cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1201278
title: Materials Data on Li2SnP2O7 by Materials Project

description: Li2SnP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.62 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra. There are two shorter (1.93 Å) and two longer (2.14 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are two shorter (1.95 Å) and two longer (2.09 Å) Li–O bond lengths. Sn2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.25–2.39 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 LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom.
DOI: 10.17188/1201279
title: Materials Data on Li2CuPO4 by Materials Project

description: Li2CuPO4 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP trigonal pyramids.
DOI: 10.17188/1201299
title: Materials Data on LiCuPO4 by Materials Project

description: LiCuPO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent CuO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. 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 distorted trigonal planar geometry to one Li1+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar 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.
DOI: 10.17188/1201300
title: Materials Data on VPt3 by Materials Project

description: Pt3V is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. V2+ is bonded to twelve Pt+0.67- atoms to form VPt12 cuboctahedra that share corners with four equivalent VPt12 cuboctahedra, corners with eight equivalent PtV4Pt8 cuboctahedra, edges with eight equivalent VPt12 cuboctahedra, edges with sixteen equivalent PtV4Pt8 cuboctahedra, faces with four equivalent VPt12 cuboctahedra, and faces with fourteen PtV4Pt8 cuboctahedra. There are four shorter (2.75 Å) and eight longer (2.78 Å) V–Pt bond lengths. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to four equivalent V2+ and eight Pt+0.67- atoms to form distorted PtV4Pt8 cuboctahedra that share corners with twelve equivalent PtV4Pt8 cuboctahedra, edges with eight equivalent VPt12 cuboctahedra, edges with sixteen PtV4Pt8 cuboctahedra, faces with four equivalent VPt12 cuboctahedra, and faces with fourteen PtV4Pt8 cuboctahedra. There are four shorter (2.75 Å) and four longer (2.78 Å) Pt–Pt bond lengths. In the second Pt+0.67- site, Pt+0.67- is bonded to four equivalent V2+ and eight equivalent Pt+0.67- atoms to form distorted PtV4Pt8 cuboctahedra that share corners with four equivalent PtV4Pt8 cuboctahedra, corners with eight equivalent VPt12 cuboctahedra, edges with twenty-four PtV4Pt8 cuboctahedra, faces with six equivalent VPt12 cuboctahedra, and faces with twelve PtV4Pt8 cuboctahedra.
DOI: 10.17188/1201301
title: Materials Data on SnF4 by Materials Project

description: SnF4 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two SnF4 sheets oriented in the (0, 0, 1) direction. Sn4+ is bonded to six F1- atoms to form corner-sharing SnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (2.08 Å) Sn–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Sn4+ atoms.
DOI: 10.17188/1201302
title: Materials Data on Li2CuPO4 by Materials Project

description: Li2CuPO4 is beta beryllia-derived structured and crystallizes in the monoclinic Pc 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 equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CuO4 tetrahedra, and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. Cu1+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent PO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.05–2.14 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the second O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Cu1+, and one P5+ atom to form distorted corner-sharing OLi2CuP tetrahedra.
DOI: 10.17188/1201303
title: Materials Data on LiCuPO4 by Materials Project

description: LiCuPO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CuO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent CuO4 tetrahedra. 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 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 non-coplanar geometry to one Li1+, one Cu2+, and one P5+ atom.
DOI: 10.17188/1201305
title: Materials Data on USb2 by Materials Project

description: USb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U6+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of U–Sb bond distances ranging from 3.12–3.26 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent U6+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.05 Å. In the second Sb3- site, Sb3- is bonded to five equivalent U6+ atoms to form a mixture of edge and corner-sharing SbU5 square pyramids.
DOI: 10.17188/1201306
title: Materials Data on LaNi2 by Materials Project

description: LaNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All La–Ni bond lengths are 3.05 Å. Ni is bonded to six equivalent La and six equivalent Ni atoms to form a mixture of edge, face, and corner-sharing NiLa6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.60 Å.
DOI: 10.17188/1201308
title: Materials Data on LiSn2(PO4)3 by Materials Project

description: LiSn2P3O12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ 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 2.03–2.09 Å. In the second Sn4+ site, Sn4+ 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 2.01–2.10 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 SnO6 octahedra. The corner-sharing octahedra tilt angles range from 32–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–45°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn4+, and one P5+ atom.
DOI: 10.17188/1201311
title: Materials Data on ErSeF by Materials Project

