cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680679
title: Materials Data on NaAl3(SO7)2 by Materials Project

description: NaAl3(SO7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na is bonded to twelve O atoms to form NaO12 cuboctahedra that share corners with six equivalent SO4 tetrahedra and faces with six equivalent AlO6 octahedra. There are six shorter (2.77 Å) and six longer (2.79 Å) Na–O bond lengths. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two equivalent SO4 tetrahedra, and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. There is four shorter (1.84 Å) and two longer (2.00 Å) Al–O bond length. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent NaO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There is one shorter (1.44 Å) and three longer (1.51 Å) S–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two equivalent Al atoms.
DOI: 10.17188/1680680
title: Materials Data on Ba2PdN2 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: 10.17188/1680681
title: Materials Data on Co(PO2)2 by Materials Project

description: Co(PO2)2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Co(PO2)2 sheet oriented in the (0, 0, 1) direction. Co4+ is bonded to six O2- atoms to form edge-sharing CoO6 octahedra. There are two shorter (2.01 Å) and four longer (2.21 Å) Co–O bond lengths. There are two inequivalent P2+ sites. In the first P2+ site, P2+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.53 Å. In the second P2+ site, P2+ is bonded in a water-like geometry to two equivalent O2- atoms. Both P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one P2+ atom.
DOI: 10.17188/1680682
title: Materials Data on Li7Mn(OF)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: 10.17188/1680683
title: Materials Data on Sb(MoO4)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: 10.17188/1680684
title: Materials Data on Al2ZnSe4 by Materials Project

description: ZnAl2Se4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with eight AlSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.47–2.53 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.34–2.51 Å. In the second Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with four AlSe4 tetrahedra. There are a spread of Al–Se bond distances ranging from 2.32–2.55 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms. In the second Se2- site, Se2- is bonded in a water-like geometry to two Al3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Zn2+ and two Al3+ atoms to form corner-sharing SeAl2Zn2 tetrahedra. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1680685
title: Materials Data on LiP(WO4)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: 10.17188/1680686
title: Materials Data on HfTiSe4 by Materials Project

description: HfTiSe4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one HfTiSe4 sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share edges with two equivalent HfSe6 octahedra and edges with four equivalent TiSe6 octahedra. There are two shorter (2.66 Å) and four longer (2.67 Å) Hf–Se bond lengths. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share edges with two equivalent TiSe6 octahedra and edges with four equivalent HfSe6 octahedra. There are two shorter (2.59 Å) and four longer (2.60 Å) Ti–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Hf4+ and one Ti4+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Hf4+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1680688
title: Materials Data on Pr3GaFeS7 by Materials Project

description: Pr3FeGaS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.06 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.02 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.86–3.05 Å. Fe2+ is bonded to six S2- atoms to form face-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.50–2.61 Å. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.24 Å) and three longer (2.29 Å) Ga–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pr3+ and two equivalent Fe2+ atoms to form distorted SPr3Fe2 square pyramids that share corners with two equivalent SPr3Fe2 square pyramids, corners with three equivalent SPr3Ga tetrahedra, edges with four SPr3Fe2 square pyramids, and faces with two SPr3Fe2 square pyramids. In the second S2- site, S2- is bonded to three Pr3+ and two equivalent Fe2+ atoms to form distorted SPr3Fe2 square pyramids that share corners with two equivalent SPr3Fe2 square pyramids, corners with three equivalent SPr3Ga tetrahedra, edges with four SPr3Fe2 square pyramids, and faces with two SPr3Fe2 square pyramids. In the third S2- site, S2- is bonded to three Pr3+ and two equivalent Fe2+ atoms to form distorted SPr3Fe2 square pyramids that share corners with two equivalent SPr3Fe2 square pyramids, corners with three equivalent SPr3Ga tetrahedra, edges with four SPr3Fe2 square pyramids, and faces with two SPr3Fe2 square pyramids. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ga3+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ga3+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ga3+ atom. In the seventh S2- site, S2- is bonded to three Pr3+ and one Ga3+ atom to form distorted corner-sharing SPr3Ga tetrahedra.
DOI: 10.17188/1680689
title: Materials Data on Sm4InSbS9 by Materials Project

description: Sm4InSbS9 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six S2- atoms to form distorted SmS6 pentagonal pyramids that share corners with three equivalent SmS6 pentagonal pyramids, corners with two equivalent InS4 tetrahedra, and edges with three equivalent SmS6 pentagonal pyramids. There are a spread of Sm–S bond distances ranging from 2.79–2.91 Å. In the second Sm3+ site, Sm3+ is bonded to six S2- atoms to form distorted SmS6 pentagonal pyramids that share a cornercorner with one SmS6 pentagonal pyramid, corners with two equivalent InS4 tetrahedra, and edges with three equivalent SmS6 pentagonal pyramids. There are a spread of Sm–S bond distances ranging from 2.81–2.86 Å. In the third Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sm–S bond distances ranging from 2.77–2.87 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.12 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four SmS6 pentagonal pyramids and a cornercorner with one InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.48–2.51 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.92 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Sm3+ atoms to form distorted SSm4 trigonal pyramids that share a cornercorner with one SSm3In tetrahedra, corners with two equivalent SSm4 trigonal pyramids, an edgeedge with one SSm3In tetrahedra, and an edgeedge with one SSm4 trigonal pyramid. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Sm3+ and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to three Sm3+ and one In3+ atom to form a mixture of distorted edge and corner-sharing SSm3In tetrahedra. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Sm3+, one In3+, and one Sb3+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Sm3+ and one In3+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Sm3+ and one Sb3+ atom. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sm3+ atoms. In the ninth S2- site, S2- is bonded to four Sm3+ atoms to form distorted SSm4 trigonal pyramids that share a cornercorner with one SSm3In tetrahedra, corners with two equivalent SSm4 trigonal pyramids, an edgeedge with one SSm3In tetrahedra, and an edgeedge with one SSm4 trigonal pyramid. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Sm3+ atoms.
DOI: 10.17188/1680690
title: Materials Data on Li4VF7 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: 10.17188/1680691
title: Materials Data on N4O9 by Materials Project

