cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1282771
title: Materials Data on K2In12Se19 by Materials Project

description: K2In12Se19 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (3.44 Å) and three longer (3.60 Å) K–Se bond lengths. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra and corners with four equivalent InSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.58–2.71 Å. In the second In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 trigonal bipyramids that share corners with four equivalent InSe4 tetrahedra, corners with three equivalent InSe5 trigonal bipyramids, and edges with three equivalent InSe5 trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.60–3.24 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent In3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and three In3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted octahedral geometry to six equivalent In3+ atoms.
DOI: 10.17188/1282772
title: Materials Data on Sr2RuO6 by Materials Project

description: Sr2RuO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.66 Å. Ru is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.79 Å) and two longer (2.04 Å) Ru–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr, one Ru, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded in a T-shaped geometry to two equivalent Sr and one Ru atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sr and one O atom.
DOI: 10.17188/1282773
title: Materials Data on Nd2PbS4 (SG:122) 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: 10.17188/1282774
title: Materials Data on Li5SnP3 by Materials Project

description: Li5SnP3 is Fluorite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent SnP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one SnP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.55–2.64 Å. In the second Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent SnP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one SnP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.58–2.67 Å. In the third Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with two equivalent SnP4 tetrahedra, corners with fourteen LiP4 tetrahedra, edges with two equivalent SnP4 tetrahedra, and edges with four LiP4 tetrahedra. There are two shorter (2.59 Å) and two longer (2.62 Å) Li–P bond lengths. Sn4+ is bonded to four P3- atoms to form SnP4 tetrahedra that share corners with two equivalent SnP4 tetrahedra, corners with fourteen LiP4 tetrahedra, and edges with six LiP4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.66 Å) Sn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Sn4+ atoms. In the second P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Sn4+ atom.
DOI: 10.17188/1282775
title: Materials Data on CsClO4 by Materials Project

description: CsClO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.12 Å. In the second Cs site, Cs is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.14 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Cs and one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to three Cs and one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a distorted single-bond geometry to three Cs and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to three Cs and one Cl atom. The O–Cl bond length is 1.46 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to three Cs and one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to three Cs and one Cl atom. The O–Cl bond length is 1.46 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to three Cs and one Cl atom. The O–Cl bond length is 1.46 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to three Cs and one Cl atom. The O–Cl bond length is 1.46 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1282776
title: Materials Data on KNO3 by Materials Project

description: KNO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.03 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.00 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.27 Å) N–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one N5+ atom.
DOI: 10.17188/1282777
title: Materials Data on Cu3AsSe4 by Materials Project

description: Cu3AsSe4 is Lavarevi\'{c}ite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent AsSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are one shorter (2.39 Å) and three longer (2.40 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent AsSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cu–Se bond lengths are 2.40 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent AsSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.43 Å) Cu–Se bond lengths. As5+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with twelve CuSe4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) As–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SeCu3As tetrahedra. In the second Se2- site, Se2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SeCu3As tetrahedra. In the third Se2- site, Se2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SeCu3As tetrahedra. In the fourth Se2- site, Se2- is bonded to three Cu1+ and one As5+ atom to form corner-sharing SeCu3As tetrahedra.
DOI: 10.17188/1282778
title: Materials Data on Al2CrS4 (SG:74) 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: 10.17188/1282779
title: Materials Data on Ag4AuS2 by Materials Project

description: AuAg4S2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Au1- is bonded to six Ag+1.25+ and two equivalent S2- atoms to form distorted AuAg6S2 hexagonal bipyramids that share corners with two equivalent AuAg6S2 hexagonal bipyramids, edges with two equivalent AuAg6S2 hexagonal bipyramids, and edges with four equivalent SAg6 octahedra. There are four shorter (2.93 Å) and two longer (3.03 Å) Au–Ag bond lengths. Both Au–S bond lengths are 2.59 Å. There are two inequivalent Ag+1.25+ sites. In the first Ag+1.25+ site, Ag+1.25+ is bonded in a 4-coordinate geometry to one Au1-, three Ag+1.25+, and three S2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.92–3.00 Å. There are a spread of Ag–S bond distances ranging from 2.62–2.68 Å. In the second Ag+1.25+ site, Ag+1.25+ is bonded in a 5-coordinate geometry to two equivalent Au1-, two equivalent Ag+1.25+, and three S2- atoms. There are a spread of Ag–S bond distances ranging from 2.51–2.79 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted body-centered cubic geometry to two equivalent Au1- and six Ag+1.25+ atoms. In the second S2- site, S2- is bonded to six Ag+1.25+ atoms to form SAg6 octahedra that share edges with four equivalent AuAg6S2 hexagonal bipyramids and edges with two equivalent SAg6 octahedra.
DOI: 10.17188/1282780
title: Materials Data on KBi2F7 by Materials Project

description: KBi2F7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.27 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.19–2.68 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Bi–F bond distances ranging from 2.18–2.76 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to three equivalent K1+ and one Bi3+ atom to form distorted corner-sharing FK3Bi tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent K1+ and one Bi3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Bi3+ atoms.
DOI: 10.17188/1282781
title: Materials Data on Ge5(Te4As)2 by Materials Project

