cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201230
title: Materials Data on Cu4(PO4)3 by Materials Project

description: Cu4(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.58 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.26 Å. In the third Cu+2.25+ site, Cu+2.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.90 Å) and two longer (1.92 Å) Cu–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO5 trigonal bipyramids. There is two shorter (1.52 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu+2.25+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+2.25+ and one P5+ atom.
DOI: 10.17188/1201231
title: Materials Data on LiSbP2O7 by Materials Project

description: LiSbP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.09–2.73 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sb3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sb3+, and one P5+ atom.
DOI: 10.17188/1201232
title: Materials Data on SbP2O7 by Materials Project

description: SbP2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.07–2.33 Å. There are two inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the second P+4.50+ site, P+4.50+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one P+4.50+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P+4.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P+4.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sb5+ and one P+4.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one P+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one P+4.50+ atom.
DOI: 10.17188/1201233
title: Materials Data on MgNi2 by Materials Project

description: MgNi2 is Cubic Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. All Mg–Ni bond lengths are 2.81 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to twelve Ni atoms. All Mg–Ni bond lengths are 2.81 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Mg and six Ni atoms to form a mixture of edge, face, and corner-sharing NiMg6Ni6 cuboctahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to six Mg and six Ni atoms to form a mixture of edge, face, and corner-sharing NiMg6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.40 Å. In the third Ni site, Ni is bonded to six Mg and six Ni atoms to form a mixture of edge, face, and corner-sharing NiMg6Ni6 cuboctahedra. There are two shorter (2.37 Å) and two longer (2.43 Å) Ni–Ni bond lengths.
DOI: 10.17188/1201234
title: Materials Data on TaBe2 by Materials Project

description: Be2Ta is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Be is bonded to six equivalent Be and six equivalent Ta atoms to form a mixture of face, edge, and corner-sharing BeTa6Be6 cuboctahedra. All Be–Be bond lengths are 2.31 Å. All Be–Ta bond lengths are 2.70 Å. Ta is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Ta atoms. All Ta–Ta bond lengths are 2.82 Å.
DOI: 10.17188/1201235
title: Materials Data on Sn(PO3)3 by Materials Project

description: Sn(PO3)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.21–2.33 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is two shorter (1.51 Å) and two longer (1.61 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–41°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Sn3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1201236
title: Materials Data on LiNb(PO3)4 by Materials Project

description: LiNb(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. Nb3+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.12–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent NbO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–59°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with two equivalent LiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb3+ and one P5+ atom.
DOI: 10.17188/1201237
title: Materials Data on ScPd3 by Materials Project

description: ScPd3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Pd atoms to form a mixture of face and corner-sharing ScPd12 cuboctahedra. All Sc–Pd bond lengths are 2.84 Å. Pd is bonded in a distorted square co-planar geometry to four equivalent Sc atoms.
DOI: 10.17188/1201238
title: Materials Data on VPt by Materials Project

description: PtV is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. V2+ is bonded to eight equivalent Pt2- atoms to form distorted VPt8 hexagonal bipyramids that share corners with sixteen equivalent PtV8Pt4 cuboctahedra, corners with eight equivalent VPt8 hexagonal bipyramids, edges with eight equivalent PtV8Pt4 cuboctahedra, edges with twelve equivalent VPt8 hexagonal bipyramids, and faces with six equivalent VPt8 hexagonal bipyramids. All V–Pt bond lengths are 2.74 Å. Pt2- is bonded to eight equivalent V2+ and four equivalent Pt2- atoms to form distorted PtV8Pt4 cuboctahedra that share corners with twelve equivalent PtV8Pt4 cuboctahedra, corners with sixteen equivalent VPt8 hexagonal bipyramids, edges with eight equivalent PtV8Pt4 cuboctahedra, edges with eight equivalent VPt8 hexagonal bipyramids, and faces with ten equivalent PtV8Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.70 Å.
DOI: 10.17188/1201239
title: Materials Data on Li3Cu(PO4)2 by Materials Project

description: Li3Cu(PO4)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CuO4 tetrahedra, and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.91–1.97 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu3+, and one P5+ atom.
DOI: 10.17188/1201243
title: Materials Data on Ho5Sb3 by Materials Project

description: Ho5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Ho–Sb bond lengths are 3.18 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Ho–Sb bond distances ranging from 3.05–3.39 Å. Sb is bonded in a 9-coordinate geometry to nine Ho atoms.
DOI: 10.17188/1201244
title: Materials Data on Sb2Rh by Materials Project

description: RhSb2 is Marcasite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rh4+ is bonded to six Sb2- atoms to form a mixture of edge and corner-sharing RhSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Rh–Sb bond distances ranging from 2.62–2.71 Å. There are two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three equivalent Rh4+ atoms. In the second Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three equivalent Rh4+ atoms.
DOI: 10.17188/1201245
title: Materials Data on Li2Cu3(P2O7)2 by Materials Project

description: Li2Cu3(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.31 Å. There are two 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 PO4 tetrahedra and edges with two CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.49 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.28 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1201247
title: Materials Data on TbGa2 by Materials Project

description: TbGa2 is hexagonal omega structure structured and crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Ga atoms to form a mixture of edge and face-sharing TbGa12 cuboctahedra. All Tb–Ga bond lengths are 3.20 Å. Ga is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.44 Å.
DOI: 10.17188/1201248
title: Materials Data on HgPd by Materials Project

description: PdHg is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pd is bonded to eight equivalent Hg atoms to form a mixture of distorted face, edge, and corner-sharing PdHg8 cuboctahedra. All Pd–Hg bond lengths are 2.90 Å. Hg is bonded to eight equivalent Pd atoms to form a mixture of distorted face, edge, and corner-sharing HgPd8 cuboctahedra.
DOI: 10.17188/1201250
title: Materials Data on Li2Sn(PO3)4 by Materials Project

description: Li2Sn(PO3)4 crystallizes in the tetragonal P4/nbm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight equivalent PO4 tetrahedra. There are four shorter (2.18 Å) and two longer (2.58 Å) Li–O bond lengths. Sn2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. All Sn–O bond lengths are 2.57 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–73°. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent P5+ atoms.
DOI: 10.17188/1201251
title: Materials Data on LiSn(PO3)4 by Materials Project

description: LiSn(PO3)4 crystallizes in the tetragonal P4_2/nnm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight PO4 tetrahedra. There are four shorter (2.15 Å) and two longer (2.52 Å) Li–O bond lengths. Sn3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.45 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There is two shorter (1.50 Å) and two longer (1.64 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There is two shorter (1.51 Å) and two longer (1.62 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom.
DOI: 10.17188/1201252
title: Materials Data on Ca2N by Materials Project

description: Ca2N is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ca2N sheets oriented in the (0, 0, 1) direction. Ca is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Ca–N bond lengths are 2.43 Å. N is bonded to six equivalent Ca atoms to form edge-sharing NCa6 octahedra.