description: ErSeF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to four Se2- and three F1- atoms to form distorted ErSe4F3 pentagonal bipyramids that share corners with two equivalent ErSe2F6 hexagonal bipyramids, corners with two equivalent ErSe6 octahedra, corners with two equivalent ErSe4F3 pentagonal bipyramids, edges with two equivalent ErSe2F6 hexagonal bipyramids, edges with two equivalent ErSe6 octahedra, and edges with two equivalent ErSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Er–Se bond distances ranging from 2.84–2.94 Å. There are one shorter (2.24 Å) and two longer (2.25 Å) Er–F bond lengths. In the second Er3+ site, Er3+ is bonded to two Se2- and six F1- atoms to form ErSe2F6 hexagonal bipyramids that share corners with four equivalent ErSe6 octahedra, corners with two equivalent ErSe4F3 pentagonal bipyramids, edges with four equivalent ErSe2F6 hexagonal bipyramids, and edges with two equivalent ErSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are one shorter (2.81 Å) and one longer (2.86 Å) Er–Se bond lengths. There are a spread of Er–F bond distances ranging from 2.29–2.47 Å. In the third Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with four equivalent ErSe2F6 hexagonal bipyramids, corners with two equivalent ErSe4F3 pentagonal bipyramids, edges with four equivalent ErSe6 octahedra, and edges with two equivalent ErSe4F3 pentagonal bipyramids. There are a spread of Er–Se bond distances ranging from 2.81–2.87 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Er3+ and one F1- atom. The Se–F bond length is 3.08 Å. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the third Se2- site, Se2- is bonded to four Er3+ atoms to form distorted corner-sharing SeEr4 trigonal pyramids. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three equivalent Er3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Er3+ and one Se2- atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Er3+ atoms.
DOI: 10.17188/1201312
title: Materials Data on Cu4(BiS2)5 by Materials Project

description: Cu4Bi5S10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are three shorter (2.31 Å) and one longer (2.36 Å) Cu–S bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent BiS6 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with two equivalent CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–75°. There are a spread of Cu–S bond distances ranging from 2.28–2.47 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.37 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to seven S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.55 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with two equivalent BiS6 octahedra. All Bi–S bond lengths are 2.83 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu+1.25+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi2 trigonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Cu+1.25+ and three Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu+1.25+ and three equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Cu+1.25+ and four Bi3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to five Bi3+ atoms.
DOI: 10.17188/1201313
title: Materials Data on Na6MnCl8 by Materials Project

description: Na6MnCl8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent NaCl6 octahedra, edges with two equivalent MnCl6 octahedra, and edges with eight equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.83 Å) and four longer (2.84 Å) Na–Cl bond lengths. Mn2+ is bonded to six equivalent Cl1- atoms to form MnCl6 octahedra that share edges with twelve equivalent NaCl6 octahedra. All Mn–Cl bond lengths are 2.57 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Na1+ atoms to form ClNa6 octahedra that share corners with six equivalent ClNa6 octahedra and edges with twelve equivalent ClNa4Mn square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to four equivalent Na1+ and one Mn2+ atom to form ClNa4Mn square pyramids that share corners with nine equivalent ClNa4Mn square pyramids, edges with four equivalent ClNa6 octahedra, and edges with four equivalent ClNa4Mn square pyramids.
DOI: 10.17188/1201314
title: Materials Data on Na2Mn3Cl8 by Materials Project

description: Na2Mn3Cl8 is beta indium sulfide-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with six equivalent MnCl6 octahedra, edges with three equivalent MnCl6 octahedra, and edges with three equivalent NaCl6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. There are three shorter (2.85 Å) and three longer (2.88 Å) Na–Cl bond lengths. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with four equivalent NaCl6 pentagonal pyramids, edges with four equivalent MnCl6 octahedra, and edges with two equivalent NaCl6 pentagonal pyramids. There are four shorter (2.55 Å) and two longer (2.57 Å) Mn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Mn2+ atoms to form a mixture of corner and edge-sharing ClNa2Mn2 trigonal pyramids.
DOI: 10.17188/1201315
title: Materials Data on Te4O9 by Materials Project

description: Te4O9 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Te4O9 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Te+4.50+ sites. In the first Te+4.50+ site, Te+4.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.15 Å. In the second Te+4.50+ site, Te+4.50+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.94 Å) and three longer (1.99 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.50+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Te+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te+4.50+ atoms.