cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1667112
title: Materials Data on Y5(SiO4)3 by Materials Project

description: Y5(SiO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form distorted YO6 pentagonal pyramids that share edges with two equivalent SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.24–2.45 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of Y–O bond distances ranging from 2.29–2.74 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.19–2.83 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.78–2.02 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share an edgeedge with one YO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Y and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to three Y and one Si atom. In the third O site, O is bonded in a see-saw-like geometry to three Y and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Y and one Si atom. In the fifth O site, O is bonded in a distorted see-saw-like geometry to three Y and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Y and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Y and one Si atom.
DOI: 10.17188/1667113
title: Materials Data on NbAgO3 by Materials Project

description: AgNbO3 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent AgO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are two shorter (2.02 Å) and four longer (2.03 Å) Nb–O bond lengths. Ag1+ is bonded to twelve O2- atoms to form distorted AgO12 cuboctahedra that share corners with twelve equivalent AgO12 cuboctahedra, faces with six equivalent AgO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. There are a spread of Ag–O bond distances ranging from 2.56–3.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and four equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1667114
title: Materials Data on Ba2Mn2Bi2O 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: 10.17188/1667115
title: Materials Data on SnC8(S3N)2 by Materials Project

description: (C)4(C2N)2SnC10(N2S5)2(SnC7NS6)2SnS2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four aziridine molecules; eight methane molecules; two SnC10(N2S5)2 clusters; two SnS2 clusters; and two SnC7NS6 ribbons oriented in the (0, 1, 0) direction. In each SnC10(N2S5)2 cluster, Sn2+ is bonded in an octahedral geometry to six S2- atoms. There are four shorter (2.99 Å) and two longer (3.00 Å) Sn–S bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a 1-coordinate geometry to one N3- and one S2- atom. The C–N bond length is 1.43 Å. The C–S bond length is 1.64 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one S2- atom. The C–S bond length is 1.64 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.39 Å. N3- is bonded in a 3-coordinate geometry to two C2+ and one S2- atom. The N–S bond length is 1.64 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C2+ atom. In the second S2- site, S2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one C2+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one N3- atom. In each SnS2 cluster, Sn2+ is bonded in a linear geometry to two equivalent S2- atoms. Both Sn–S bond lengths are 2.24 Å. S2- is bonded in a distorted single-bond geometry to one Sn2+ atom. In each SnC7NS6 ribbon, Sn2+ is bonded in an octahedral geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.67–2.97 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted single-bond geometry to one C2+ atom. The C–C bond length is 1.31 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.30 Å. In the third C2+ site, C2+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.64 Å. In the fourth C2+ site, C2+ is bonded in a linear geometry to one C2+ and one S2- atom. The C–S bond length is 1.57 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two equivalent S2- atoms. Both N–S bond lengths are 1.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one C2+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Sn2+ and one N3- atom. In the third S2- site, S2- is bonded in a water-like geometry to one Sn2+ and one C2+ atom.
DOI: 10.17188/1667116
title: Materials Data on Rb4SbRhCl12 by Materials Project

description: Rb4RhSbCl12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.39–3.98 Å. Rh3+ is bonded in an octahedral geometry to six Cl1- atoms. All Rh–Cl bond lengths are 2.38 Å. Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.42 Å) and two longer (2.44 Å) Sb–Cl bond lengths. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Rh3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Rb1+ and one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one Rh3+ atom to form a mixture of distorted edge, corner, and face-sharing ClRb4Rh square pyramids.
DOI: 10.17188/1667117
title: Materials Data on Fe2WC10(SeO5)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: 10.17188/1667118
title: Materials Data on Rb2CrAgF6 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: 10.17188/1667119
title: Materials Data on TiZnBi(PO4)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: 10.17188/1667120
title: Materials Data on Li3Fe3CoO8 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: 10.17188/1667121
title: Materials Data on YMn2SiGe by Materials Project

description: YMn2GeSi crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to four equivalent Ge and four equivalent Si atoms. All Y–Ge bond lengths are 3.04 Å. All Y–Si bond lengths are 3.04 Å. Mn is bonded to two equivalent Ge and two equivalent Si atoms to form a mixture of edge and corner-sharing MnSi2Ge2 tetrahedra. Both Mn–Ge bond lengths are 2.44 Å. Both Mn–Si bond lengths are 2.36 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Y, four equivalent Mn, and one Si atom. The Ge–Si bond length is 2.54 Å. Si is bonded in a 9-coordinate geometry to four equivalent Y, four equivalent Mn, and one Ge atom.
DOI: 10.17188/1667122
title: Materials Data on Mg2VBiO6 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: 10.17188/1667123
title: Materials Data on KGa2NiP3(H2O7)2 by Materials Project

description: KNiGa2P3(H2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.09 Å. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with two equivalent GaO5 trigonal bipyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.14 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra and corners with five PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ga–O bond distances ranging from 1.86–2.03 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 four equivalent GaO5 trigonal bipyramids and an edgeedge with one NiO6 octahedra. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.53–1.58 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ga3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Ga3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Ni2+, and two H1+ atoms.
DOI: 10.17188/1667124
title: Materials Data on Hf2Fe3Si by Materials Project

