIrCl8 by Materials Project

description: K3IrSnCl8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.15–3.64 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.24–3.58 Å. Ir3+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Ir–Cl bond distances ranging from 2.37–2.46 Å. Sn2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are two shorter (2.42 Å) and one longer (2.45 Å) Sn–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ir3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three K1+ and one Sn2+ atom. In the third Cl1- site, Cl1- is bonded to five K1+ and one Ir3+ atom to form distorted corner-sharing ClK5Ir octahedra. The corner-sharing octahedral tilt angles are 43°. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one Ir3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Ir3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Sn2+ atom.
DOI: 10.17188/1274852
title: Materials Data on Ag2Se by Materials Project

description: Ag2Se crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent Se2- atoms. There are one shorter (2.56 Å) and one longer (2.58 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. There are two shorter (2.64 Å) and one longer (2.87 Å) Ag–Se bond lengths. Se2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.
DOI: 10.17188/1274853
title: Materials Data on Ca(CuSn)2 by Materials Project

description: CaCu2Sn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to six equivalent Cu and eight equivalent Sn atoms. There are two shorter (3.16 Å) and four longer (3.27 Å) Ca–Cu bond lengths. There are four shorter (3.46 Å) and four longer (3.67 Å) Ca–Sn bond lengths. Cu is bonded in a 9-coordinate geometry to three equivalent Ca, two equivalent Cu, and four equivalent Sn atoms. Both Cu–Cu bond lengths are 2.55 Å. There are two shorter (2.63 Å) and two longer (2.68 Å) Cu–Sn bond lengths. Sn is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Cu, and one Sn atom. The Sn–Sn bond length is 3.01 Å.
DOI: 10.17188/1274854
title: Materials Data on SrMnO3 (SG:20) 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: 10.17188/1274855
title: Materials Data on RbCdAg3(CN)6 by Materials Project

description: RbAg3Cd(CN)6 crystallizes in the trigonal P312 space group. The structure is three-dimensional. Rb1+ is bonded to six equivalent N3- atoms to form distorted RbN6 octahedra that share edges with three equivalent CdN6 octahedra. All Rb–N bond lengths are 3.10 Å. Ag1+ is bonded in a linear geometry to two equivalent C2+ atoms. Both Ag–C bond lengths are 2.05 Å. Cd2+ is bonded to six equivalent N3- atoms to form CdN6 octahedra that share edges with three equivalent RbN6 octahedra. All Cd–N bond lengths are 2.37 Å. C2+ is bonded in a linear geometry to one Ag1+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a 3-coordinate geometry to one Rb1+, one Cd2+, and one C2+ atom.
DOI: 10.17188/1274856
title: Materials Data on MnSbRh by Materials Project

description: MnRhSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Sb atoms. All Mn–Rh bond lengths are 2.61 Å. All Mn–Sb bond lengths are 2.61 Å. Rh is bonded to four equivalent Mn and six equivalent Sb atoms to form distorted RhMn4Sb6 tetrahedra that share corners with four equivalent SbMn4Rh6 tetrahedra, corners with six equivalent RhMn4Sb6 tetrahedra, edges with six equivalent SbMn4Rh6 tetrahedra, and faces with twelve equivalent RhMn4Sb6 tetrahedra. All Rh–Sb bond lengths are 3.01 Å. Sb is bonded to four equivalent Mn and six equivalent Rh atoms to form distorted SbMn4Rh6 tetrahedra that share corners with four equivalent RhMn4Sb6 tetrahedra, corners with six equivalent SbMn4Rh6 tetrahedra, edges with six equivalent RhMn4Sb6 tetrahedra, and faces with twelve equivalent SbMn4Rh6 tetrahedra.
DOI: 10.17188/1274857
title: Materials Data on La2B3Br by Materials Project

description: La2B3Br crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 7-coordinate geometry to four B1- and three Br1- atoms. There are two shorter (2.70 Å) and two longer (2.71 Å) La–B bond lengths. There are two shorter (3.30 Å) and one longer (3.32 Å) La–Br bond lengths. In the second La2+ site, La2+ is bonded in a 9-coordinate geometry to six B1- and three equivalent Br1- atoms. All La–B bond lengths are 2.74 Å. All La–Br bond lengths are 3.26 Å. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded to four equivalent La2+ and three B1- atoms to form a mixture of distorted face and edge-sharing BLa4B3 pentagonal bipyramids. There is two shorter (1.66 Å) and one longer (1.68 Å) B–B bond length. In the second B1- site, B1- is bonded in a 3-coordinate geometry to two equivalent La2+ and three B1- atoms. Both B–B bond lengths are 1.89 Å. In the third B1- site, B1- is bonded to four equivalent La2+ and three B1- atoms to form a mixture of distorted face and edge-sharing BLa4B3 pentagonal bipyramids. There is two shorter (1.66 Å) and one longer (1.68 Å) B–B bond length. In the fourth B1- site, B1- is bonded in a 3-coordinate geometry to two equivalent La2+ and three B1- atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six La2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six equivalent La2+ atoms.
DOI: 10.17188/1274858
title: Materials Data on KAuCl4 by Materials Project

description: KAuCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.24–3.71 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.32 Å) and two longer (2.33 Å) Au–Cl bond lengths. In the second Au3+ site, Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.32 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Au3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Au3+ atom.
DOI: 10.17188/1274859
title: Materials Data on Li7NiN4 by Materials Project

description: Li7NiN4 is alpha bismuth trifluoride-derived structured and crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N+2.50- atoms to form LiN4 tetrahedra that share corners with two equivalent NiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one NiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are two shorter (2.08 Å) and two longer (2.16 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four N+2.50- atoms to form LiN4 tetrahedra that share corners with two NiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, an edgeedge with one NiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.20 Å. In the third Li1+ site, Li1+ is bonded to four N+2.50- atoms to form LiN4 tetrahedra that share corners with four NiN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six equivalent LiN4 tetrahedra. There are three shorter (2.14 Å) and one longer (2.20 Å) Li–N bond lengths. In the fourth Li1+ site, Li1+ is bonded to four equivalent N+2.50- atoms to form distorted LiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra, edges with two equivalent NiN4 tetrahedra, and edges with four LiN4 tetrahedra. All Li–N bond lengths are 2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four equivalent N+2.50- atoms to form LiN4 tetrahedra that share corners with four equivalent NiN4 tetrahedra, corners with twelve LiN4 tetrahedra, and edges with six LiN4 tetrahedra. All Li–N bond lengths are 2.14 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four equivalent N+2.50- atoms to form NiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six equivalent LiN4 tetrahedra. All Ni–N bond lengths are 1.87 Å. In the second Ni3+ site, Ni3+ is bonded to four equivalent N+2.50- atoms to form NiN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with six LiN4 tetrahedra. All Ni–N bond lengths are 1.89 Å. There are two inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a body-centered cubic geometry to seven Li1+ and one Ni3+ atom. In the second N+2.50- site, N+2.50- is bonded in a body-centered cubic geometry to seven Li1+ and one Ni3+ atom.