cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1667045
title: Materials Data on Ta2(SiMo)3 by Materials Project

description: Ta2(MoSi)3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ta3+ is bonded to six Si4- atoms to form distorted TaSi6 pentagonal pyramids that share corners with six equivalent TaSi6 pentagonal pyramids, corners with nine equivalent MoSi6 pentagonal pyramids, corners with four equivalent MoSi4 tetrahedra, edges with three equivalent TaSi6 pentagonal pyramids, edges with two equivalent MoSi4 tetrahedra, faces with two equivalent TaSi6 pentagonal pyramids, and faces with five equivalent MoSi6 pentagonal pyramids. There are a spread of Ta–Si bond distances ranging from 2.59–2.87 Å. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with six equivalent MoSi6 pentagonal pyramids, corners with nine equivalent TaSi6 pentagonal pyramids, corners with four equivalent MoSi4 tetrahedra, edges with three equivalent MoSi6 pentagonal pyramids, edges with two equivalent MoSi4 tetrahedra, faces with two equivalent MoSi6 pentagonal pyramids, and faces with five equivalent TaSi6 pentagonal pyramids. There are a spread of Mo–Si bond distances ranging from 2.59–2.90 Å. In the second Mo2+ site, Mo2+ is bonded to four equivalent Si4- atoms to form MoSi4 tetrahedra that share corners with eight equivalent TaSi6 pentagonal pyramids, corners with eight equivalent MoSi6 pentagonal pyramids, edges with four equivalent TaSi6 pentagonal pyramids, edges with four equivalent MoSi6 pentagonal pyramids, and edges with two equivalent MoSi4 tetrahedra. All Mo–Si bond lengths are 2.61 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent Ta3+, four equivalent Mo2+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.52 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to four equivalent Ta3+ and six Mo2+ atoms.
DOI: 10.17188/1667046
title: Materials Data on BaHfF6 by Materials Project

description: BaHfF6 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–2.98 Å. Hf4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.03 Å) and four longer (2.24 Å) Hf–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Hf4+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Hf4+ atoms.
DOI: 10.17188/1667047
title: Materials Data on Na2Ga2GeS6 by Materials Project

description: Na2Ga2GeS6 is Chalcostibite-derived structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.81–2.96 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent GaS4 tetrahedra and corners with two equivalent GeS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.27–2.33 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra. There are two shorter (2.23 Å) and two longer (2.25 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Ga3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two equivalent Ga3+ atoms. In the third S2- site, S2- is bonded to two equivalent Na1+, one Ga3+, and one Ge4+ atom to form corner-sharing SNa2GaGe tetrahedra.
DOI: 10.17188/1667048
title: Materials Data on TaVMo2 by Materials Project

description: TaVMo2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two TaVMo2 ribbons oriented in the (1, 0, 0) direction. Ta is bonded in a linear geometry to two equivalent Mo atoms. Both Ta–Mo bond lengths are 2.31 Å. V is bonded in a linear geometry to two equivalent Mo atoms. Both V–Mo bond lengths are 2.24 Å. Mo is bonded in a linear geometry to one Ta and one V atom.
DOI: 10.17188/1667049
title: Materials Data on AsH3C(OF3)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: 10.17188/1667050
title: Materials Data on Gd2Mo(SeO4)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: 10.17188/1667052
title: Materials Data on Zr2TcNi by Materials Project

description: Zr2TcNi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2TcNi ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Tc and one Ni atom. The Zr–Tc bond length is 2.20 Å. The Zr–Ni bond length is 2.29 Å. Tc is bonded in a linear geometry to two equivalent Zr atoms. Ni is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1667054
title: Materials Data on SnGeO3 by Materials Project

description: SnGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sn2+ is bonded to twelve equivalent O2- atoms to form SnO12 cuboctahedra that share corners with twelve equivalent SnO12 cuboctahedra, faces with six equivalent SnO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Sn–O bond lengths are 2.73 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent SnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.93 Å. O2- is bonded in a linear geometry to four equivalent Sn2+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1667055
title: Materials Data on Mn2Co3Te3O16 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: 10.17188/1667056
title: Materials Data on NaHF2 by Materials Project

