cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701391
title: Materials Data on Al2Si2PbO8 by Materials Project

description: PbAl2Si2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.78 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–3.11 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+, one Pb2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+, two equivalent Pb2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+, one Pb2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+, one Pb2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom.
DOI: 10.17188/1701392
title: Materials Data on Mg(PO5)2 by Materials Project

description: MgO6(PO2)2 crystallizes in the tetragonal I4_1/acd space group. The structure is zero-dimensional and consists of sixteen 6303-21-5 molecules and eight magnesium;dihydroxide;tetrahydrate molecules.
DOI: 10.17188/1701393
title: Materials Data on Li2CuAsF6 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: 10.17188/1701394
title: Materials Data on Nb2SiTe4 by Materials Project

description: Nb2SiTe4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Nb2SiTe4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a distorted see-saw-like geometry to four Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.78–2.92 Å. In the second Nb2+ site, Nb2+ is bonded in a distorted rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.72–2.89 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a linear geometry to two equivalent Te2- atoms. Both Si–Te bond lengths are 2.79 Å. In the second Si4+ site, Si4+ is bonded in a 2-coordinate geometry to two equivalent Te2- atoms. Both Si–Te bond lengths are 2.86 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two Nb2+ and one Si4+ atom. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to three Nb2+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two Nb2+ atoms. In the fourth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Nb2+ and one Si4+ atom.
DOI: 10.17188/1701395
title: Materials Data on Sc6Sn5 by Materials Project

description: Sc6Sn5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Sc–Sn bond distances ranging from 2.92–3.11 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sc–Sn bond distances ranging from 2.85–3.32 Å. In the third Sc site, Sc is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Sc–Sn bond distances ranging from 2.90–3.41 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to eight Sc and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.06 Å. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Sc atoms.
DOI: 10.17188/1701396
title: Materials Data on Zn(PbN)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: 10.17188/1701397
title: Materials Data on Ti4FeBiPb4O15 by Materials Project

description: Ti4FePb4BiO15 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent TiO5 trigonal bipyramids and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.76–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted corner-sharing TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.75–2.00 Å. Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with four equivalent TiO5 trigonal bipyramids. There is one shorter (1.86 Å) and four longer (2.04 Å) Fe–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.92 Å. Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.89 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ti4+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Ti4+, three Pb2+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Pb2+ atoms.
DOI: 10.17188/1701398
title: Materials Data on CsRb by Materials Project

description: RbCs crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cs is bonded in a body-centered cubic geometry to four equivalent Cs and four equivalent Rb atoms. All Cs–Cs bond lengths are 5.17 Å. All Cs–Rb bond lengths are 5.04 Å. Rb is bonded in a 8-coordinate geometry to four equivalent Cs atoms.
DOI: 10.17188/1701399
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Ce–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1701400
title: Materials Data on Li4(MoO4)3 by Materials Project

description: Li4(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six MoO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.17 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six MoO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 2.12–2.19 Å. In the third Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with two equivalent LiO6 octahedra, corners with six equivalent MoO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are four shorter (2.17 Å) and two longer (2.18 Å) Li–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–61°. There is three shorter (1.80 Å) and one longer (1.82 Å) Mo–O bond length. In the second Mo site, Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with five LiO6 octahedra and corners with three equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–58°. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Li and one Mo atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Li and one Mo atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Li and one Mo atom. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent Li and one Mo atom. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Li and one Mo atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Li and one Mo atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Li and one Mo atom.
DOI: 10.17188/1701401
title: Materials Data on Li3MnCo3O8 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: 10.17188/1701402
title: Materials Data on Al8O3 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: 10.17188/1701403
title: Materials Data on CeYRh4 by Materials Project

description: CeYRh4 is Cubic Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Rh atoms. All Ce–Y bond lengths are 3.29 Å. All Ce–Rh bond lengths are 3.15 Å. Y is bonded in a 12-coordinate geometry to four equivalent Ce and twelve equivalent Rh atoms. All Y–Rh bond lengths are 3.15 Å. Rh is bonded to three equivalent Ce, three equivalent Y, and six equivalent Rh atoms to form a mixture of edge, face, and corner-sharing RhCe3Y3Rh6 cuboctahedra. There are three shorter (2.68 Å) and three longer (2.69 Å) Rh–Rh bond lengths.
DOI: 10.17188/1701404
title: Materials Data on Ba2TaTlO6 by Materials Project

