cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709792
title: Materials Data on GdTlS2O9 by Materials Project

description: GdTlS2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.53 Å. Tl3+ is bonded in a 1-coordinate geometry to one O2- atom. The Tl–O bond length is 2.79 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Gd3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Gd3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one S6+ atom.
DOI: 10.17188/1709793
title: Materials Data on NaTi4(CuO4)3 by Materials Project

description: NaTi4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent O2- atoms to form NaO12 cuboctahedra that share faces with eight equivalent TiO6 octahedra. All Na–O bond lengths are 2.65 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with two equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Ti–O bond lengths are 1.98 Å. Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Ti4+, and one Cu+2.33+ atom.
DOI: 10.17188/1709794
title: Materials Data on Cr3(FeO4)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: 10.17188/1709797
title: Materials Data on Na2IrN2 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: 10.17188/1709798
title: Materials Data on Tb4InGe4Rh by Materials Project

description: Tb4RhInGe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to two equivalent Rh and six Ge atoms. Both Tb–Rh bond lengths are 3.37 Å. There are a spread of Tb–Ge bond distances ranging from 2.95–3.03 Å. In the second Tb site, Tb is bonded in a 11-coordinate geometry to three equivalent Rh, two equivalent In, and six Ge atoms. There are one shorter (3.10 Å) and two longer (3.13 Å) Tb–Rh bond lengths. Both Tb–In bond lengths are 3.41 Å. There are a spread of Tb–Ge bond distances ranging from 2.95–3.11 Å. In the third Tb site, Tb is bonded in a 9-coordinate geometry to one Rh, two equivalent In, and six Ge atoms. The Tb–Rh bond length is 3.25 Å. Both Tb–In bond lengths are 3.39 Å. There are a spread of Tb–Ge bond distances ranging from 2.98–3.11 Å. In the fourth Tb site, Tb is bonded in a 10-coordinate geometry to four In and six Ge atoms. There are two shorter (3.44 Å) and two longer (3.48 Å) Tb–In bond lengths. There are a spread of Tb–Ge bond distances ranging from 2.97–3.23 Å. Rh is bonded in a 4-coordinate geometry to six Tb and four Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.49–2.58 Å. There are two inequivalent In sites. In the first In site, In is bonded to eight Tb and four Ge atoms to form a mixture of corner and face-sharing InTb8Ge4 cuboctahedra. There are two shorter (2.88 Å) and two longer (3.13 Å) In–Ge bond lengths. In the second In site, In is bonded to eight Tb and four Ge atoms to form a mixture of corner and face-sharing InTb8Ge4 cuboctahedra. There are two shorter (2.87 Å) and two longer (2.92 Å) In–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, two In, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Tb, one Rh, one In, and one Ge atom. The Ge–Ge bond length is 2.66 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb, one In, and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Tb, three equivalent Rh, and one Ge atom.
DOI: 10.17188/1709799
title: Materials Data on LiVP2HO8 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: 10.17188/1709800
title: Materials Data on SmNi3Sn2 by Materials Project

description: SmNi3Sn2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to nine Ni and nine Sn atoms. There are six shorter (3.20 Å) and three longer (3.31 Å) Sm–Ni bond lengths. There are six shorter (3.45 Å) and three longer (3.53 Å) Sm–Sn bond lengths. In the second Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni and six Sn atoms. There are six shorter (3.02 Å) and six longer (3.48 Å) Sm–Ni bond lengths. All Sm–Sn bond lengths are 3.20 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Sn atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.51–2.62 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Sn atoms. Both Ni–Ni bond lengths are 2.71 Å. There are a spread of Ni–Sn bond distances ranging from 2.51–2.62 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Sn atoms. There are one shorter (2.69 Å) and two longer (2.72 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.51–2.62 Å. In the fourth Ni site, Ni is bonded to four Sm, four equivalent Ni, and four Sn atoms to form a mixture of distorted corner and face-sharing NiSm4Ni4Sn4 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.69 Å) Ni–Sn bond lengths. In the fifth Ni site, Ni is bonded to four Sm, four Ni, and four Sn atoms to form a mixture of distorted corner and face-sharing NiSm4Ni4Sn4 cuboctahedra. There are two shorter (2.59 Å) and two longer (2.69 Å) Ni–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four Sm and six Ni atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four Sm and six Ni atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to four equivalent Sm and six Ni atoms. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to four equivalent Sm and six Ni atoms.
DOI: 10.17188/1709801
title: Materials Data on Cs2PH5O6 by Materials Project

description: Cs2PH5O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two H1+ and eight O2- atoms. There are one shorter (3.11 Å) and one longer (3.14 Å) Cs–H bond lengths. There are a spread of Cs–O bond distances ranging from 3.00–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eight H1+ and eight O2- atoms. There are a spread of Cs–H bond distances ranging from 3.15–3.31 Å. There are a spread of Cs–O bond distances ranging from 3.12–3.62 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.64 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two Cs1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one O2- atom. The H–O bond length is 1.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cs1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Cs1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to four Cs1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to four Cs1+ and two H1+ atoms.
DOI: 10.17188/1709802
title: Materials Data on Li4Fe5Ni(PO4)6 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: 10.17188/1709803
title: Materials Data on LaS by Materials Project

description: LaS is alpha carbon monoxide-like structured and crystallizes in the orthorhombic Pmm2 space group. The structure is zero-dimensional and consists of two LaS clusters. La2+ is bonded in a single-bond geometry to one S2- atom. The La–S bond length is 2.34 Å. S2- is bonded in a single-bond geometry to one La2+ atom.
DOI: 10.17188/1709804
title: Materials Data on K3GaF6 by Materials Project

description: K3GaF6 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 GaF6 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 GaF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.52 Å. Ga3+ is bonded to six equivalent F1- atoms to form GaF6 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 Ga–F bond lengths are 1.92 Å. F1- is bonded in a distorted linear geometry to five K1+ and one Ga3+ atom.
DOI: 10.17188/1709805
title: Materials Data on TlN2Cl5O by Materials Project

description: TlCl3N2Cl2O crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight ammonia molecules, four chlorine monoxide molecules, and four thallium(iii) chloride molecules.
DOI: 10.17188/1709806
title: Materials Data on Cs2U2Mo3O16 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: 10.17188/1709807
title: Materials Data on Na2DyCuCl6 by Materials Project

description: (Na)2DyCuCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one DyCuCl6 framework. In the DyCuCl6 framework, Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent CuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.62 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent DyCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.51 Å. Cl1- is bonded in a linear geometry to one Dy3+ and one Cu1+ atom.
DOI: 10.17188/1709809
title: Materials Data on CoMo by Materials Project

description: CoMo crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with eighteen equivalent MoCo6Mo6 cuboctahedra, edges with six equivalent MoCo6Mo6 cuboctahedra, edges with twelve equivalent CoCo6Mo6 cuboctahedra, faces with eight equivalent MoCo6Mo6 cuboctahedra, and faces with twelve equivalent CoCo6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.69 Å. All Mo–Co bond lengths are 2.61 Å. Co is bonded to six equivalent Mo and six equivalent Co atoms to form distorted CoCo6Mo6 cuboctahedra that share corners with eighteen equivalent CoCo6Mo6 cuboctahedra, edges with six equivalent CoCo6Mo6 cuboctahedra, edges with twelve equivalent MoCo6Mo6 cuboctahedra, faces with eight equivalent CoCo6Mo6 cuboctahedra, and faces with twelve equivalent MoCo6Mo6 cuboctahedra. All Co–Co bond lengths are 2.69 Å.
DOI: 10.17188/1709810
title: Materials Data on H2Pd(PbO2)2 by Materials Project

description: PdH2(PbO2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.07 Å) and two longer (2.08 Å) Pd–O bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.06 Å) Pd–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.71 Å. In the second Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted edge-sharing PbO5 trigonal bipyramids. There are a spread of Pb–O bond distances ranging from 2.34–2.64 Å. There are two 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 0.98 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Pd2+ and three Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPdPb3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Pd2+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Pd2+, two Pb2+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pd2+, one Pb2+, and one H1+ atom.
DOI: 10.17188/1709811
title: Materials Data on NaAlSiO4 by Materials Project

description: NaAlSiO4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.94–3.02 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.51–2.87 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to three equivalent Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom.
DOI: 10.17188/1709812
title: Materials Data on Sr2YbSbO6 by Materials Project

description: Sr2YbSbO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c 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 2.55–2.95 Å. Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There are four shorter (2.27 Å) and two longer (2.28 Å) Yb–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent YbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. All Sb–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Yb3+, and one Sb5+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Yb3+, and one Sb5+ atom. In the third O2- site, O2- is bonded to two equivalent Sr2+, one Yb3+, and one Sb5+ atom to form distorted corner-sharing OSr2YbSb tetrahedra.
DOI: 10.17188/1709813
title: Materials Data on Na2In2GeS6 by Materials Project

description: Na2In2GeS6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four S2- atoms to form distorted NaS4 trigonal pyramids that share corners with three equivalent NaS5 square pyramids, corners with two equivalent GeS4 tetrahedra, and corners with six InS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.77–3.12 Å. In the second Na1+ site, Na1+ is bonded to five S2- atoms to form distorted NaS5 square pyramids that share a cornercorner with one GeS4 tetrahedra, corners with seven InS4 tetrahedra, corners with three equivalent NaS4 trigonal pyramids, and an edgeedge with one GeS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.81–3.19 Å. 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 four equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and corners with three equivalent NaS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.48–2.53 Å. In the second In3+ site, In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with three equivalent NaS5 square pyramids, corners with two equivalent InS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and corners with three equivalent NaS4 trigonal pyramids. There are a spread of In–S bond distances ranging from 2.49–2.54 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one NaS5 square pyramid, corners with four InS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, and an edgeedge with one NaS5 square pyramid. There are three shorter (2.23 Å) and one longer (2.26 Å) Ge–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two Na1+ and two In3+ atoms to form corner-sharing SNa2In2 tetrahedra. In the second S2- site, S2- is bonded to two Na1+ and two In3+ atoms to form corner-sharing SNa2In2 tetrahedra. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one In3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Na1+, one In3+, and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one In3+, and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Na1+, one In3+, and one Ge4+ atom.