cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1713961
title: Materials Data on AmBrO 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: 10.17188/1713962
title: Materials Data on Fe2O3 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: 10.17188/1713963
title: Materials Data on Na3PrCl6 by Materials Project

description: (Na)2NaPrCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one NaPrCl6 framework. In the NaPrCl6 framework, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent PrCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.71 Å. Pr3+ is bonded to six equivalent Cl1- atoms to form PrCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Cl bond lengths are 2.73 Å. Cl1- is bonded in a linear geometry to one Na1+ and one Pr3+ atom.
DOI: 10.17188/1713964
title: Materials Data on H8PdS8(NO13)2 by Materials Project

description: Pd(S4O13)2(NH4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two ammonium molecules and one Pd(S4O13)2 cluster. In the Pd(S4O13)2 cluster, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.03 Å) and two longer (2.04 Å) Pd–O bond lengths. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.77 Å. In the second S4+ site, S4+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.67 Å. In the third S4+ site, S4+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.78 Å. In the fourth S4+ site, S4+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.65 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two S4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pd2+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two S4+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one S4+ atom.
DOI: 10.17188/1713965
title: Materials Data on Na8Li9(FeO4)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: 10.17188/1713966
title: Materials Data on CsTiH10C4O13 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: 10.17188/1713967
title: Materials Data on ThAlCo by Materials Project

description: ThCoAl crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 5-coordinate geometry to five Co and six equivalent Al atoms. There are four shorter (2.91 Å) and one longer (2.95 Å) Th–Co bond lengths. There are two shorter (3.19 Å) and four longer (3.25 Å) Th–Al bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three equivalent Th and six equivalent Al atoms. All Co–Al bond lengths are 2.57 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to six equivalent Th and three equivalent Al atoms. All Co–Al bond lengths are 2.79 Å. Al is bonded to six equivalent Th, four Co, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing AlTh6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.77 Å.
DOI: 10.17188/1713969
title: Materials Data on BiTe2Pb2AuS3 by Materials Project

description: AuTe2Pb2BiS3 crystallizes in the orthorhombic Pmn2_1 space group. The structure is two-dimensional and consists of two AuTe2 ribbons oriented in the (1, 0, 0) direction and one Pb2BiS3 sheet oriented in the (0, 1, 0) direction. In each AuTe2 ribbon, Au3+ is bonded in a square co-planar geometry to four Te2- atoms. All Au–Te bond lengths are 2.75 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted water-like geometry to two equivalent Au3+ atoms. In the second Te2- site, Te2- is bonded in a distorted water-like geometry to two equivalent Au3+ atoms. In the Pb2BiS3 sheet, there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.88–3.08 Å. In the second Pb2+ site, Pb2+ is bonded to five S2- atoms to form distorted PbS5 square pyramids that share corners with two equivalent BiS5 square pyramids, edges with two equivalent PbS5 square pyramids, and edges with three equivalent BiS5 square pyramids. There are a spread of Pb–S bond distances ranging from 2.81–3.03 Å. Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent PbS5 square pyramids, edges with two equivalent BiS5 square pyramids, and edges with three equivalent PbS5 square pyramids. There are a spread of Bi–S bond distances ranging from 2.66–2.90 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pb2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBi2Pb3 square pyramids. In the second S2- site, S2- is bonded to three Pb2+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SBi2Pb3 square pyramids. In the third S2- site, S2- is bonded to four Pb2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing SBiPb4 square pyramids.
DOI: 10.17188/1713970
title: Materials Data on K3CoF6 by Materials Project

description: K3CoF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent CoF6 octahedra. All K–F bond lengths are 3.15 Å. In the second K1+ site, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent CoF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.50 Å. Co3+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 1.93 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Co3+ atom.
DOI: 10.17188/1713971
title: Materials Data on KPr9(Si3O13)2 by Materials Project

description: Pr9K(SiO4)6O2 crystallizes in the trigonal P3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.02 Å. There are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.85 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.91 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.76 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.64 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Pr3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Pr3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pr3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Pr3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two Pr3+, and one Si4+ atom.
DOI: 10.17188/1713972
title: Materials Data on Ba3ReN3 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: 10.17188/1713976
title: Materials Data on ErMoO4F 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: 10.17188/1713977
title: Materials Data on Na4(WO3)9 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: 10.17188/1713978
title: Materials Data on K2NaYCl6 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: 10.17188/1713979
title: Materials Data on Al(CoO2)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: 10.17188/1713980
title: Materials Data on SrCaV(PO4)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: 10.17188/1713981
title: Materials Data on Tl2Cl3 by Materials Project

description: Tl2Cl3 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Tl2Cl3 sheets oriented in the (0, 0, 1) direction. Tl is bonded in a distorted trigonal non-coplanar geometry to six Cl atoms. There are three shorter (2.92 Å) and three longer (3.23 Å) Tl–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to six equivalent Tl atoms to form distorted edge-sharing ClTl6 octahedra. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to three equivalent Tl atoms.
DOI: 10.17188/1713983
title: Materials Data on Li3VSiO5 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: 10.17188/1713984
title: Materials Data on NaHSeO4 by Materials Project

description: NaHSeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SeO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SeO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.55 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Se–O bond distances ranging from 1.64–1.77 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Se–O bond distances ranging from 1.64–1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one Se6+ atom.
DOI: 10.17188/1713985
title: Materials Data on Mn3O4 by Materials Project

description: Mn3O4 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of four MnO ribbons oriented in the (1, 0, 0) direction and two Mn2O3 sheets oriented in the (0, 0, 1) direction. In each MnO ribbon, Mn+2.67+ is bonded in a water-like geometry to two equivalent O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Mn–O bond length. O2- is bonded in a water-like geometry to two equivalent Mn+2.67+ atoms. In each Mn2O3 sheet, Mn+2.67+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a square co-planar geometry to four equivalent Mn+2.67+ atoms.
DOI: 10.17188/1713986
title: Materials Data on NiRh by Materials Project

description: NiRh crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded to six equivalent Rh and six Ni atoms to form distorted RhNi6Rh6 cuboctahedra that share corners with twelve RhNi6Rh6 cuboctahedra, edges with twelve RhNi6Rh6 cuboctahedra, edges with twelve NiNi6Rh6 cuboctahedra, faces with six equivalent RhNi6Rh6 cuboctahedra, and faces with twelve NiNi6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.65 Å. All Rh–Ni bond lengths are 2.59 Å. In the second Rh site, Rh is bonded to ten equivalent Rh and six Ni atoms to form distorted RhNi6Rh10 cuboctahedra that share corners with ten NiNi6Rh6 cuboctahedra, corners with twelve RhNi6Rh6 cuboctahedra, edges with eight NiNi6Rh6 cuboctahedra, edges with sixteen RhNi6Rh6 cuboctahedra, faces with sixteen equivalent RhNi6Rh10 cuboctahedra, and faces with eighteen NiNi6Rh6 cuboctahedra. There are a spread of Rh–Rh bond distances ranging from 2.65–5.31 Å. All Rh–Ni bond lengths are 2.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Rh and six equivalent Ni atoms to form distorted NiNi6Rh6 cuboctahedra that share corners with twelve NiNi6Rh6 cuboctahedra, edges with twelve equivalent RhNi6Rh6 cuboctahedra, edges with twelve NiNi6Rh6 cuboctahedra, faces with six equivalent NiNi6Rh6 cuboctahedra, and faces with twelve equivalent RhNi6Rh6 cuboctahedra. All Ni–Ni bond lengths are 2.65 Å. In the second Ni site, Ni is bonded to six Rh and six equivalent Ni atoms to form distorted NiNi6Rh6 cuboctahedra that share corners with five equivalent RhNi6Rh10 cuboctahedra, corners with twelve NiNi6Rh6 cuboctahedra, edges with ten RhNi6Rh6 cuboctahedra, edges with twelve NiNi6Rh6 cuboctahedra, faces with six equivalent NiNi6Rh6 cuboctahedra, and faces with fifteen RhNi6Rh6 cuboctahedra. All Ni–Rh bond lengths are 2.59 Å. All Ni–Ni bond lengths are 2.65 Å. In the third Ni site, Ni is bonded to six Rh and six equivalent Ni atoms to form distorted NiNi6Rh6 cuboctahedra that share corners with five equivalent RhNi6Rh10 cuboctahedra, corners with twelve NiNi6Rh6 cuboctahedra, edges with ten RhNi6Rh6 cuboctahedra, edges with twelve NiNi6Rh6 cuboctahedra, faces with six equivalent NiNi6Rh6 cuboctahedra, and faces with fifteen RhNi6Rh6 cuboctahedra. All Ni–Ni bond lengths are 2.65 Å.
DOI: 10.17188/1713987
title: Materials Data on Li5MnO3F 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: 10.17188/1713988
title: Materials Data on ThV2O6 by Materials Project

description: ThV2O6 is zeta iron carbide-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Th4+ is bonded to six O2- atoms to form ThO6 octahedra that share corners with eight equivalent VO6 octahedra and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are two shorter (2.22 Å) and four longer (2.36 Å) Th–O bond lengths. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent ThO6 octahedra, corners with four equivalent VO6 octahedra, an edgeedge with one ThO6 octahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of V–O bond distances ranging from 1.88–2.14 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Th4+ and two equivalent V4+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Th4+ and two equivalent V4+ atoms.
DOI: 10.17188/1713989
title: Materials Data on Na2AlTlF6 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: 10.17188/1713990
title: Materials Data on LiCoPO4 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: 10.17188/1713991
title: Materials Data on MnCr2(SeS)2 by Materials Project

description: Cr2Mn(SeS)2 is Spinel-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr3+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form CrSe3S3 octahedra that share corners with six MnS4 tetrahedra and edges with six equivalent CrSe3S3 octahedra. All Cr–Se bond lengths are 2.55 Å. All Cr–S bond lengths are 2.44 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mn–S bond lengths are 2.45 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with twelve equivalent CrSe3S3 octahedra. The corner-sharing octahedral tilt angles are 60°. All Mn–Se bond lengths are 2.44 Å. Se2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SeMnCr3 tetrahedra. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Mn2+ atom.