description: NaHF2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Na–F bond distances ranging from 2.30–2.48 Å. H1+ is bonded in a linear geometry to two F1- atoms. There is one shorter (1.14 Å) and one longer (1.15 Å) H–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one H1+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one H1+ atom.
DOI: 10.17188/1667058
title: Materials Data on Mg3SO9 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: 10.17188/1667060
title: Materials Data on NbBiO3 by Materials Project

description: BiNbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent BiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.05 Å. Bi3+ is bonded to twelve equivalent O2- atoms to form BiO12 cuboctahedra that share corners with twelve equivalent BiO12 cuboctahedra, faces with six equivalent BiO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. All Bi–O bond lengths are 2.91 Å. O2- is bonded in a distorted linear geometry to two equivalent Nb3+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1667061
title: Materials Data on V16FeO41 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: 10.17188/1667062
title: Materials Data on Na5Cr2P(CO4)4 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: 10.17188/1667063
title: Materials Data on Li2VO3F 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: 10.17188/1667065
title: Materials Data on NaDyCl4 by Materials Project

description: NaDyCl4 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.80–3.30 Å. Dy3+ is bonded to seven Cl1- atoms to form distorted edge-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.59–2.81 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Dy3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Dy2 trigonal pyramids. In the third Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ClNa2Dy2 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Dy3+ atoms.
DOI: 10.17188/1667066
title: Materials Data on LiFeSiO4 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: 10.17188/1667067
title: Materials Data on Rb5FeO4 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: 10.17188/1667068
title: Materials Data on AlGaIr2 by Materials Project

description: Ir2GaAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ir is bonded in a body-centered cubic geometry to four equivalent Ga and four equivalent Al atoms. All Ir–Ga bond lengths are 2.63 Å. All Ir–Al bond lengths are 2.63 Å. Ga is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Ir atoms.
DOI: 10.17188/1667069
title: Materials Data on CaInPd2 by Materials Project

description: CaPd2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Ca–Pd bond lengths are 2.95 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent In atoms. All Pd–In bond lengths are 2.95 Å. In is bonded in a distorted body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1667070
title: Materials Data on Hf6Be15Ni8 by Materials Project

description: Be15Hf6Ni8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to four equivalent Be, four equivalent Hf, and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing BeHf4Be4Ni4 cuboctahedra. All Be–Be bond lengths are 2.24 Å. All Be–Hf bond lengths are 2.77 Å. All Be–Ni bond lengths are 2.38 Å. In the second Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Be–Ni bond lengths are 2.35 Å. In the third Be site, Be is bonded in a 12-coordinate geometry to six Be, three equivalent Hf, and three equivalent Ni atoms. All Be–Be bond lengths are 2.27 Å. All Be–Hf bond lengths are 2.76 Å. All Be–Ni bond lengths are 2.33 Å. Hf is bonded in a 12-coordinate geometry to eight Be and four equivalent Ni atoms. All Hf–Ni bond lengths are 2.65 Å. Ni is bonded in a 10-coordinate geometry to seven Be and three equivalent Hf atoms.
DOI: 10.17188/1667071
title: Materials Data on NaCoBP2H4O11 by Materials Project

description: NaCoBP2H4O11 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.60 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.18 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.50 Å) B–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of P–O bond distances ranging from 1.53–1.59 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one B3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Co4+, and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Na1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Co4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+ and one P5+ atom.
DOI: 10.17188/1667072
title: Materials Data on Eu3In by Materials Project

description: Eu3In is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to eight equivalent Eu and four equivalent In atoms. There are a spread of Eu–Eu bond distances ranging from 3.54–3.91 Å. There are two shorter (3.55 Å) and two longer (3.73 Å) Eu–In bond lengths. In is bonded to twelve equivalent Eu atoms to form a mixture of corner and face-sharing InEu12 cuboctahedra.
DOI: 10.17188/1667073
title: Materials Data on Li4Mn2Cr3Sb3O16 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: 10.17188/1667074
title: Materials Data on CsK3 by Materials Project

