cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716138
title: Materials Data on InH10N3O14 by Materials Project

description: InN3H10O14 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two InN3H10O14 ribbons oriented in the (1, 0, 1) direction. In3+ is bonded in a pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of In–O bond distances ranging from 2.19–2.34 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.25–1.28 Å. There are five 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. In the fifth 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 eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one In3+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one N5+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one In3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and two H1+ atoms.
DOI: 10.17188/1716139
title: Materials Data on BeH48C20I6(N2O)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: 10.17188/1716140
title: Materials Data on Mo(S2N)2 by Materials Project

description: MoS4N2 is Iron carbide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 4sm molecules and eight ammonia molecules.
DOI: 10.17188/1716141
title: Materials Data on DyCuSi by Materials Project

description: DyCuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing DySi6 pentagonal pyramids. All Dy–Si bond lengths are 3.07 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Cu–Si bond lengths are 2.35 Å. Si4- is bonded in a 9-coordinate geometry to six equivalent Dy3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1716142
title: Materials Data on Ta2MnZn2O8 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: 10.17188/1716143
title: Materials Data on Li3VO3F 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: 10.17188/1716144
title: Materials Data on In4Pb by Materials Project

description: In4Pb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to nine In and three equivalent Pb atoms. There are a spread of In–In bond distances ranging from 3.32–3.59 Å. There are two shorter (3.54 Å) and one longer (3.67 Å) In–Pb bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to eleven In atoms. There are a spread of In–In bond distances ranging from 3.32–3.45 Å. Pb is bonded in a 12-coordinate geometry to six equivalent In and six equivalent Pb atoms. There are four shorter (3.32 Å) and two longer (3.44 Å) Pb–Pb bond lengths.
DOI: 10.17188/1716145
title: Materials Data on Si2Bi13(SbO14)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: 10.17188/1716146
title: Materials Data on Dy2ZnAg by Materials Project

description: Dy2AgZn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Zn atoms. All Dy–Ag bond lengths are 3.13 Å. All Dy–Zn bond lengths are 3.13 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. Zn is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1716147
title: Materials Data on NaCoBO3 by Materials Project

description: NaCoBO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.72 Å. Co2+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.19 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Co2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+, two equivalent Co2+, and one B3+ atom.
DOI: 10.17188/1716148
title: Materials Data on Al7Cu2Ru by Materials Project

description: RuCu2Al7 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.51–2.54 Å. Cu is bonded in a 8-coordinate geometry to two equivalent Cu and eight Al atoms. Both Cu–Cu bond lengths are 2.57 Å. There are a spread of Cu–Al bond distances ranging from 2.53–2.64 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 150 degrees geometry to two equivalent Ru atoms. In the second Al site, Al is bonded in a 1-coordinate geometry to one Ru and four equivalent Cu atoms. In the third Al site, Al is bonded in a 4-coordinate geometry to one Ru and three equivalent Cu atoms.
DOI: 10.17188/1716149
title: Materials Data on LiMnCO3F2 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: 10.17188/1716150
title: Materials Data on LiFe(Si2O5)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: 10.17188/1716152
title: Materials Data on MnFeCo(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: 10.17188/1716153
title: Materials Data on Ir5C3 by Materials Project

description: Ir5C3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted q6 geometry to ten Ir atoms. There are a spread of Ir–Ir bond distances ranging from 2.76–3.00 Å. In the second Ir site, Ir is bonded in a distorted trigonal planar geometry to two equivalent Ir and three C atoms. All Ir–C bond lengths are 2.02 Å. In the third Ir site, Ir is bonded in a distorted trigonal planar geometry to two equivalent Ir and three C atoms. There are two shorter (2.01 Å) and one longer (2.05 Å) Ir–C bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a square co-planar geometry to four Ir atoms. In the second C site, C is bonded in a square co-planar geometry to four Ir atoms.
DOI: 10.17188/1716154
title: Materials Data on Fe2As2PbO10 by Materials Project

