cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730295
title: Materials Data on K2CuP4H8O15 by Materials Project

description: K2CuP4H8O15 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.20 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.03 Å) and two longer (2.50 Å) Cu–O bond lengths. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are two inequivalent H+0.75+ sites. In the first H+0.75+ site, H+0.75+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H+0.75+ site, H+0.75+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H+0.75+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cu2+, and two equivalent H+0.75+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H+0.75+ atom.
DOI: 10.17188/1730296
title: Materials Data on YSeO3F by Materials Project

description: YSeO3F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Y3+ is bonded to five O2- and two equivalent F1- atoms to form a mixture of edge and corner-sharing YO5F2 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.30–2.42 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Y–F bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom. F1- is bonded in a linear geometry to two equivalent Y3+ atoms.
DOI: 10.17188/1730298
title: Materials Data on Sr(Mg4Al3)4 by Materials Project

description: Sr(Mg4Al3)4 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Sr–Mg bond lengths are 3.33 Å. All Sr–Al bond lengths are 3.28 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to one Sr, three equivalent Mg, and six equivalent Al atoms. All Mg–Mg bond lengths are 3.04 Å. All Mg–Al bond lengths are 3.22 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are two shorter (3.12 Å) and four longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.86–3.18 Å. Al is bonded in a 11-coordinate geometry to one Sr, seven Mg, and three equivalent Al atoms. There are one shorter (2.74 Å) and two longer (2.84 Å) Al–Al bond lengths.
DOI: 10.17188/1730299
title: Materials Data on TiV3Sb2(PO4)6 by Materials Project

description: TiV3Sb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.08 Å) Ti–O bond length. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.12 Å) V–O bond lengths. In the second V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.11 Å) V–O bond lengths. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.12 Å) V–O bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.32 Å) and three longer (2.44 Å) Sb–O bond lengths. In the second Sb site, Sb is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.26 Å) and three longer (2.44 Å) Sb–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 a cornercorner with one TiO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. 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 bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Sb, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.67+, one Sb, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V+4.67+, one Sb, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.67+ and one P5+ atom.
DOI: 10.17188/1730300
title: Materials Data on Nd2SeOF2 by Materials Project

description: Nd2SeOF2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 4-coordinate geometry to four equivalent Se2-, three equivalent O2-, and one F1- atom. There are two shorter (3.13 Å) and two longer (3.17 Å) Nd–Se bond lengths. There are one shorter (2.36 Å) and two longer (2.37 Å) Nd–O bond lengths. The Nd–F bond length is 2.50 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent Se2-, one O2-, and six F1- atoms. Both Nd–Se bond lengths are 3.16 Å. The Nd–O bond length is 2.36 Å. There are a spread of Nd–F bond distances ranging from 2.46–2.53 Å. Se2- is bonded in a 6-coordinate geometry to six Nd3+ atoms. O2- is bonded to four Nd3+ atoms to form distorted ONd4 tetrahedra that share corners with two equivalent ONd4 tetrahedra, corners with two equivalent FNd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with two equivalent FNd4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Nd3+ atoms. In the second F1- site, F1- is bonded to four Nd3+ atoms to form distorted FNd4 tetrahedra that share corners with two equivalent ONd4 tetrahedra, corners with six equivalent FNd4 tetrahedra, and edges with two equivalent ONd4 tetrahedra.
DOI: 10.17188/1730301
title: Materials Data on Mo2HO6 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: 10.17188/1730302
title: Materials Data on Fe2NiB by Materials Project

description: Fe2NiB crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to three equivalent Ni and four equivalent B atoms. There are a spread of Fe–Ni bond distances ranging from 2.42–2.49 Å. There are a spread of Fe–B bond distances ranging from 2.15–2.19 Å. In the second Fe site, Fe is bonded in a 2-coordinate geometry to five equivalent Ni and two equivalent B atoms. There are a spread of Fe–Ni bond distances ranging from 2.40–2.68 Å. There are one shorter (2.14 Å) and one longer (2.19 Å) Fe–B bond lengths. Ni is bonded in a 2-coordinate geometry to eight Fe, two equivalent Ni, and three equivalent B atoms. Both Ni–Ni bond lengths are 2.50 Å. There are a spread of Ni–B bond distances ranging from 2.09–2.37 Å. B is bonded in a 9-coordinate geometry to six Fe and three equivalent Ni atoms.
DOI: 10.17188/1730303
title: Materials Data on TbCu4Ag by Materials Project

