cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1687259
title: Materials Data on SbPbO3 by Materials Project

description: PbSbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one lead molecule and one SbO3 framework. In the SbO3 framework, Sb is bonded to six equivalent O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.11 Å. O is bonded in a linear geometry to two equivalent Sb atoms.
DOI: 10.17188/1687260
title: Materials Data on CsFeAgF6 by Materials Project

description: CsFeAgF6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Cs–F bond distances ranging from 3.23–3.41 Å. Fe3+ is bonded to six F1- atoms to form FeF6 octahedra that share corners with two equivalent FeF6 octahedra and corners with four equivalent AgF6 octahedra. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of Fe–F bond distances ranging from 1.95–1.99 Å. Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with two equivalent AgF6 octahedra and corners with four equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Ag–F bond distances ranging from 2.06–2.38 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ag2+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Fe3+, and one Ag2+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Fe3+, and one Ag2+ atom.
DOI: 10.17188/1687261
title: Materials Data on K2MoS3O by Materials Project

description: K2MoS3O crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to seven S2- and two equivalent O2- atoms. There are a spread of K–S bond distances ranging from 3.40–3.83 Å. There are one shorter (2.97 Å) and one longer (3.02 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.85 Å. Mo6+ is bonded in a tetrahedral geometry to three S2- and one O2- atom. All Mo–S bond lengths are 2.22 Å. The Mo–O bond length is 1.77 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom. O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Mo6+ atom.
DOI: 10.17188/1687262
title: Materials Data on Na2ZnFe2(PO4)3 by Materials Project

description: Na2Fe2Zn(PO4)3 is Esseneite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.94 Å. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.13–2.24 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 two equivalent ZnO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There is two shorter (1.54 Å) and two longer (1.57 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 two equivalent ZnO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Fe+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe+2.50+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Fe+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe+2.50+, one Zn2+, and one P5+ atom.
DOI: 10.17188/1687263
title: Materials Data on Mn2As2O7 by Materials Project

description: Mn2As2O7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with six AsO4 tetrahedra and edges with three equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.39 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six AsO4 tetrahedra and edges with three equivalent MnO6 pentagonal pyramids. There are a spread of Mn–O bond distances ranging from 2.15–2.30 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent MnO6 pentagonal pyramids, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of As–O bond distances ranging from 1.70–1.76 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent MnO6 pentagonal pyramids, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two As5+ atoms.
DOI: 10.17188/1687264
title: Materials Data on Ta4CoNi by Materials Project

description: Ta4CoNi is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Ta is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Ni atoms. Both Ta–Co bond lengths are 2.63 Å. Both Ta–Ni bond lengths are 2.63 Å. Co is bonded in a distorted q6 geometry to eight equivalent Ta and two equivalent Ni atoms. Both Co–Ni bond lengths are 2.46 Å. Ni is bonded in a 10-coordinate geometry to eight equivalent Ta and two equivalent Co atoms.
DOI: 10.17188/1687265
title: Materials Data on MgGaMoS4 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: 10.17188/1687266
title: Materials Data on Mn(VSi3)2 by Materials Project

description: Mn(VSi3)2 is Titanium Disilicide-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. V3+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of V–Si bond distances ranging from 2.47–2.60 Å. Mn2+ is bonded in a distorted q6 geometry to ten Si+1.33- atoms. There are a spread of Mn–Si bond distances ranging from 2.48–2.62 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to two equivalent V3+, three equivalent Mn2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.60 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to four equivalent V3+, one Mn2+, and five Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.63 Å.
DOI: 10.17188/1687267
title: Materials Data on TbCu(WO4)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: 10.17188/1687268
title: Materials Data on Sm9(Ni13P6)2 by Materials Project

description: Sm9(Ni13P6)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Sm–Ni bond distances ranging from 2.91–3.18 Å. All Sm–P bond lengths are 3.10 Å. In the second Sm site, Sm is bonded in a 10-coordinate geometry to ten Ni and four equivalent P atoms. There are a spread of Sm–Ni bond distances ranging from 3.02–3.12 Å. All Sm–P bond lengths are 2.97 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.12 Å. There are two shorter (2.94 Å) and four longer (2.99 Å) Sm–P bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to six equivalent Sm and three equivalent P atoms. All Ni–P bond lengths are 2.30 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ni atoms. All Ni–Ni bond lengths are 2.41 Å. In the third Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiSm4P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Sm, four equivalent Ni, and one P atom. All Ni–Ni bond lengths are 2.48 Å. The Ni–P bond length is 2.16 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Sm and eight Ni atoms. There are two shorter (2.40 Å) and two longer (2.49 Å) Ni–Ni bond lengths. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to six Sm, one Ni, and two equivalent P atoms. Both Ni–P bond lengths are 2.26 Å. In the seventh Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted corner, edge, and face-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.35 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. There are one shorter (2.25 Å) and two longer (2.37 Å) Ni–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four equivalent Sm and five Ni atoms.
DOI: 10.17188/1687269
title: Materials Data on Li2V4CrCuO12 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: 10.17188/1687270
title: Materials Data on Li2Ni3(BO3)3 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: 10.17188/1687271
title: Materials Data on Sr3Ca by Materials Project