description: CsK3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to eight equivalent K atoms. All Cs–K bond lengths are 4.77 Å. There are two inequivalent K sites. In the first K site, K is bonded in a distorted body-centered cubic geometry to four equivalent Cs and four equivalent K atoms. All K–K bond lengths are 4.77 Å. In the second K site, K is bonded in a body-centered cubic geometry to eight equivalent K atoms.
DOI: 10.17188/1667076
title: Materials Data on Sr2HgSb by Materials Project

description: Sr2HgSb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2HgSb ribbons oriented in the (0, 1, 0) direction. Sr is bonded in a linear geometry to one Hg and one Sb atom. The Sr–Hg bond length is 3.49 Å. The Sr–Sb bond length is 2.95 Å. Hg is bonded in a linear geometry to two equivalent Sr atoms. Sb is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1667077
title: Materials Data on Be2CrPt by Materials Project

description: Be2CrPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Be2CrPt ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to one Cr and one Pt atom. The Be–Cr bond length is 2.41 Å. The Be–Pt bond length is 2.06 Å. Cr is bonded in a linear geometry to two equivalent Be atoms. Pt is bonded in a linear geometry to two equivalent Be atoms.
DOI: 10.17188/1667078
title: Materials Data on Er2MgSe4 by Materials Project

description: MgEr2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four ErSe6 octahedra, edges with four ErSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–11°. There are three shorter (2.75 Å) and two longer (2.81 Å) Mg–Se bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with three equivalent ErSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six ErSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Er–Se bond distances ranging from 2.82–2.92 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with three equivalent ErSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four ErSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Er–Se bond distances ranging from 2.78–2.90 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Er3+ atoms to form a mixture of edge and corner-sharing SeEr2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Er3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Er3+ atoms to form SeEr3Mg2 square pyramids that share corners with two equivalent SeEr2Mg3 square pyramids and edges with five SeEr3Mg2 square pyramids.
DOI: 10.17188/1667080
title: Materials Data on Mg2OsS6 by Materials Project

description: Mg2OsS6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent S2- atoms to form MgS12 cuboctahedra that share corners with twelve equivalent MgS12 cuboctahedra, faces with six equivalent MgS12 cuboctahedra, and faces with four equivalent OsS6 octahedra. All Mg–S bond lengths are 3.14 Å. Os8+ is bonded to six equivalent S2- atoms to form OsS6 octahedra that share faces with eight equivalent MgS12 cuboctahedra. All Os–S bond lengths are 2.32 Å. S2- is bonded in a 1-coordinate geometry to four equivalent Mg2+ and one Os8+ atom.
DOI: 10.17188/1667082
title: Materials Data on Mg9V10O24 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: 10.17188/1667083
title: Materials Data on Tb2EuS4 by Materials Project

description: Tb2EuS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Tb3+ is bonded to eight equivalent S2- atoms to form distorted TbS8 hexagonal bipyramids that share corners with four equivalent TbS8 hexagonal bipyramids, corners with four equivalent EuS8 hexagonal bipyramids, edges with four equivalent TbS8 hexagonal bipyramids, faces with four equivalent TbS8 hexagonal bipyramids, and faces with four equivalent EuS8 hexagonal bipyramids. There are a spread of Tb–S bond distances ranging from 2.77–3.05 Å. Eu2+ is bonded to eight equivalent S2- atoms to form distorted EuS8 hexagonal bipyramids that share corners with eight equivalent TbS8 hexagonal bipyramids, edges with four equivalent EuS8 hexagonal bipyramids, and faces with eight equivalent TbS8 hexagonal bipyramids. There are four shorter (2.88 Å) and four longer (3.06 Å) Eu–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Tb3+ and two equivalent Eu2+ atoms.
DOI: 10.17188/1667084
title: Materials Data on SrZnO5 by Materials Project

description: SrZnO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.36–3.01 Å. Zn is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.85–2.00 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr and one Zn atom. In the second O site, O is bonded in a 1-coordinate geometry to one Sr, one Zn, and one O atom. The O–O bond length is 1.44 Å. In the third O site, O is bonded in a distorted L-shaped geometry to two equivalent Sr and one O atom. The O–O bond length is 1.30 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one Sr, one Zn, and one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom.