cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716264
title: Materials Data on NaMnPCO7 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: 10.17188/1716266
title: Materials Data on Sr21Co14O43 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: 10.17188/1716267
title: Materials Data on Ho2(B2Rh3)3 by Materials Project

description: Ho2(Rh3B2)3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to one Ho, twelve Rh, and six equivalent B atoms. The Ho–Ho bond length is 3.50 Å. There are six shorter (3.01 Å) and six longer (3.30 Å) Ho–Rh bond lengths. All Ho–B bond lengths are 3.24 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Ho and four B atoms. There are two shorter (2.14 Å) and two longer (2.16 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Ho and four equivalent B atoms. All Rh–B bond lengths are 2.16 Å. There are two inequivalent B sites. In the first B site, B is bonded to six equivalent Rh atoms to form distorted edge-sharing BRh6 pentagonal pyramids. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ho and six Rh atoms.
DOI: 10.17188/1716268
title: Materials Data on Li8(CoO2)5 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: 10.17188/1716269
title: Materials Data on Ho2CdS4 by Materials Project

description: CdHo2S4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to four S2- atoms to form HoS4 tetrahedra that share corners with six equivalent HoS6 octahedra and corners with six equivalent CdS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are two shorter (2.60 Å) and two longer (2.61 Å) Ho–S bond lengths. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with six equivalent HoS4 tetrahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent CdS6 octahedra. There are four shorter (2.74 Å) and two longer (2.75 Å) Ho–S bond lengths. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with six equivalent HoS4 tetrahedra, edges with two equivalent CdS6 octahedra, and edges with four equivalent HoS6 octahedra. There are four shorter (2.74 Å) and two longer (2.79 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Ho3+ and one Cd2+ atom. In the second S2- site, S2- is bonded to two Ho3+ and two equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing SHo2Cd2 trigonal pyramids.
DOI: 10.17188/1716270
title: Materials Data on Nb2ReMo by Materials Project

description: Nb2MoRe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2MoRe ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one Mo and one Re atom. The Nb–Mo bond length is 2.29 Å. The Nb–Re bond length is 2.31 Å. Mo is bonded in a linear geometry to two equivalent Nb atoms. Re is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1716271
title: Materials Data on Sm3Ti4CoO14 by Materials Project

description: Sm3Ti4CoO14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm3+ is bonded to eight O2- atoms to form SmO8 hexagonal bipyramids that share edges with four equivalent SmO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.32–2.52 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. All Ti–O bond lengths are 1.97 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four equivalent SmO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–50°. There is two shorter (1.96 Å) and four longer (1.97 Å) Ti–O bond length. Co3+ is bonded in a distorted linear geometry to eight O2- atoms. There are two shorter (1.93 Å) and six longer (2.61 Å) Co–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Sm3+ and one Co3+ atom to form corner-sharing OSm3Co tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sm3+, two equivalent Ti4+, and one Co3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two Ti4+ atoms.
DOI: 10.17188/1716272
title: Materials Data on CoF3 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: 10.17188/1716273
title: Materials Data on Sc3Nb3(B2Ru5)2 by Materials Project

description: Sc3Nb3(Ru5B2)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to ten Ru and three B atoms. There are a spread of Sc–Ru bond distances ranging from 2.85–2.98 Å. There are one shorter (2.73 Å) and two longer (2.87 Å) Sc–B bond lengths. In the second Sc site, Sc is bonded in a 9-coordinate geometry to ten Ru and three B atoms. There are a spread of Sc–Ru bond distances ranging from 2.81–3.05 Å. There are a spread of Sc–B bond distances ranging from 2.73–2.86 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a body-centered cubic geometry to eight Ru atoms. There are four shorter (2.66 Å) and four longer (2.67 Å) Nb–Ru bond lengths. In the second Nb site, Nb is bonded in a 11-coordinate geometry to ten Ru and three B atoms. There are a spread of Nb–Ru bond distances ranging from 2.77–2.92 Å. There are one shorter (2.76 Å) and two longer (2.87 Å) Nb–B bond lengths. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four B atoms. There are two shorter (2.21 Å) and two longer (2.25 Å) Ru–B bond lengths. In the second Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, two equivalent Nb, and four equivalent B atoms. All Ru–B bond lengths are 2.24 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.23 Å. In the fourth Ru site, Ru is bonded in a 8-coordinate geometry to four Sc, two equivalent Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.22 Å. In the fifth Ru site, Ru is bonded in a 8-coordinate geometry to two equivalent Sc, four Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.22 Å. In the sixth Ru site, Ru is bonded in a 8-coordinate geometry to four Sc, two equivalent Nb, and two equivalent B atoms. Both Ru–B bond lengths are 2.21 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to two equivalent Sc, one Nb, and six Ru atoms. In the second B site, B is bonded in a 9-coordinate geometry to three Sc and six Ru atoms. In the third B site, B is bonded in a 9-coordinate geometry to two Sc, one Nb, and six Ru atoms.
DOI: 10.17188/1716274
title: Materials Data on Cd3Bi by Materials Project