description: Fe2PbAs2O10 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PbO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–58°. There are a spread of Fe–O bond distances ranging from 1.88–2.12 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.55 Å. In the second Pb4+ site, Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with six AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are four shorter (2.52 Å) and two longer (2.57 Å) Pb–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one PbO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent PbO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–64°. There is two shorter (1.72 Å) and two longer (1.73 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Pb4+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+, one Pb4+, and one As5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Fe3+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Fe3+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one As5+ atom.
DOI: 10.17188/1716155
title: Materials Data on Ti5CoSb3 by Materials Project

description: Ti5CoSb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Co and five equivalent Sb atoms to form a mixture of distorted face, edge, and corner-sharing TiCo2Sb5 pentagonal bipyramids. Both Ti–Co bond lengths are 2.46 Å. There are a spread of Ti–Sb bond distances ranging from 2.80–2.95 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti and six equivalent Sb atoms. Both Ti–Ti bond lengths are 2.72 Å. All Ti–Sb bond lengths are 2.87 Å. Co is bonded to six equivalent Ti atoms to form face-sharing CoTi6 octahedra. Sb is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1716156
title: Materials Data on Nd2Mn3FeGe4 by Materials Project

description: Nd2Mn3FeGe4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to six Mn, two equivalent Fe, and eight Ge atoms. There are two shorter (3.35 Å) and four longer (3.40 Å) Nd–Mn bond lengths. Both Nd–Fe bond lengths are 3.35 Å. There are four shorter (3.15 Å) and four longer (3.16 Å) Nd–Ge bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to four equivalent Nd and four equivalent Ge atoms to form MnNd4Ge4 tetrahedra that share corners with four equivalent MnNd4Ge4 tetrahedra, corners with eight equivalent FeNd4Ge4 tetrahedra, edges with six MnNd4Ge4 tetrahedra, and faces with four equivalent MnNd4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.43 Å. In the second Mn site, Mn is bonded to four equivalent Nd and four equivalent Ge atoms to form distorted MnNd4Ge4 tetrahedra that share corners with twelve MnNd4Ge4 tetrahedra, edges with six MnNd4Ge4 tetrahedra, and faces with four equivalent FeNd4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.41 Å. In the third Mn site, Mn is bonded to four equivalent Nd and four equivalent Ge atoms to form MnNd4Ge4 tetrahedra that share corners with four equivalent FeNd4Ge4 tetrahedra, corners with eight equivalent MnNd4Ge4 tetrahedra, edges with two equivalent FeNd4Ge4 tetrahedra, edges with four equivalent MnNd4Ge4 tetrahedra, and faces with four equivalent MnNd4Ge4 tetrahedra. All Mn–Ge bond lengths are 2.43 Å. Fe is bonded to four equivalent Nd and four equivalent Ge atoms to form distorted FeNd4Ge4 tetrahedra that share corners with twelve MnNd4Ge4 tetrahedra, edges with two equivalent MnNd4Ge4 tetrahedra, edges with four equivalent FeNd4Ge4 tetrahedra, and faces with four equivalent MnNd4Ge4 tetrahedra. All Fe–Ge bond lengths are 2.41 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd, two equivalent Mn, two equivalent Fe, and one Ge atom. The Ge–Ge bond length is 2.72 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Nd, four Mn, and one Ge atom.
DOI: 10.17188/1716157
title: Materials Data on BaMo2(PO4)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: 10.17188/1716159
title: Materials Data on AcNb3 by Materials Project

description: AcNb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a distorted body-centered cubic geometry to fourteen Nb atoms. There are eight shorter (3.06 Å) and six longer (3.53 Å) Ac–Nb bond lengths. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded to four equivalent Ac and four equivalent Nb atoms to form a mixture of distorted face, edge, and corner-sharing NbAc4Nb4 tetrahedra. All Nb–Nb bond lengths are 3.06 Å. In the second Nb site, Nb is bonded in a 8-coordinate geometry to six equivalent Ac and eight equivalent Nb atoms.
DOI: 10.17188/1716160
title: Materials Data on Li4CrO5 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: 10.17188/1716161
title: Materials Data on AlPH9(CCl)3 by Materials Project

