cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1277891
title: Materials Data on Ga2Fe2S5 by Materials Project

description: Fe2Ga2S5 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Fe2Ga2S5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS6 octahedra, corners with three equivalent GaS4 tetrahedra, edges with six equivalent FeS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–S bond distances ranging from 2.42–2.53 Å. In the second Fe2+ site, Fe2+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six equivalent FeS6 octahedra, corners with three equivalent GaS4 tetrahedra, edges with six equivalent FeS6 octahedra, and a faceface with one FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are three shorter (2.43 Å) and three longer (2.52 Å) Fe–S bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ga–S bond distances ranging from 2.22–2.34 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ga–S bond distances ranging from 2.24–2.34 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Fe2+ and one Ga3+ atom to form distorted corner-sharing SGaFe3 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the fifth S2- site, S2- is bonded to three equivalent Fe2+ and one Ga3+ atom to form distorted corner-sharing SGaFe3 trigonal pyramids.
DOI: 10.17188/1277892
title: Materials Data on K2NaMnO4 (SG:70) 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: 10.17188/1277893
title: Materials Data on CsCoF3 by Materials Project

description: CsCoF3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form distorted CsF12 cuboctahedra that share corners with nine equivalent CsF12 cuboctahedra, corners with three equivalent CoF6 octahedra, faces with seven CsF12 cuboctahedra, and faces with seven CoF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cs–F bond distances ranging from 3.16–3.27 Å. In the second Cs1+ site, Cs1+ is bonded to twelve F1- atoms to form CsF12 cuboctahedra that share corners with six equivalent CsF12 cuboctahedra, corners with six equivalent CoF6 octahedra, faces with eight equivalent CsF12 cuboctahedra, and faces with six equivalent CoF6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are six shorter (3.14 Å) and six longer (3.20 Å) Cs–F bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share corners with three equivalent CsF12 cuboctahedra, corners with three equivalent CoF6 octahedra, faces with seven CsF12 cuboctahedra, and a faceface with one CoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.08 Å) and three longer (2.10 Å) Co–F bond lengths. In the second Co2+ site, Co2+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with two equivalent CoF6 octahedra. All Co–F bond lengths are 2.07 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to four Cs1+ and two Co2+ atoms. In the second F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Co2+ atoms.
DOI: 10.17188/1277894
title: Materials Data on Ba2NdNbO6 by Materials Project

description: Ba2NdNbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. Nd3+ is bonded to six O2- atoms to form NdO6 octahedra that share corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. All Nd–O bond lengths are 2.36 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent NdO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. All Nb–O bond lengths are 2.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one Nd3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+, one Nd3+, and one Nb5+ atom.
DOI: 10.17188/1277895
title: Materials Data on Na10Co4O9 (SG: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: 10.17188/1277896
title: Materials Data on K3Np(MoO5)2 (SG: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: 10.17188/1277897
title: Materials Data on Rb2Cr2O7 (SG:14) 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: 10.17188/1277899
title: Materials Data on U2PbSe5 by Materials Project

description: PbU2Se5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.91–3.13 Å. In the second U4+ site, U4+ is bonded to seven Se2- atoms to form distorted edge-sharing USe7 pentagonal bipyramids. There are a spread of U–Se bond distances ranging from 2.81–2.97 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.03–3.50 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent U4+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three U4+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three U4+ and two equivalent Pb2+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three U4+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1277900
title: Materials Data on Sr2VClO4 (SG:57) 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: 10.17188/1277901
title: Materials Data on Cs7Fe4F15 (SG:14) 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: 10.17188/1277902
title: Materials Data on Ba3Ta6(Si2O13)2 by Materials Project

description: Ba3Si4Ta6O26 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.17 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Ta–O bond distances ranging from 1.95–2.06 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent TaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ba2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ta5+, and one Si4+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1277903
title: Materials Data on Zn(InS2)2 by Materials Project

description: ZnIn2S4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of six ZnIn2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent ZnS4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are three shorter (2.33 Å) and one longer (2.70 Å) Zn–S bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with six equivalent InS4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are one shorter (2.46 Å) and three longer (2.51 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent ZnS4 tetrahedra, corners with three equivalent InS4 tetrahedra, and edges with six equivalent InS6 octahedra. There are three shorter (2.59 Å) and three longer (2.75 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four In3+ atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Zn2+ atoms. In the fourth S2- site, S2- is bonded to one Zn2+ and three equivalent In3+ atoms to form distorted corner-sharing SZnIn3 tetrahedra.
DOI: 10.17188/1277904
title: Materials Data on Nd2Fe14B by Materials Project