description: Cd3Bi is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to eight Cd and four equivalent Bi atoms to form distorted CdCd8Bi4 cuboctahedra that share corners with twelve equivalent CdCd8Bi4 cuboctahedra, edges with eight equivalent BiCd12 cuboctahedra, edges with sixteen CdCd8Bi4 cuboctahedra, faces with four equivalent BiCd12 cuboctahedra, and faces with fourteen CdCd8Bi4 cuboctahedra. There are four shorter (3.30 Å) and four longer (3.36 Å) Cd–Cd bond lengths. All Cd–Bi bond lengths are 3.30 Å. In the second Cd site, Cd is bonded to eight equivalent Cd and four equivalent Bi atoms to form CdCd8Bi4 cuboctahedra that share corners with four equivalent CdCd8Bi4 cuboctahedra, corners with eight equivalent BiCd12 cuboctahedra, edges with twenty-four CdCd8Bi4 cuboctahedra, faces with six equivalent BiCd12 cuboctahedra, and faces with twelve CdCd8Bi4 cuboctahedra. All Cd–Bi bond lengths are 3.36 Å. Bi is bonded to twelve Cd atoms to form BiCd12 cuboctahedra that share corners with four equivalent BiCd12 cuboctahedra, corners with eight equivalent CdCd8Bi4 cuboctahedra, edges with eight equivalent BiCd12 cuboctahedra, edges with sixteen equivalent CdCd8Bi4 cuboctahedra, faces with four equivalent BiCd12 cuboctahedra, and faces with fourteen CdCd8Bi4 cuboctahedra.
DOI: 10.17188/1716275
title: Materials Data on TiCuGe by Materials Project

description: TiCuGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to six equivalent Cu and five equivalent Ge atoms. There are a spread of Ti–Cu bond distances ranging from 2.89–2.96 Å. There are a spread of Ti–Ge bond distances ranging from 2.65–2.74 Å. Cu is bonded in a 12-coordinate geometry to six equivalent Ti, two equivalent Cu, and four equivalent Ge atoms. Both Cu–Cu bond lengths are 2.83 Å. There are three shorter (2.41 Å) and one longer (2.49 Å) Cu–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to five equivalent Ti and four equivalent Cu atoms.
DOI: 10.17188/1716276
title: Materials Data on Si3Ru2 by Materials Project

description: Ru2Si3 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two Ru2Si3 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a distorted rectangular see-saw-like geometry to four Si+1.33- atoms. All Ru–Si bond lengths are 2.56 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted see-saw-like geometry to four Si+1.33- atoms. There are two shorter (2.33 Å) and two longer (2.42 Å) Ru–Si bond lengths. In the third Ru2+ site, Ru2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Ru–Si bond distances ranging from 2.39–2.51 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 4-coordinate geometry to four Ru2+ atoms. In the second Si+1.33- site, Si+1.33- is bonded in a 3-coordinate geometry to three Ru2+ atoms. In the third Si+1.33- site, Si+1.33- is bonded in a 4-coordinate geometry to two equivalent Ru2+ atoms.
DOI: 10.17188/1716277
title: Materials Data on FeSnO3 by Materials Project