description: Ba2TaTlO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent TaO6 octahedra, and faces with four equivalent TlO6 octahedra. All Ba–O bond lengths are 3.02 Å. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TlO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–O bond lengths are 2.00 Å. Tl3+ is bonded to six equivalent O2- atoms to form TlO6 octahedra that share corners with six equivalent TaO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–O bond lengths are 2.26 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Ta5+, and one Tl3+ atom.
DOI: 10.17188/1701405
title: Materials Data on Cr2Te2N2O15 by Materials Project

description: (Cr2NTe2O15)2N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one ammonia molecule and one Cr2NTe2O15 framework. In the Cr2NTe2O15 framework, there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.85–2.53 Å. In the second Cr6+ site, Cr6+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with two equivalent TeO6 octahedra and a cornercorner with one TeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of Cr–O bond distances ranging from 1.87–2.20 Å. N5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.89 Å) N–O bond length. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO5 trigonal bipyramids and corners with two equivalent TeO5 trigonal bipyramids. There are a spread of Te–O bond distances ranging from 1.89–2.01 Å. In the second Te4+ site, Te4+ is bonded to five O2- atoms to form TeO5 trigonal bipyramids that share corners with two equivalent TeO6 octahedra and a cornercorner with one CrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–51°. There are a spread of Te–O bond distances ranging from 1.89–2.22 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one O2- atom. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr6+, one Te4+, and one O2- atom. The O–O bond length is 1.34 Å. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Cr6+ and one O2- atom. The O–O bond length is 1.29 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr6+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one N5+ and one O2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Cr6+ and one O2- atom.
DOI: 10.17188/1701407
title: Materials Data on AlCr6Si by Materials Project

description: Cr6AlSi crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to two equivalent Cr, two equivalent Al, and two equivalent Si atoms. There are one shorter (2.24 Å) and one longer (2.32 Å) Cr–Cr bond lengths. Both Cr–Al bond lengths are 2.56 Å. Both Cr–Si bond lengths are 2.54 Å. Al is bonded to twelve equivalent Cr atoms to form AlCr12 cuboctahedra that share edges with six equivalent AlCr12 cuboctahedra and faces with eight equivalent SiCr12 cuboctahedra. Si is bonded to twelve equivalent Cr atoms to form SiCr12 cuboctahedra that share edges with six equivalent SiCr12 cuboctahedra and faces with eight equivalent AlCr12 cuboctahedra.
DOI: 10.17188/1701408
title: Materials Data on CsTaCo(OF2)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: 10.17188/1701409
title: Materials Data on TiNi by Materials Project

description: NiTi is alpha iridium vanadium-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. There are four shorter (2.55 Å) and four longer (2.65 Å) Ti–Ni bond lengths. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.59 Å. In the third Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.65 Å. In the fourth Ti site, Ti is bonded in a 10-coordinate geometry to two Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. All Ti–Ni bond lengths are 2.83 Å. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.46 Å. In the sixth Ti site, Ti is bonded in a 8-coordinate geometry to one Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. There are four shorter (2.55 Å) and four longer (2.65 Å) Ti–Ni bond lengths. In the seventh Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.59 Å. In the eighth Ti site, Ti is bonded in a 10-coordinate geometry to two Ti and eight equivalent Ni atoms. The Ti–Ti bond length is 2.63 Å. All Ti–Ni bond lengths are 2.83 Å. In the ninth Ti site, Ti is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Ti–Ni bond lengths are 2.46 Å. Ni is bonded in a 8-coordinate geometry to eight Ti atoms.
DOI: 10.17188/1701410
title: Materials Data on Na3(CoO2)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: 10.17188/1701411
title: Materials Data on Sr3Ti3N5 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: 10.17188/1701412
title: Materials Data on KRb2InI6 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: 10.17188/1701413
title: Materials Data on Ti4Ni4Ge7 by Materials Project

description: Ti4Ni4Ge7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to seven Ge atoms. There are a spread of Ti–Ge bond distances ranging from 2.57–3.01 Å. In the second Ti site, Ti is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing TiGe7 pentagonal bipyramids. There are a spread of Ti–Ge bond distances ranging from 2.61–2.82 Å. Ni is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.42–2.50 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to one Ti, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 10-coordinate geometry to eight Ti and two equivalent Ge atoms. There are one shorter (2.55 Å) and one longer (2.57 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Ti and four equivalent Ni atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four Ti and four equivalent Ni atoms.
DOI: 10.17188/1701414
title: Materials Data on CaTi2O5 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