description: Ge5(AsTe4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with four GeTe6 octahedra, edges with two equivalent AsTe6 octahedra, and edges with ten GeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ge–Te bond distances ranging from 2.94–2.97 Å. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent AsTe6 octahedra, edges with two equivalent AsTe6 octahedra, and edges with nine GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.95 Å) and four longer (2.97 Å) Ge–Te bond lengths. In the third Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with five GeTe6 octahedra, edges with four equivalent AsTe6 octahedra, and edges with six GeTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ge–Te bond distances ranging from 2.90–2.99 Å. As2- is bonded to six Te2- atoms to form AsTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent AsTe6 octahedra, edges with two equivalent AsTe6 octahedra, and edges with seven GeTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of As–Te bond distances ranging from 2.94–2.97 Å. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to five Ge4+ and one As2- atom to form TeGe5As octahedra that share corners with three equivalent TeGe5As octahedra, corners with three equivalent TeGe2As3 square pyramids, edges with five TeGe5As octahedra, and edges with six TeGe4As square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the second Te2- site, Te2- is bonded to four Ge4+ and one As2- atom to form TeGe4As square pyramids that share a cornercorner with one TeGe6 octahedra, corners with five TeGe4As square pyramids, edges with six TeGe6 octahedra, and edges with two equivalent TeGe2As3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the third Te2- site, Te2- is bonded in a square co-planar geometry to two equivalent Ge4+ and two equivalent As2- atoms. In the fourth Te2- site, Te2- is bonded to two Ge4+ and three equivalent As2- atoms to form TeGe2As3 square pyramids that share corners with three equivalent TeGe5As octahedra, corners with four TeGe4As square pyramids, edges with three TeGe5As octahedra, and edges with four TeGe4As square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fifth Te2- site, Te2- is bonded to six Ge4+ atoms to form TeGe6 octahedra that share corners with two equivalent TeGe6 octahedra, corners with two equivalent TeGe4As square pyramids, edges with six equivalent TeGe5As octahedra, and edges with six TeGe4As square pyramids. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1282782
title: Materials Data on Pr2PbS4 by Materials Project

description: Pr2PbS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Pr3+ is bonded to eight equivalent S2- atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent PrS8 hexagonal bipyramids, corners with four equivalent PbS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, faces with four equivalent PrS8 hexagonal bipyramids, and faces with four equivalent PbS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.89–3.13 Å. Pb2+ is bonded to eight equivalent S2- atoms to form distorted PbS8 hexagonal bipyramids that share corners with eight equivalent PrS8 hexagonal bipyramids, edges with four equivalent PbS8 hexagonal bipyramids, and faces with eight equivalent PrS8 hexagonal bipyramids. There are four shorter (2.99 Å) and four longer (3.16 Å) Pb–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1282783
title: Materials Data on Hg2AsF6 by Materials Project

description: Hg2AsF6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a square co-planar geometry to four F1- atoms. All Hg–F bond lengths are 2.81 Å. In the second Hg2+ site, Hg2+ is bonded in a square co-planar geometry to four F1- atoms. There are two shorter (2.81 Å) and two longer (2.82 Å) Hg–F bond lengths. As2+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.76 Å) and four longer (1.78 Å) As–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one As2+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Hg2+ and one As2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one As2+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Hg2+ and one As2+ atom. Both F–Hg bond lengths are 2.82 Å. The F–As bond length is 1.78 Å.
DOI: 10.17188/1282784
title: Materials Data on Ce5AgS8 by Materials Project

description: Ce5AgS8 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.84–3.13 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.85 Å) and four longer (3.02 Å) Ce–S bond lengths. Ag1+ is bonded in a distorted hexagonal bipyramidal geometry to eight S2- atoms. There are four shorter (2.85 Å) and four longer (3.19 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Ce3+ and one Ag1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ce3+ and one Ag1+ atom.
DOI: 10.17188/1282785
title: Materials Data on Co2RhS4 (SG:74) 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: 10.17188/1282786
title: Materials Data on Tb2PbS4 by Materials Project

description: Tb2PbS4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Tb–S bond distances ranging from 2.77–3.09 Å. Pb2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.93 Å) and four longer (3.12 Å) Pb–S bond lengths. S2- is bonded in a 6-coordinate geometry to four equivalent Tb3+ and two equivalent Pb2+ atoms.
DOI: 10.17188/1282787
title: Materials Data on Hg(Mo3S4)2 (SG:148) 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: 10.17188/1282789
title: Materials Data on Ca(YbS2)2 by Materials Project

description: CaYb2S4 is Magnesium tetraboride-derived structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.83 Å) and four longer (3.19 Å) Ca–S bond lengths. Yb3+ is bonded to eight equivalent S2- atoms to form a mixture of distorted face, edge, and corner-sharing YbS8 hexagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.84–2.95 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four equivalent Yb3+ atoms.
DOI: 10.17188/1282790
title: Materials Data on MgPS3 by Materials Project

description: MgPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one MgPS3 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six S2- atoms to form edge-sharing MgS6 octahedra. All Mg–S bond lengths are 2.64 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.04 Å) and one longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mg2+ and one P4+ atom.