description: Nd2Fe14B is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to fourteen Fe atoms. There are a spread of Nd–Fe bond distances ranging from 2.96–3.30 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to fourteen Fe and one B atom. There are a spread of Nd–Fe bond distances ranging from 2.67–3.27 Å. The Nd–B bond length is 2.83 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 11-coordinate geometry to two Nd and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–3.12 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two Nd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the third Fe site, Fe is bonded in a 1-coordinate geometry to two Nd, seven Fe, and one B atom. There are one shorter (2.34 Å) and one longer (2.60 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.22 Å. In the fourth Fe site, Fe is bonded to four Nd and eight Fe atoms to form corner-sharing FeNd4Fe8 cuboctahedra. In the fifth Fe site, Fe is bonded in a 7-coordinate geometry to four Nd and five Fe atoms. There are two shorter (2.22 Å) and one longer (2.40 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a 9-coordinate geometry to nine Fe atoms. The Fe–Fe bond length is 2.44 Å. B is bonded in a 6-coordinate geometry to one Nd, four equivalent Fe, and one B atom. The B–B bond length is 1.77 Å.
DOI: 10.17188/1277905
title: Materials Data on PtO2 by Materials Project

description: PtO2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one PtO2 sheet oriented in the (0, 0, 1) direction. Pt4+ is bonded to six equivalent O2- atoms to form edge-sharing PtO6 octahedra. All Pt–O bond lengths are 2.06 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt4+ atoms.
DOI: 10.17188/1277906
title: Materials Data on Co2C5SO5 (SG:14) 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: 10.17188/1277907
title: Materials Data on TeMoCl7O (SG:14) 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: 10.17188/1277908
title: Materials Data on MnFeBiO5 (SG:55) 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: 10.17188/1277909
title: Materials Data on MnC4NO5 (SG:15) 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: 10.17188/1277910
title: Materials Data on CoI(NO)2 (SG:62) 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: 10.17188/1277911
title: Materials Data on Fe(CO)5 (SG:15) 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: 10.17188/1277912
title: Materials Data on Li2VPO6 (SG:33) 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: 10.17188/1277913
title: Materials Data on Cs2V5O13 (SG:107) 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: 10.17188/1277914
title: Materials Data on MnF3 (SG:167) 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: 10.17188/1277915
title: Materials Data on Rb2Cr4O13 (SG:14) 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: 10.17188/1277916
title: Materials Data on Co3Bi(CO)9 (SG:186) 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: 10.17188/1277917
title: Materials Data on Cu2BiPO6 by Materials Project

description: BiCu2PO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share corners with two equivalent CuO5 square pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.93–2.45 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with three equivalent PO4 tetrahedra, corners with two equivalent CuO5 trigonal bipyramids, and an edgeedge with one CuO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.25 Å. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.84 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CuO5 square pyramids and corners with three equivalent CuO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, two equivalent Bi3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded to two Cu2+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OCu2Bi2 tetrahedra.
DOI: 10.17188/1277918
title: Materials Data on WO2 (SG:62) 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: 10.17188/1277919
title: Materials Data on SrNb4O6 by Materials Project

description: SrNb4O6 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, faces with four equivalent NbO6 octahedra, and faces with four equivalent NbO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.81–2.98 Å. There are four inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.11–2.16 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent NbO6 octahedra, corners with two equivalent NbO5 square pyramids, and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.96 Å) and four longer (2.11 Å) Nb–O bond lengths. In the third Nb+2.50+ site, Nb+2.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with four equivalent NbO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.10 Å) and four longer (2.11 Å) Nb–O bond lengths. In the fourth Nb+2.50+ site, Nb+2.50+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Nb–O bond lengths are 2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three Nb+2.50+ atoms to form a mixture of distorted corner and edge-sharing OSr2Nb3 trigonal bipyramids. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Nb+2.50+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four equivalent Nb+2.50+ atoms. In the fourth O2- site, O2- is bonded in a square co-planar geometry to four Nb+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb+2.50+ atoms.
DOI: 10.17188/1277920
title: Materials Data on In4Te3 by Materials Project

description: In4Te3 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are four inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are one shorter (2.87 Å) and two longer (2.96 Å) In–Te bond lengths. In the second In+1.50+ site, In+1.50+ is bonded in a distorted square co-planar geometry to four Te2- atoms. There are two shorter (3.05 Å) and two longer (3.61 Å) In–Te bond lengths. In the third In+1.50+ site, In+1.50+ is bonded to five Te2- atoms to form edge-sharing InTe5 square pyramids. There are a spread of In–Te bond distances ranging from 3.23–3.55 Å. In the fourth In+1.50+ site, In+1.50+ is bonded in a trigonal non-coplanar geometry to three Te2- atoms. There are two shorter (2.89 Å) and one longer (2.95 Å) In–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to five In+1.50+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five In+1.50+ atoms. In the third Te2- site, Te2- is bonded to five In+1.50+ atoms to form distorted edge-sharing TeIn5 square pyramids.