description: FeSnO3 is Ilmenite structured and crystallizes in the triclinic P1 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 distorted FeO6 octahedra that share corners with nine SnO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Fe–O bond distances ranging from 2.06–2.36 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine SnO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Fe–O bond distances ranging from 2.07–2.36 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 nine FeO6 octahedra, edges with three equivalent SnO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Sn–O bond distances ranging from 2.07–2.16 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with nine FeO6 octahedra, edges with three equivalent SnO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Sn–O bond distances ranging from 2.07–2.16 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Fe2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OFe2Sn2 trigonal pyramids. In the second O2- site, O2- is bonded to two Fe2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OFe2Sn2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe2+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe2+ and two Sn4+ atoms. In the fifth O2- site, O2- is bonded to two Fe2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OFe2Sn2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Fe2+ and two Sn4+ atoms to form a mixture of distorted edge and corner-sharing OFe2Sn2 trigonal pyramids.
DOI: 10.17188/1716278
title: Materials Data on VCo3O8 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: 10.17188/1716279
title: Materials Data on VH2O3 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: 10.17188/1716280
title: Materials Data on HoAsS by Materials Project

description: HoAsS is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent S2- atoms. There are a spread of Ho–As bond distances ranging from 3.10–3.16 Å. There are four shorter (2.79 Å) and one longer (2.84 Å) Ho–S bond lengths. As1- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.54–2.87 Å. S2- is bonded to five equivalent Ho3+ atoms to form a mixture of distorted corner and edge-sharing SHo5 trigonal bipyramids.
DOI: 10.17188/1716281
title: Materials Data on KInBr3 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: 10.17188/1716282
title: Materials Data on KH4PbI3O2 by Materials Project

description: KPbH2OI3H2O crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional and consists of four water molecules and one KPbH2OI3 framework. In the KPbH2OI3 framework, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and six I1- atoms. Both K–O bond lengths are 2.86 Å. There are a spread of K–I bond distances ranging from 3.72–4.08 Å. Pb2+ is bonded to six I1- atoms to form edge-sharing PbI6 octahedra. There are a spread of Pb–I bond distances ranging from 3.07–3.50 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two H1+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent K1+ and one Pb2+ atom to form a mixture of distorted edge and corner-sharing IK4Pb square pyramids. In the second I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1716283
title: Materials Data on CsVF4 by Materials Project

description: CsVF4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.10–3.35 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.15–3.55 Å. V3+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of V–F bond distances ranging from 1.93–2.02 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent V3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent V3+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one V3+ atom.
DOI: 10.17188/1716284
title: Materials Data on CrP2O7 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: 10.17188/1716285
title: Materials Data on Li3FeO4 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: 10.17188/1716286
title: Materials Data on ZnCd3GeS6 by Materials Project

description: Cd3ZnGeS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Cd–S bond distances ranging from 2.59–3.26 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and corners with three equivalent ZnS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.59–2.61 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and corners with three equivalent ZnS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.67 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent GeS4 tetrahedra and corners with six CdS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.39–2.47 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with four CdS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.20–2.24 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to three Cd2+ and one Zn2+ atom to form corner-sharing SZnCd3 tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the third S2- site, S2- is bonded to three Cd2+ and one Zn2+ atom to form distorted corner-sharing SZnCd3 tetrahedra. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two Cd2+, one Zn2+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Cd2+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Cd2+, one Zn2+, and one Ge4+ atom.
DOI: 10.17188/1716287
title: Materials Data on SrEuIn2 by Materials Project

description: SrEuIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Sr–In bond lengths are 3.45 Å. Eu is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Eu–In bond lengths are 3.45 Å. In is bonded in a body-centered cubic geometry to four equivalent Sr and four equivalent Eu atoms.
DOI: 10.17188/1716288
title: Materials Data on CaRhO3 by Materials Project

description: CaRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.73 Å. Rh4+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Rh–O bond distances ranging from 2.03–2.05 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Rh4+ atoms to form distorted corner-sharing OCa2Rh2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two equivalent Rh4+ atoms.
DOI: 10.17188/1716291
title: Materials Data on Rb2LiErCl6 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