description: TbCu4Ag crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to four equivalent Ag and twelve equivalent Cu atoms. All Tb–Ag bond lengths are 3.10 Å. All Tb–Cu bond lengths are 2.97 Å. Ag is bonded in a 4-coordinate geometry to four equivalent Tb and twelve equivalent Cu atoms. All Ag–Cu bond lengths are 2.96 Å. Cu is bonded to three equivalent Tb, three equivalent Ag, and six equivalent Cu atoms to form a mixture of corner, edge, and face-sharing CuTb3Cu6Ag3 cuboctahedra. There are three shorter (2.50 Å) and three longer (2.55 Å) Cu–Cu bond lengths.
DOI: 10.17188/1730305
title: Materials Data on AlOF3 by Materials Project

description: AlOF3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Al is bonded to six F atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.78 Å) and four longer (1.98 Å) Al–F bond length. O is bonded in a square co-planar geometry to four equivalent F atoms. All O–F bond lengths are 1.98 Å. There are two inequivalent F sites. In the first F site, F is bonded in a linear geometry to two equivalent Al atoms. In the second F site, F is bonded in a linear geometry to two equivalent Al and two equivalent O atoms.
DOI: 10.17188/1730306
title: Materials Data on MgCd by Materials Project

description: MgCd is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mg is bonded to four equivalent Cd atoms to form corner-sharing MgCd4 tetrahedra. There are one shorter (2.86 Å) and three longer (2.88 Å) Mg–Cd bond lengths. Cd is bonded to four equivalent Mg atoms to form corner-sharing CdMg4 tetrahedra.
DOI: 10.17188/1730307
title: Materials Data on PtN2(ClO)2 by Materials Project

description: PtN2(OCl)2 crystallizes in the tetragonal P4_2/n space group. The structure is one-dimensional and consists of four PtN2(OCl)2 ribbons oriented in the (0, 1, 0) direction. Pt4+ is bonded in a distorted trigonal pyramidal geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Pt–O bond lengths are 2.02 Å. Both Pt–Cl bond lengths are 2.29 Å. N1+ is bonded in an L-shaped geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.55 Å. O2- is bonded in a distorted trigonal planar geometry to one Pt4+ and two equivalent N1+ atoms. Cl1- is bonded in a single-bond geometry to one Pt4+ atom.
DOI: 10.17188/1730308
title: Materials Data on Fe(CN)6 by Materials Project

description: Fe(CN)6 is beta Sn-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ferrocyanic acid molecules. Fe2+ is bonded in an octahedral geometry to six C+2.67+ atoms. There are a spread of Fe–C bond distances ranging from 1.90–1.92 Å. There are three inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Fe2+ and one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C+2.67+ atom. In the second N3- site, N3- is bonded in a single-bond geometry to one C+2.67+ atom. In the third N3- site, N3- is bonded in a single-bond geometry to one C+2.67+ atom.
DOI: 10.17188/1730310
title: Materials Data on BaLiCrF6 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: 10.17188/1730311
title: Materials Data on H3S by Materials Project

description: SH3 is Khatyrkite-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four hydrogen molecules and eight hydrogen sulfide molecules.
DOI: 10.17188/1730312
title: Materials Data on Y2GaN3 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: 10.17188/1730313
title: Materials Data on Cr3NiSb4 by Materials Project

