cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1673005
title: Materials Data on Cs2Fe2P3O8F7 by Materials Project

description: Cs2Fe2P3O8F7 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to four O2- and eight F1- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.68 Å. There are a spread of Cs–F bond distances ranging from 3.15–3.58 Å. Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share a cornercorner with one FeO4F2 octahedra and corners with four PO3F tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. There is one shorter (1.89 Å) and one longer (2.04 Å) Fe–F bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent O2- and two equivalent F1- atoms to form PO2F2 tetrahedra that share corners with two equivalent FeO4F2 octahedra. The corner-sharing octahedral tilt angles are 45°. Both P–O bond lengths are 1.49 Å. Both P–F bond lengths are 1.57 Å. In the second P5+ site, P5+ is bonded to three O2- and one F1- atom to form PO3F tetrahedra that share corners with three equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 30–36°. All P–O bond lengths are 1.52 Å. The P–F bond length is 1.61 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cs1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Fe3+, and one P5+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Fe3+ atoms. In the third F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to three equivalent Cs1+ and one Fe3+ atom.
DOI: 10.17188/1673006
title: Materials Data on K2Mn2(SO4)3 by Materials Project

description: K2Mn2(SO4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.79 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.17 Å. There are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Mn–O bond distances ranging from 1.77–1.85 Å. In the second Mn7+ site, Mn7+ is bonded in a square pyramidal geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–2.23 Å. There are three inequivalent S+2.67+ sites. In the first S+2.67+ site, S+2.67+ is bonded in a single-bond geometry to one O2- atom. The S–O bond length is 1.51 Å. In the second S+2.67+ site, S+2.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–2.00 Å. In the third S+2.67+ site, S+2.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.54 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Mn7+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S+2.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one S+2.67+, and one O2- atom. The O–O bond length is 1.29 Å. In the fourth O2- site, O2- is bonded in a linear geometry to two Mn7+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one S+2.67+ and one O2- atom. The O–O bond length is 1.46 Å. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one S+2.67+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mn7+, and one S+2.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mn7+, and one O2- atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one O2- atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Mn7+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S+2.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S+2.67+ atom.
DOI: 10.17188/1673007
title: Materials Data on KMg3(SiO3)4 by Materials Project

description: KMg3(SiO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K is bonded to twelve O atoms to form KO12 cuboctahedra that share edges with six equivalent KO12 cuboctahedra and edges with twelve SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.15–3.22 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, corners with three equivalent SiO4 tetrahedra, and edges with three equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent K and two Si atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mg atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two Si atoms.
DOI: 10.17188/1673008
title: Materials Data on MgVP2O7 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: 10.17188/1673009
title: Materials Data on MgSb2 by Materials Project

description: MgSb2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to eight Sb1- atoms. There are a spread of Mg–Sb bond distances ranging from 2.91–3.50 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Sb1- atoms. There are a spread of Mg–Sb bond distances ranging from 3.12–3.36 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 3-coordinate geometry to three Mg2+ atoms. In the second Sb1- site, Sb1- is bonded in a 1-coordinate geometry to five Mg2+ and three Sb1- atoms. There are one shorter (2.98 Å) and two longer (3.09 Å) Sb–Sb bond lengths. In the third Sb1- site, Sb1- is bonded in a 1-coordinate geometry to four Mg2+ and two equivalent Sb1- atoms. In the fourth Sb1- site, Sb1- is bonded in a 4-coordinate geometry to four Mg2+ and one Sb1- atom.
DOI: 10.17188/1673010
title: Materials Data on Lu3InS6 by Materials Project

description: Lu3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Lu–S bond distances ranging from 2.75–2.88 Å. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Lu–S bond distances ranging from 2.70–3.00 Å. In the third Lu3+ site, Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are a spread of Lu–S bond distances ranging from 2.69–2.87 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent LuS7 pentagonal bipyramids. All In–S bond lengths are 2.60 Å. In the second In3+ site, In3+ is bonded to six S2- atoms to form distorted InS6 octahedra that share corners with two equivalent LuS7 pentagonal bipyramids and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.46–3.09 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Lu3+ atoms. In the second S2- site, S2- is bonded to three Lu3+ and two equivalent In3+ atoms to form distorted SLu3In2 trigonal bipyramids that share corners with four equivalent SLu3In2 trigonal bipyramids, corners with three equivalent SLu3In trigonal pyramids, edges with four equivalent SLu4In square pyramids, and an edgeedge with one SLu3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Lu3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Lu3+ and one In3+ atom to form distorted SLu4In square pyramids that share a cornercorner with one SLu4In square pyramid, corners with two equivalent SLu3In trigonal pyramids, edges with two equivalent SLu4In square pyramids, and edges with four equivalent SLu3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Lu3+ and one In3+ atom to form distorted SLu3In trigonal pyramids that share corners with two equivalent SLu4In square pyramids, corners with three equivalent SLu3In2 trigonal bipyramids, and corners with three equivalent SLu3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Lu3+ atoms.
DOI: 10.17188/1673012
title: Materials Data on NaCe(MoO4)2 by Materials Project