description: Sr3Ca is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Ca atoms to form SrSr8Ca4 cuboctahedra that share corners with four equivalent CaSr12 cuboctahedra, corners with fourteen equivalent SrSr8Ca4 cuboctahedra, edges with six equivalent CaSr12 cuboctahedra, edges with twelve equivalent SrSr8Ca4 cuboctahedra, faces with four equivalent CaSr12 cuboctahedra, and faces with sixteen equivalent SrSr8Ca4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.12–4.22 Å. All Sr–Ca bond lengths are 4.17 Å. Ca is bonded to twelve equivalent Sr atoms to form CaSr12 cuboctahedra that share corners with six equivalent CaSr12 cuboctahedra, corners with twelve equivalent SrSr8Ca4 cuboctahedra, edges with eighteen equivalent SrSr8Ca4 cuboctahedra, faces with eight equivalent CaSr12 cuboctahedra, and faces with twelve equivalent SrSr8Ca4 cuboctahedra.
DOI: 10.17188/1687272
title: Materials Data on RbFe(MoO4)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: 10.17188/1687273
title: Materials Data on CaV4O6 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: 10.17188/1687274
title: Materials Data on LiNi(PO3)3 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: 10.17188/1687275
title: Materials Data on Sr3Ca5Mn8O21 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: 10.17188/1687277
title: Materials Data on FeBP(HO3)2 by Materials Project

description: FeBP(HO3)2 crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.21 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent BO4 tetrahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.15–2.24 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–61°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. 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 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Fe2+, one B3+, and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+, one B3+, and one H1+ atom.
DOI: 10.17188/1687278
title: Materials Data on VH4(CO3)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: 10.17188/1687279
title: Materials Data on Tl3(SO4)2 by Materials Project

description: Tl3(SO4)2 crystallizes in the monoclinic C2 space group. The structure is two-dimensional and consists of one Tl3(SO4)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Tl sites. In the first Tl site, Tl is bonded to six O atoms to form distorted TlO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.64–2.72 Å. In the second Tl site, Tl is bonded in a single-bond geometry to one O atom. The Tl–O bond length is 2.61 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There is one shorter (1.47 Å) and three longer (1.51 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Tl and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Tl and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Tl and one S atom. In the fourth O site, O is bonded in a distorted linear geometry to one Tl and one S atom.
DOI: 10.17188/1687280
title: Materials Data on LiY2Tl by Materials Project

description: LiY2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent Y atoms. All Li–Y bond lengths are 3.25 Å. Y is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Tl atoms. All Y–Tl bond lengths are 3.25 Å. Tl is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1687281
title: Materials Data on CeSO6 by Materials Project

description: CeSO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ce–O bond distances ranging from 2.24–2.73 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ce and one S atom. In the third O site, O is bonded in a 2-coordinate geometry to one Ce and one S atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ce and one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Ce atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ce atoms.
DOI: 10.17188/1687282
title: Materials Data on V2O3 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: 10.17188/1687283
title: Materials Data on Ho3Ni by Materials Project

description: Ho3Ni is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ho3Ni sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted water-like geometry to two equivalent Ni atoms. There are one shorter (2.74 Å) and one longer (2.82 Å) Ho–Ni bond lengths. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Ni atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Ho–Ni bond lengths. Ni is bonded in a 6-coordinate geometry to six Ho atoms.
DOI: 10.17188/1687284
title: Materials Data on Ca3RhN3 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: 10.17188/1687285
title: Materials Data on ZrPRh by Materials Project

description: ZrRhP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent P atoms. There are a spread of Zr–Rh bond distances ranging from 2.93–3.08 Å. There are a spread of Zr–P bond distances ranging from 2.72–2.78 Å. Rh is bonded in a 12-coordinate geometry to six equivalent Zr, two equivalent Rh, and four equivalent P atoms. Both Rh–Rh bond lengths are 2.84 Å. There are a spread of Rh–P bond distances ranging from 2.43–2.54 Å. P is bonded in a 9-coordinate geometry to five equivalent Zr and four equivalent Rh atoms.