description: Cr3NiSb4 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six equivalent Sb+2.75- atoms to form a mixture of edge, corner, and face-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–Sb bond lengths are 2.74 Å. In the second Cr3+ site, Cr3+ is bonded to six Sb+2.75- atoms to form CrSb6 octahedra that share corners with six equivalent CrSb6 octahedra, corners with six equivalent NiSb6 octahedra, edges with six equivalent CrSb6 octahedra, a faceface with one CrSb6 octahedra, and a faceface with one NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.76 Å) and three longer (2.77 Å) Cr–Sb bond lengths. Ni2+ is bonded to six equivalent Sb+2.75- atoms to form NiSb6 octahedra that share corners with twelve equivalent CrSb6 octahedra, edges with six equivalent NiSb6 octahedra, and faces with two equivalent CrSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–Sb bond lengths are 2.65 Å. There are two inequivalent Sb+2.75- sites. In the first Sb+2.75- site, Sb+2.75- is bonded in a 6-coordinate geometry to three equivalent Cr3+ and three equivalent Ni2+ atoms. In the second Sb+2.75- site, Sb+2.75- is bonded in a 6-coordinate geometry to six Cr3+ atoms.
DOI: 10.17188/1730314
title: Materials Data on Nb4CrSi3 by Materials Project

description: Nb4CrSi3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Nb+2.25+ is bonded to six Si4- atoms to form a mixture of distorted corner, edge, and face-sharing NbSi6 pentagonal pyramids. There are a spread of Nb–Si bond distances ranging from 2.64–2.87 Å. Cr3+ is bonded in a 6-coordinate geometry to two equivalent Cr3+ and four equivalent Si4- atoms. Both Cr–Cr bond lengths are 2.48 Å. All Cr–Si bond lengths are 2.49 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent Nb+2.25+ and two equivalent Cr3+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent Nb+2.25+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.48 Å.
DOI: 10.17188/1730315
title: Materials Data on V3O8 by Materials Project

description: V3O8 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one V3O8 sheet oriented in the (0, 0, 1) direction. there are two inequivalent V sites. In the first V site, V is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.93 Å) and two longer (2.10 Å) V–O bond lengths. In the second V site, V is bonded to five O atoms to form a mixture of distorted corner and edge-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.60–2.01 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one V and one O atom. The O–O bond length is 1.46 Å. In the second O site, O is bonded in a 1-coordinate geometry to two V and one O atom. In the third O site, O is bonded in a single-bond geometry to one V atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent V atoms.
DOI: 10.17188/1730316
title: Materials Data on VBiPbO5 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: 10.17188/1730317
title: Materials Data on Cs2Mo7O22 by Materials Project

description: Cs2Mo7O22 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.04–3.64 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.32 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.41 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.58 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.52 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Mo6+ atoms.
DOI: 10.17188/1730318
title: Materials Data on NiH12(BrO7)2 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: 10.17188/1730320
title: Materials Data on Hf4FeP by Materials Project

description: Hf4FeP crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. Hf is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent P atoms. Both Hf–Fe bond lengths are 2.66 Å. Both Hf–P bond lengths are 2.75 Å. Fe is bonded in a 10-coordinate geometry to eight equivalent Hf atoms. P is bonded in a 8-coordinate geometry to eight equivalent Hf atoms.
DOI: 10.17188/1730321
title: Materials Data on Li3FeB8O15 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: 10.17188/1730322
title: Materials Data on LiAl2Au by Materials Project

description: LiAuAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to six equivalent Au and eight equivalent Al atoms. All Li–Au bond lengths are 3.13 Å. All Li–Al bond lengths are 2.71 Å. Au is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent Al atoms. All Au–Al bond lengths are 2.71 Å. Al is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Au atoms.
DOI: 10.17188/1730323
title: Materials Data on PuB4Ru by Materials Project

description: PuRuB4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pu3+ is bonded in a 2-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Pu–B bond distances ranging from 2.64–2.76 Å. Ru3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Ru–B bond distances ranging from 2.27–2.38 Å. There are three inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Pu3+, two equivalent Ru3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.76–1.87 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Pu3+, two equivalent Ru3+, and three B+1.50- atoms. The B–B bond length is 1.82 Å. In the third B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Pu3+, four equivalent Ru3+, and three B+1.50- atoms. The B–B bond length is 1.73 Å.