description: Hf2Fe3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to nine equivalent Fe and three equivalent Si atoms. There are three shorter (2.87 Å) and six longer (2.89 Å) Hf–Fe bond lengths. All Hf–Si bond lengths are 2.90 Å. Fe is bonded to six equivalent Hf, four equivalent Fe, and two equivalent Si atoms to form FeHf6Fe4Si2 cuboctahedra that share corners with four equivalent SiHf6Fe6 cuboctahedra, corners with fourteen equivalent FeHf6Fe4Si2 cuboctahedra, edges with six equivalent FeHf6Fe4Si2 cuboctahedra, faces with six equivalent SiHf6Fe6 cuboctahedra, and faces with twelve equivalent FeHf6Fe4Si2 cuboctahedra. There are two shorter (2.43 Å) and two longer (2.52 Å) Fe–Fe bond lengths. Both Fe–Si bond lengths are 2.47 Å. Si is bonded to six equivalent Hf and six equivalent Fe atoms to form SiHf6Fe6 cuboctahedra that share corners with twelve equivalent FeHf6Fe4Si2 cuboctahedra, edges with six equivalent SiHf6Fe6 cuboctahedra, faces with two equivalent SiHf6Fe6 cuboctahedra, and faces with eighteen equivalent FeHf6Fe4Si2 cuboctahedra.
DOI: 10.17188/1667125
title: Materials Data on Nd2InHg by Materials Project

description: Nd2HgIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Nd is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent In atoms. All Nd–Hg bond lengths are 3.35 Å. All Nd–In bond lengths are 3.35 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Nd atoms. In is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.
DOI: 10.17188/1667127
title: Materials Data on Er2CuAu by Materials Project

description: Er2AuCu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Cu atoms. All Er–Au bond lengths are 3.04 Å. All Er–Cu bond lengths are 3.04 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Er atoms. Cu is bonded in a body-centered cubic geometry to eight equivalent Er atoms.
DOI: 10.17188/1667128
title: Materials Data on Te3Au by Materials Project

description: AuTe3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Au5+ is bonded in a linear geometry to two equivalent Te+1.67- atoms. Both Au–Te bond lengths are 2.64 Å. There are two inequivalent Te+1.67- sites. In the first Te+1.67- site, Te+1.67- is bonded in a distorted single-bond geometry to one Au5+ and one Te+1.67- atom. The Te–Te bond length is 3.70 Å. In the second Te+1.67- site, Te+1.67- is bonded to six Te+1.67- atoms to form a mixture of edge and corner-sharing TeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Te–Te bond lengths are 3.13 Å.
DOI: 10.17188/1667129
title: Materials Data on MnOF 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: 10.17188/1667130
title: Materials Data on Mo2C4NO7 by Materials Project

description: Mo4CO14(C)2C3NC2N crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two 1-azabicyclo(1.1.0)butane molecules; two ch3nc molecules; four methane molecules; and one Mo4CO14 ribbon oriented in the (0, 0, 1) direction. In the Mo4CO14 ribbon, there are four inequivalent Mo+4.50+ sites. In the first Mo+4.50+ site, Mo+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.53 Å. In the second Mo+4.50+ site, Mo+4.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.34 Å. In the third Mo+4.50+ site, Mo+4.50+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.52 Å. In the fourth Mo+4.50+ site, Mo+4.50+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.50 Å. C2+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.25 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Mo+4.50+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Mo+4.50+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+4.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo+4.50+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ and one O2- atom. The O–O bond length is 2.48 Å. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Mo+4.50+ and one C2+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ and one O2- atom. The O–O bond length is 2.44 Å. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom. In the twelfth O2- site, O2- is bonded in a water-like geometry to two O2- atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five Mo+4.50+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ atom.
DOI: 10.17188/1667131
title: Materials Data on V2Pb(OF4)2 by Materials Project

description: V2Pb(OF4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one V2Pb(OF4)2 sheet oriented in the (0, 0, 1) direction. V5+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The V–O bond length is 1.59 Å. There are a spread of V–F bond distances ranging from 1.84–1.89 Å. Pb2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.52–2.83 Å. O2- is bonded in a single-bond geometry to one V5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one V5+ and one Pb2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V5+ and one Pb2+ atom.
DOI: 10.17188/1667132
title: Materials Data on Li3Fe8(BO3)8 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: 10.17188/1667133
title: Materials Data on Li5Mn2Fe3O10 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: 10.17188/1667134
title: Materials Data on Ti5Fe11O24 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: 10.17188/1667135
title: Materials Data on Li2MnSiO4 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: 10.17188/1667136
title: Materials Data on EuTlHg2 by Materials Project

description: EuHg2Tl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Eu–Hg bond lengths are 3.29 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent Tl atoms. All Hg–Tl bond lengths are 3.29 Å. Tl is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms.
DOI: 10.17188/1667137
title: Materials Data on SrAl2 by Materials Project

description: SrAl2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Sr–Al bond distances ranging from 3.31–3.70 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Al atoms. All Al–Al bond lengths are 2.76 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to five equivalent Sr and four equivalent Al atoms.
DOI: 10.17188/1667138
title: Materials Data on Ba3Dy(BO2)9 by Materials Project

description: Ba3Dy(BO2)9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.76 Å) and three longer (2.92 Å) Ba–O bond lengths. Dy3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Dy–O bond lengths are 2.29 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Dy3+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.