cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201170
title: Materials Data on Ti3Cu4 by Materials Project

description: Ti3Cu4 is gamma CuTi-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to six Cu atoms. There are a spread of Ti–Cu bond distances ranging from 2.65–3.13 Å. In the second Ti site, Ti is bonded in a distorted q6 geometry to ten Cu atoms. There are eight shorter (2.62 Å) and two longer (2.68 Å) Ti–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to six Ti and four equivalent Cu atoms. All Cu–Cu bond lengths are 2.56 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to five Ti and four equivalent Cu atoms.
DOI: 10.17188/1201171
title: Materials Data on CoSb by Materials Project

description: CoSb is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Co2+ is bonded to six equivalent Sb2- atoms to form a mixture of corner, edge, and face-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Co–Sb bond lengths are 2.59 Å. Sb2- is bonded in a 6-coordinate geometry to six equivalent Co2+ atoms.
DOI: 10.17188/1201172
title: Materials Data on Sn4(PO4)3 by Materials Project

description: Sn4(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Sn+2.25+ sites. In the first Sn+2.25+ site, Sn+2.25+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the second Sn+2.25+ site, Sn+2.25+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.15 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.25+ and one P5+ atom.
DOI: 10.17188/1201173
title: Materials Data on YbNi5 by Materials Project

description: YbNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Yb is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.78 Å) and twelve longer (3.11 Å) Yb–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Yb and nine Ni atoms. There are six shorter (2.41 Å) and three longer (2.78 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to four equivalent Yb and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiYb4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.41 Å.
DOI: 10.17188/1201174
title: Materials Data on Mg3Sb2 by Materials Project

description: Mg3Sb2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six equivalent Sb3- atoms to form MgSb6 octahedra that share corners with twelve equivalent MgSb4 tetrahedra, edges with six equivalent MgSb6 octahedra, and edges with six equivalent MgSb4 tetrahedra. All Mg–Sb bond lengths are 3.12 Å. In the second Mg2+ site, Mg2+ is bonded to four equivalent Sb3- atoms to form MgSb4 tetrahedra that share corners with six equivalent MgSb6 octahedra, corners with six equivalent MgSb4 tetrahedra, edges with three equivalent MgSb6 octahedra, and edges with three equivalent MgSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–58°. There are three shorter (2.85 Å) and one longer (2.96 Å) Mg–Sb bond lengths. Sb3- is bonded to seven Mg2+ atoms to form a mixture of distorted edge and corner-sharing SbMg7 pentagonal bipyramids.
DOI: 10.17188/1201175
title: Materials Data on LiCuPO4 by Materials Project

description: LiCuPO4 is Chalcostibite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is three shorter (1.95 Å) and one longer (2.02 Å) Li–O bond length. Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.62 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent Cu2+, and one P5+ atom.
DOI: 10.17188/1201176
title: Materials Data on Al2Au by Materials Project

description: AuAl2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Au is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Au–Al bond lengths are 2.63 Å. Al is bonded to four equivalent Au atoms to form a mixture of corner and edge-sharing AlAu4 tetrahedra.
DOI: 10.17188/1201177
title: Materials Data on LiCuPO4 by Materials Project

description: LiCuPO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four equivalent PO4 tetrahedra and corners with four equivalent CuO4 trigonal pyramids. All Li–O bond lengths are 2.01 Å. Cu2+ is bonded to four equivalent O2- atoms to form distorted CuO4 trigonal pyramids that share corners with four equivalent PO4 tetrahedra and corners with four equivalent LiO4 trigonal pyramids. All Cu–O bond lengths are 1.99 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 trigonal pyramids and corners with four equivalent CuO4 trigonal pyramids. All P–O bond lengths are 1.56 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1201178
title: Materials Data on NbS2 by Materials Project

description: NbS2 is Molybdenite-like structured and crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two NbS2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent S2- atoms to form distorted edge-sharing NbS6 pentagonal pyramids. All Nb–S bond lengths are 2.49 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1201179
title: Materials Data on Zr5Sb3 by Materials Project

description: Zr5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.90–3.12 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Zr–Sb bond lengths are 3.01 Å. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1201180
title: Materials Data on TaIr3 by Materials Project

