cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270419
title: Materials Data on K3BSb4O13 by Materials Project

description: K3BSb4O13 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.25 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.57–3.30 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.28 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.09 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sb–O bond distances ranging from 1.97–2.12 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one B3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one B3+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one B3+, and one Sb5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Sb5+ atoms.
DOI: 10.17188/1270420
title: Materials Data on Nb2PbO6 by Materials Project

description: PbNb2O6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, edges with two equivalent PbO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of Nb–O bond distances ranging from 1.85–2.19 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share edges with twelve equivalent NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.76–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Pb–O bond lengths are 2.33 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Pb–O bond lengths are 2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms.
DOI: 10.17188/1270421
title: Materials Data on Ce3Ta(ClO2)3 by Materials Project

description: Ce3Ta(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ce+3.33+ is bonded in a 10-coordinate geometry to six equivalent O2- and four equivalent Cl1- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.64 Å. There are a spread of Ce–Cl bond distances ranging from 3.03–3.06 Å. Ta5+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Ta–O bond lengths are 2.00 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Ce+3.33+ and one Ta5+ atom. Cl1- is bonded in a 4-coordinate geometry to four equivalent Ce+3.33+ atoms.
DOI: 10.17188/1270422
title: Materials Data on Sc(ReO3)2 by Materials Project

description: ScRe2O6 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ScO6 octahedra, corners with four equivalent ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are four shorter (2.12 Å) and two longer (2.18 Å) Sc–O bond lengths. Re+4.50+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with six equivalent ReO6 octahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one ReO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Re–O bond distances ranging from 1.96–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one Re+4.50+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Re+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two equivalent Re+4.50+ atoms.
DOI: 10.17188/1270423
title: Materials Data on SrZnP2O7 (SG:14) 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: 10.17188/1270424
title: Materials Data on Pr4S3N2 by Materials Project

description: Pr4N2S3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to two N3- and four S2- atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Pr–N bond lengths. There are a spread of Pr–S bond distances ranging from 2.88–2.94 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and five S2- atoms. There are one shorter (2.36 Å) and one longer (2.41 Å) Pr–N bond lengths. There are a spread of Pr–S bond distances ranging from 3.03–3.48 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to two N3- and four S2- atoms. There are one shorter (2.37 Å) and one longer (2.39 Å) Pr–N bond lengths. There are a spread of Pr–S bond distances ranging from 2.92–2.97 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two N3- and five S2- atoms. There are one shorter (2.32 Å) and one longer (2.37 Å) Pr–N bond lengths. There are a spread of Pr–S bond distances ranging from 3.05–3.34 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with two SPr6 octahedra, corners with two equivalent NPr4 tetrahedra, edges with two SPr6 octahedra, and an edgeedge with one NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. In the second N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with two SPr6 octahedra, corners with two equivalent NPr4 tetrahedra, edges with two SPr6 octahedra, and an edgeedge with one NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the second S2- site, S2- is bonded to six Pr3+ atoms to form distorted SPr6 octahedra that share corners with four NPr4 tetrahedra, edges with two equivalent SPr6 octahedra, and edges with four NPr4 tetrahedra. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the fourth S2- site, S2- is bonded to six Pr3+ atoms to form distorted SPr6 octahedra that share corners with four NPr4 tetrahedra, edges with two equivalent SPr6 octahedra, and edges with four NPr4 tetrahedra.
DOI: 10.17188/1270425
title: Materials Data on Li2Ti6PbO14 by Materials Project

description: PbLi2Ti6O14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with ten TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Ti–O bond distances ranging from 1.84–2.18 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There is two shorter (1.94 Å) and four longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are a spread of Ti–O bond distances ranging from 1.87–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. Pb2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.20 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ and two equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ti4+, and one Pb2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ti4+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted corner-sharing OLiTi3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ti4+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1270426
title: Materials Data on Ce(BO2)3 by Materials Project

description: CeB3O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.44–2.76 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ce3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ce3+ and two B3+ atoms.
DOI: 10.17188/1270427
title: Materials Data on Ba3LaRu2O9 by Materials Project

description: Ba3LaRu2O9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.42 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with two equivalent LaO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (3.00 Å) and six longer (3.01 Å) Ba–O bond lengths. La3+ is bonded to six equivalent O2- atoms to form LaO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. All La–O bond lengths are 2.34 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent LaO6 octahedra, faces with three equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (1.95 Å) and three longer (2.06 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Ru+4.50+ atoms to form a mixture of distorted face and corner-sharing OBa4Ru2 octahedra. The corner-sharing octahedra tilt angles range from 4–60°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one La3+, and one Ru+4.50+ atom.
DOI: 10.17188/1270428
title: Materials Data on SrZr(PO4)2 by Materials Project

description: SrZr(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.09 Å. Zr4+ is bonded to seven O2- atoms to form ZrO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, an edgeedge with one ZrO7 pentagonal bipyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.31 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 ZrO7 pentagonal bipyramids. 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 two equivalent ZrO7 pentagonal bipyramids and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Zr4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zr4+, and one P5+ atom.
DOI: 10.17188/1270429
title: Materials Data on KLi2BO3 by Materials Project

description: KLi2BO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.64 Å) and two longer (2.79 Å) K–O bond lengths. Li1+ is bonded to four O2- atoms to form a mixture of distorted corner and edge-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.41 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Li1+, and one B3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one K1+, four equivalent Li1+, and one B3+ atom.
DOI: 10.17188/1270430
title: Materials Data on Ba2ZnSi2O7 by Materials Project

description: Ba2ZnSi2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.98 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.98 Å) and two longer (2.00 Å) Zn–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Zn2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms.
DOI: 10.17188/1270431
title: Materials Data on KNaSO4 by Materials Project

description: KNaSO4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.05 Å. In the second K1+ site, K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra, edges with six SO4 tetrahedra, faces with three equivalent NaO7 hexagonal pyramids, and faces with two equivalent NaO6 octahedra. There are a spread of K–O bond distances ranging from 2.89–3.30 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SO4 tetrahedra, edges with three equivalent NaO7 hexagonal pyramids, and faces with two equivalent KO12 cuboctahedra. There are three shorter (2.36 Å) and three longer (2.37 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 hexagonal pyramids that share corners with six equivalent NaO7 hexagonal pyramids, a cornercorner with one SO4 tetrahedra, edges with three equivalent NaO6 octahedra, edges with three equivalent SO4 tetrahedra, and faces with three equivalent KO12 cuboctahedra. There are one shorter (2.38 Å) and six longer (2.86 Å) Na–O bond lengths. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent NaO6 octahedra, edges with three equivalent KO12 cuboctahedra, and edges with three equivalent NaO7 hexagonal pyramids. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO7 hexagonal pyramid, corners with three equivalent NaO6 octahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, three Na1+, and one S6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one Na1+, and one S6+ atom.