description: N2(NO3)6 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two ammonia molecules and six nitric acid molecules.
DOI: 10.17188/1680692
title: Materials Data on NaFePO4 by Materials Project

description: NaFePO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent FeO4 tetrahedra, corners with six equivalent PO4 tetrahedra, and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six equivalent NaO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–79°. There are a spread of Fe–O bond distances ranging from 2.05–2.11 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent NaO6 octahedra and corners with four equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Fe2+, and one P5+ atom to form distorted corner-sharing ONa2FeP tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Fe2+, and one P5+ atom.
DOI: 10.17188/1680693
title: Materials Data on CaCd2Pd by Materials Project

description: CaPdCd2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 3-coordinate geometry to three equivalent Pd and ten equivalent Cd atoms. There are a spread of Ca–Pd bond distances ranging from 3.00–3.17 Å. There are a spread of Ca–Cd bond distances ranging from 3.39–3.50 Å. Pd is bonded in a 9-coordinate geometry to three equivalent Ca and six equivalent Cd atoms. There are a spread of Pd–Cd bond distances ranging from 2.80–2.86 Å. Cd is bonded in a 12-coordinate geometry to five equivalent Ca and three equivalent Pd atoms.
DOI: 10.17188/1680694
title: Materials Data on LuNpO3 by Materials Project

description: NpLuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent LuO6 octahedra. All Np–O bond lengths are 2.97 Å. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent LuO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to four equivalent Np3+ and two equivalent Lu3+ atoms.
DOI: 10.17188/1680695
title: Materials Data on K2SmNb5O15 by Materials Project

description: K2SmNb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.22 Å. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share faces with two equivalent SmO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.61 Å) and eight longer (2.70 Å) Sm–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are two shorter (1.98 Å) and four longer (2.02 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SmO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of Nb–O bond distances ranging from 1.92–2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sm3+, and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1680696
title: Materials Data on FeOF 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: 10.17188/1680697
title: Materials Data on MgMnPd2 by Materials Project

description: MgMnPd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Mg–Pd bond lengths are 2.72 Å. Mn is bonded in a body-centered cubic geometry to eight equivalent Pd atoms. All Mn–Pd bond lengths are 2.72 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Mn atoms.
DOI: 10.17188/1680698
title: Materials Data on Mn6O7F5 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: 10.17188/1680699
title: Materials Data on W3C7NCl6O7 by Materials Project

description: W3C3O7Cl6CC3N crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; four methane molecules; and four W3C3O7Cl6 clusters. In each W3C3O7Cl6 cluster, there are two inequivalent W+3.67+ sites. In the first W+3.67+ site, W+3.67+ is bonded to three O2- and three Cl1- atoms to form distorted edge-sharing WCl3O3 octahedra. There are a spread of W–O bond distances ranging from 2.10–2.22 Å. There are a spread of W–Cl bond distances ranging from 2.34–2.59 Å. In the second W+3.67+ site, W+3.67+ is bonded to three O2- and three Cl1- atoms to form distorted edge-sharing WCl3O3 octahedra. There are one shorter (2.00 Å) and two longer (2.18 Å) W–O bond lengths. There are one shorter (2.33 Å) and two longer (2.50 Å) W–Cl bond lengths. There are two inequivalent C+1.71+ sites. In the first C+1.71+ site, C+1.71+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.25 Å. In the second C+1.71+ site, C+1.71+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three W+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+3.67+ and one C+1.71+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+3.67+ and one C+1.71+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one W+3.67+ and one C+1.71+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two W+3.67+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.67+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent W+3.67+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one W+3.67+ atom.
DOI: 10.17188/1680700
title: Materials Data on Rb2EuCuCl6 by Materials Project

description: Rb2EuCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent EuCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Rb–Cl bond lengths are 3.72 Å. Eu3+ is bonded to six equivalent Cl1- atoms to form EuCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–Cl bond lengths are 2.75 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent EuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.50 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Eu3+, and one Cu1+ atom.
DOI: 10.17188/1680701
title: Materials Data on Ni2PPd by Materials Project

description: PdNi2P crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pd is bonded in a 11-coordinate geometry to ten equivalent Ni and three equivalent P atoms. There are a spread of Pd–Ni bond distances ranging from 2.75–2.83 Å. There are one shorter (2.42 Å) and two longer (2.51 Å) Pd–P bond lengths. Ni is bonded in a 3-coordinate geometry to five equivalent Pd and three equivalent P atoms. There are one shorter (2.25 Å) and two longer (2.27 Å) Ni–P bond lengths. P is bonded in a 9-coordinate geometry to three equivalent Pd and six equivalent Ni atoms.
DOI: 10.17188/1680702
title: Materials Data on Cs2LiMoBr6 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: 10.17188/1680704
title: Materials Data on CdPt(CN)6 by Materials Project

description: PtCd(CN)6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt2- is bonded in an octahedral geometry to six equivalent C3+ atoms. All Pt–C bond lengths are 2.02 Å. Cd2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Cd–N bond lengths are 2.36 Å. C3+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a linear geometry to one Cd2+ and one C3+ atom.