description: P(CH3)3AlCl3 is Ammonia-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two aluminum trichloride molecules and two trimethylphosphine molecules.
DOI: 10.17188/1716162
title: Materials Data on YbMn2BiSb by Materials Project

description: YbMn2SbBi crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Yb is bonded to three equivalent Bi and three equivalent Sb atoms to form YbBi3Sb3 octahedra that share corners with twelve MnBi3Sb tetrahedra, edges with six equivalent YbBi3Sb3 octahedra, and edges with six MnBi3Sb tetrahedra. All Yb–Bi bond lengths are 3.28 Å. All Yb–Sb bond lengths are 3.19 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Bi and one Sb atom to form MnBi3Sb tetrahedra that share corners with six equivalent YbBi3Sb3 octahedra, corners with six equivalent MnBi3Sb tetrahedra, edges with three equivalent YbBi3Sb3 octahedra, and edges with three equivalent MnBiSb3 tetrahedra. The corner-sharing octahedra tilt angles range from 15–54°. All Mn–Bi bond lengths are 2.81 Å. The Mn–Sb bond length is 2.75 Å. In the second Mn site, Mn is bonded to one Bi and three equivalent Sb atoms to form distorted MnBiSb3 tetrahedra that share corners with six equivalent YbBi3Sb3 octahedra, corners with six equivalent MnBiSb3 tetrahedra, edges with three equivalent YbBi3Sb3 octahedra, and edges with three equivalent MnBi3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 15–52°. The Mn–Bi bond length is 2.88 Å. All Mn–Sb bond lengths are 2.76 Å. Bi is bonded to three equivalent Yb and four Mn atoms to form distorted BiYb3Mn4 pentagonal bipyramids that share corners with three equivalent SbYb3Mn4 pentagonal bipyramids, edges with six equivalent BiYb3Mn4 pentagonal bipyramids, and edges with six equivalent SbYb3Mn4 pentagonal bipyramids. Sb is bonded to three equivalent Yb and four Mn atoms to form distorted SbYb3Mn4 pentagonal bipyramids that share corners with three equivalent BiYb3Mn4 pentagonal bipyramids, edges with six equivalent BiYb3Mn4 pentagonal bipyramids, and edges with six equivalent SbYb3Mn4 pentagonal bipyramids.
DOI: 10.17188/1716163
title: Materials Data on LiMo(PO3)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: 10.17188/1716164
title: Materials Data on Rb2CoB12(H2O3)10 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: 10.17188/1716165
title: Materials Data on Zr3ZnCu2 by Materials Project

description: Zr3Cu2Zn crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to eight equivalent Zr, four equivalent Cu, and two equivalent Zn atoms. There are four shorter (3.12 Å) and four longer (3.33 Å) Zr–Zr bond lengths. There are two shorter (2.87 Å) and two longer (2.99 Å) Zr–Cu bond lengths. Both Zr–Zn bond lengths are 3.00 Å. Cu is bonded in a 12-coordinate geometry to six equivalent Zr, three equivalent Cu, and three equivalent Zn atoms. All Cu–Cu bond lengths are 2.77 Å. All Cu–Zn bond lengths are 2.58 Å. Zn is bonded to six equivalent Zr and six equivalent Cu atoms to form face-sharing ZnZr6Cu6 cuboctahedra.
DOI: 10.17188/1716166
title: Materials Data on CaGaCu3Se4 by Materials Project

description: CaCu3GaSe4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ca2+ is bonded to four equivalent Se2- atoms to form CaSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Ca–Se bond lengths are 2.78 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CaSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.54 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CaSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Ga–Se bond lengths are 2.41 Å. Se2- is bonded to one Ca2+, three equivalent Cu1+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing SeCaGaCu3 trigonal bipyramids.
DOI: 10.17188/1716167
title: Materials Data on Tl3V5O14 by Materials Project

description: V5Tl3O14 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is one shorter (1.66 Å) and three longer (1.78 Å) V–O bond length. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent VO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.96 Å. Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.94–3.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three equivalent Tl1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ and three equivalent Tl1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent V5+ and one Tl1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ and two equivalent Tl1+ atoms.