description: Ir3Ta is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ta is bonded to twelve equivalent Ir atoms to form TaIr12 cuboctahedra that share corners with twelve equivalent TaIr12 cuboctahedra, edges with twenty-four equivalent IrTa4Ir8 cuboctahedra, faces with six equivalent TaIr12 cuboctahedra, and faces with twelve equivalent IrTa4Ir8 cuboctahedra. All Ta–Ir bond lengths are 2.78 Å. Ir is bonded to four equivalent Ta and eight equivalent Ir atoms to form distorted IrTa4Ir8 cuboctahedra that share corners with twelve equivalent IrTa4Ir8 cuboctahedra, edges with eight equivalent TaIr12 cuboctahedra, edges with sixteen equivalent IrTa4Ir8 cuboctahedra, faces with four equivalent TaIr12 cuboctahedra, and faces with fourteen equivalent IrTa4Ir8 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å.
DOI: 10.17188/1201181
title: Materials Data on P4S7 by Materials Project

description: P4S7 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four P4S7 clusters. there are four inequivalent P+3.50+ sites. In the first P+3.50+ site, P+3.50+ is bonded in a water-like geometry to two S2- atoms. Both P–S bond lengths are 2.12 Å. In the second P+3.50+ site, P+3.50+ is bonded in a water-like geometry to two S2- atoms. Both P–S bond lengths are 2.12 Å. In the third P+3.50+ site, P+3.50+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.14 Å. In the fourth P+3.50+ site, P+3.50+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 1.93–2.13 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms. In the fourth S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms. In the fifth S2- site, S2- is bonded in a single-bond geometry to one P+3.50+ atom. In the sixth S2- site, S2- is bonded in a single-bond geometry to one P+3.50+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to two P+3.50+ atoms.
DOI: 10.17188/1201182
title: Materials Data on PrF3 by Materials Project

description: PrF3 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Pr–F bond distances ranging from 2.40–2.60 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Pr3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms. In the third F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Pr3+ atoms.
DOI: 10.17188/1201183
title: Materials Data on LiCuPO4 by Materials Project

description: LiCuPO4 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CuO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CuO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ 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 1.93–2.01 Å. In the second Cu2+ site, Cu2+ 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 1.92–2.05 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 LiO4 tetrahedra and corners with four CuO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 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 four LiO4 tetrahedra and corners with four CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar 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. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1201185
title: Materials Data on BN by Materials Project

description: BN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. B3+ is bonded to four equivalent N3- atoms to form corner-sharing BN4 tetrahedra. There is three shorter (1.57 Å) and one longer (1.58 Å) B–N bond length. N3- is bonded to four equivalent B3+ atoms to form corner-sharing NB4 tetrahedra.
DOI: 10.17188/1201186
title: Materials Data on LiCu2P3O10 by Materials Project

description: LiCu2P3O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.21 Å) Li–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted 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 1.95–2.50 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 six equivalent CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.51–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1201187
title: Materials Data on Cu2P3O10 by Materials Project

description: Cu2P3O10 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu+2.50+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.07 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 a cornercorner with one PO4 tetrahedra and corners with four equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with four equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two PO4 tetrahedra and corners with two equivalent CuO5 trigonal bipyramids. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cu+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu+2.50+ 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 bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1201188
title: Materials Data on LiNb2(PO4)3 by Materials Project

description: LiNb2(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.65 Å. There are two inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.01–2.13 Å. In the second Nb4+ site, Nb4+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 2.02–2.14 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 four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There is three shorter (1.54 Å) and one longer (1.55 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 four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There is two shorter (1.54 Å) and two longer (1.55 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 four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nb4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nb4+, and one P5+ atom.
DOI: 10.17188/1201189
title: Materials Data on Al2S3 by Materials Project

description: Al2S3 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with two equivalent AlS4 tetrahedra, corners with four equivalent AlS5 trigonal bipyramids, and an edgeedge with one AlS5 trigonal bipyramid. There are a spread of Al–S bond distances ranging from 2.24–2.29 Å. In the second Al3+ site, Al3+ is bonded to five S2- atoms to form AlS5 trigonal bipyramids that share corners with four equivalent AlS4 tetrahedra, an edgeedge with one AlS4 tetrahedra, and edges with two equivalent AlS5 trigonal bipyramids. There are a spread of Al–S bond distances ranging from 2.30–2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms.