cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705500
title: Materials Data on NaLiSi2H4O7 by Materials Project

description: NaLiSi2H4O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, an edgeedge with one NaO6 octahedra, and edges with two equivalent LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There are two shorter (2.01 Å) and two longer (2.03 Å) Li–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with two equivalent LiO4 tetrahedra, and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.
DOI: 10.17188/1705501
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.00 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and seven Si atoms. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Si bond distances ranging from 2.67–3.07 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.10 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.11 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.41 Å) and one longer (2.47 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. All Si–Si bond lengths are 2.57 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.66 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to three equivalent Mg and five Si atoms. There are one shorter (2.51 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. Both Si–Si bond lengths are 2.74 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.
DOI: 10.17188/1705502
title: Materials Data on KUVO6 by Materials Project

description: KUVO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.11 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one UO7 pentagonal bipyramid, and edges with two equivalent VO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.39 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids, edges with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.65–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent U6+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U6+ and two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent U6+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U6+ atom.
DOI: 10.17188/1705503
title: Materials Data on Nb12N11 by Materials Project

description: Nb12N11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Nb+2.75+ sites. In the first Nb+2.75+ site, Nb+2.75+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with six equivalent NbN5 square pyramids, edges with eight NbN6 octahedra, and edges with four NbN5 square pyramids. There are a spread of Nb–N bond distances ranging from 2.20–2.27 Å. In the second Nb+2.75+ site, Nb+2.75+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with three equivalent NbN6 octahedra, corners with six NbN5 square pyramids, edges with six NbN6 octahedra, and edges with two NbN5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Nb–N bond distances ranging from 2.20–2.31 Å. In the third Nb+2.75+ site, Nb+2.75+ is bonded to five N3- atoms to form NbN5 square pyramids that share corners with five NbN6 octahedra, corners with four equivalent NbN5 square pyramids, edges with five NbN6 octahedra, and edges with three NbN5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are four shorter (2.23 Å) and one longer (2.29 Å) Nb–N bond lengths. In the fourth Nb+2.75+ site, Nb+2.75+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with four NbN6 octahedra, corners with two equivalent NbN5 square pyramids, edges with four NbN6 octahedra, and edges with eight NbN5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Nb–N bond distances ranging from 2.18–2.24 Å. In the fifth Nb+2.75+ site, Nb+2.75+ is bonded to six N3- atoms to form NbN6 octahedra that share corners with three equivalent NbN6 octahedra, corners with three equivalent NbN5 square pyramids, edges with seven NbN6 octahedra, and edges with five NbN5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Nb–N bond distances ranging from 2.20–2.27 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to six Nb+2.75+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second N3- site, N3- is bonded to six Nb+2.75+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the third N3- site, N3- is bonded to six Nb+2.75+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth N3- site, N3- is bonded to six Nb+2.75+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fifth N3- site, N3- is bonded to six Nb+2.75+ atoms to form a mixture of edge and corner-sharing NNb6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°.
DOI: 10.17188/1705504
title: Materials Data on Th2Se3 by Materials Project

description: Th2Se3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to seven Se atoms to form a mixture of distorted edge and corner-sharing ThSe7 pentagonal bipyramids. There are a spread of Th–Se bond distances ranging from 2.97–3.02 Å. In the second Th site, Th is bonded in a 7-coordinate geometry to eight Se atoms. There are a spread of Th–Se bond distances ranging from 2.98–3.60 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to five Th atoms to form a mixture of distorted edge and corner-sharing SeTh5 trigonal bipyramids. In the second Se site, Se is bonded to five Th atoms to form a mixture of edge and corner-sharing SeTh5 square pyramids. In the third Se site, Se is bonded in a distorted rectangular see-saw-like geometry to five Th atoms.
DOI: 10.17188/1705505
title: Materials Data on Ti6Be15Cu8 by Materials Project

description: Be15Ti6Cu8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a 12-coordinate geometry to four equivalent Be, four equivalent Ti, and four equivalent Cu atoms. All Be–Be bond lengths are 2.20 Å. All Be–Ti bond lengths are 2.75 Å. All Be–Cu bond lengths are 2.35 Å. In the second Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Be–Cu bond lengths are 2.27 Å. In the third Be site, Be is bonded to six Be, three equivalent Ti, and three equivalent Cu atoms to form a mixture of distorted corner and face-sharing BeTi3Be6Cu3 cuboctahedra. All Be–Be bond lengths are 2.33 Å. All Be–Ti bond lengths are 2.65 Å. All Be–Cu bond lengths are 2.33 Å. Ti is bonded in a 8-coordinate geometry to eight Be, four equivalent Ti, and four equivalent Cu atoms. All Ti–Ti bond lengths are 3.00 Å. All Ti–Cu bond lengths are 2.69 Å. Cu is bonded in a 10-coordinate geometry to seven Be and three equivalent Ti atoms.
DOI: 10.17188/1705506
title: Materials Data on NaLuP2H2CO7 by Materials Project

description: (Na2Lu2C2P4H4O13)2O2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of one water molecule and one Na2Lu2C2P4H4O13 framework. In the Na2Lu2C2P4H4O13 framework, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.59 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PCO3 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.16–2.29 Å. C2- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) C–P bond length. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 20–48°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to one C2- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Lu3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Lu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Lu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Na1+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one P5+ atom.
DOI: 10.17188/1705508
title: Materials Data on LiFe2(PO4)2 by Materials Project

description: LiFe2(PO4)2 crystallizes in the orthorhombic Pmn2_1 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 1.99–2.11 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.27 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.18 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 six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. 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 six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one P5+ atom.
DOI: 10.17188/1705509
title: Materials Data on K2CeBr5 by Materials Project

description: K2CeBr5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.36–3.60 Å. Ce3+ is bonded to seven Br1- atoms to form distorted edge-sharing CeBr7 pentagonal bipyramids. There are a spread of Ce–Br bond distances ranging from 2.96–3.06 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ce3+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Ce3+ atoms. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one Ce3+ atom to form a mixture of distorted edge, face, and corner-sharing BrK4Ce trigonal bipyramids. In the fourth Br1- site, Br1- is bonded to four equivalent K1+ and one Ce3+ atom to form a mixture of distorted edge, face, and corner-sharing BrK4Ce trigonal bipyramids.
DOI: 10.17188/1705510
title: Materials Data on Cu2Bi3Sb3O14 by Materials Project

description: Cu2Bi3Sb3O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (1.93 Å) and six longer (2.67 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. All Cu–O bond lengths are 2.07 Å. Bi3+ is bonded to eight O2- atoms to form BiO8 hexagonal bipyramids that share edges with four equivalent BiO8 hexagonal bipyramids, edges with two equivalent CuO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.39–2.56 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are two shorter (1.98 Å) and four longer (2.03 Å) Sb–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cu2+ and three equivalent Bi3+ atoms to form distorted corner-sharing OCuBi3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, one Bi3+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Cu2+, two equivalent Bi3+, and one Sb5+ atom.
DOI: 10.17188/1705511
title: Materials Data on CuPPb2SO9 by Materials Project

description: CuPb2PSO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.82–2.54 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.49–2.89 Å. In the second Pb3+ site, Pb3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–3.06 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, two Pb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu1+, one Pb3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+ and one Pb3+ atom.
DOI: 10.17188/1705512
title: Materials Data on UMo2H2O9 by Materials Project

description: UMo2O9H2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of twenty-four dihydrogen molecules and six UMo2O9 sheets oriented in the (1, 0, 0) direction. In each UMo2O9 sheet, U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.79–2.51 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.16 Å. In the second Mo6+ site, Mo6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mo–O bond distances ranging from 1.70–2.16 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two Mo6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom.
DOI: 10.17188/1705513
title: Materials Data on Nd3Co4Sn13 by Materials Project

description: Nd3Co4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Sn atoms. All Nd–Co bond lengths are 3.41 Å. There are four shorter (3.34 Å) and eight longer (3.44 Å) Nd–Sn bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Sn atoms. All Co–Sn bond lengths are 2.62 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Nd, two equivalent Co, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.04–3.29 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.