description: NaCe(MoO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.53 Å) and four longer (2.61 Å) Na–O bond lengths. Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.53 Å) Ce–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Mo–O bond lengths are 1.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ce3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ce3+, and one Mo6+ atom.
DOI: 10.17188/1673013
title: Materials Data on SrNdGa3O7 by Materials Project

description: SrNdGa3O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–3.00 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.94 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form distorted corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.81–1.89 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.87 Å) Ga–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Nd3+, and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Nd3+, and two Ga3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with four OSrNd2Ga tetrahedra and edges with two equivalent OSr2NdGa tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing ONd2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded to one Sr2+, two equivalent Nd3+, and one Ga3+ atom to form distorted OSrNd2Ga tetrahedra that share corners with six OSr2Ga2 tetrahedra and edges with two ONd2Ga2 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Sr2+, one Nd3+, and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OSr2NdGa tetrahedra.
DOI: 10.17188/1673014
title: Materials Data on TiVO4 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: 10.17188/1673015
title: Materials Data on KPO4 by Materials Project

description: KPO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.83–3.22 Å. P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.56 Å) P–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the second O site, O is bonded in a single-bond geometry to two equivalent K and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent K and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three equivalent K and one P atom.
DOI: 10.17188/1673016
title: Materials Data on ErH4I3O11 by Materials Project

description: ErH4O11I3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ErH4O11I3 ribbon oriented in the (1, 0, 0) direction. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.47 Å. There are four 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 one O2- atom. The H–O bond length is 0.98 Å. 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 one O2- atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.53 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.82 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1673017
title: Materials Data on Mn2CrSe3 by Materials Project

description: CrMn2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cr2+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CrSe6 octahedra, corners with four equivalent MnSe6 octahedra, edges with two equivalent CrSe6 octahedra, and edges with ten equivalent MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.64 Å) and two longer (2.71 Å) Cr–Se bond lengths. Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent CrSe6 octahedra, corners with four equivalent MnSe6 octahedra, edges with five equivalent CrSe6 octahedra, and edges with seven equivalent MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (2.68 Å) and four longer (2.71 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cr2+ and four equivalent Mn2+ atoms to form a mixture of edge and corner-sharing SeMn4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Se2- site, Se2- is bonded to two equivalent Cr2+ and four equivalent Mn2+ atoms to form a mixture of edge and corner-sharing SeMn4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1673018
title: Materials Data on EuLuCuS3 by Materials Project

description: LuEuCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with two equivalent LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.68 Å) and four longer (2.70 Å) Lu–S bond lengths. Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 2.92–3.43 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent LuS6 octahedra. There are two shorter (2.31 Å) and two longer (2.37 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Lu3+, three equivalent Eu2+, and one Cu1+ atom. In the second S2- site, S2- is bonded to two equivalent Lu3+, two equivalent Eu2+, and two equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SEu2Lu2Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1673019
title: Materials Data on Li2MnF5 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: 10.17188/1673020
title: Materials Data on Cd7SnN6 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: 10.17188/1673021
title: Materials Data on Ca4Mn3AlO11 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: 10.17188/1673022
title: Materials Data on CuBO2 by Materials Project

description: CuBO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.91 Å. B3+ is bonded to six equivalent O2- atoms to form edge-sharing BO6 octahedra. All B–O bond lengths are 1.70 Å. O2- is bonded to one Cu1+ and three equivalent B3+ atoms to form a mixture of distorted edge and corner-sharing OCuB3 trigonal pyramids.
DOI: 10.17188/1673023
title: Materials Data on Li3Sm by Materials Project

description: Li3Sm crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to six equivalent Li and four equivalent Sm atoms. There are two shorter (2.97 Å) and four longer (3.06 Å) Li–Li bond lengths. There are two shorter (3.32 Å) and two longer (3.34 Å) Li–Sm bond lengths. Sm is bonded to twelve equivalent Li atoms to form a mixture of corner and face-sharing SmLi12 cuboctahedra.