cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663798
title: Materials Data on Li2CoOF3 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: 10.17188/1663799
title: Materials Data on NaAl3 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: 10.17188/1663800
title: Materials Data on Cs2CuH8(SeO6)2 by Materials Project

description: Cs2CuH8(SeO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cs2CuH8(SeO6)2 sheet oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (3.20 Å) and two longer (3.25 Å) Cs–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.61 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom.
DOI: 10.17188/1663801
title: Materials Data on DyCdNi4 by Materials Project

description: DyNi4Cd is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Cd atoms. All Dy–Ni bond lengths are 2.91 Å. All Dy–Cd bond lengths are 3.04 Å. Ni is bonded to three equivalent Dy, six equivalent Ni, and three equivalent Cd atoms to form a mixture of face, edge, and corner-sharing NiDy3Cd3Ni6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.50 Å) Ni–Ni bond lengths. All Ni–Cd bond lengths are 2.91 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Dy and twelve equivalent Ni atoms.
DOI: 10.17188/1663802
title: Materials Data on Mn(SiO3)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: 10.17188/1663803
title: Materials Data on LiPr(SO4)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: 10.17188/1663804
title: Materials Data on Hf(SiO)2 by Materials Project

description: Hf(SiO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Hf(SiO)2 clusters. Hf4+ is bonded in a linear geometry to two equivalent O2- atoms. Both Hf–O bond lengths are 2.01 Å. Si is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.64 Å. O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Si atom.
DOI: 10.17188/1663805
title: Materials Data on ThSc3 by Materials Project

description: ThSc3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Sc atoms to form ThSc12 cuboctahedra that share corners with four equivalent ThSc12 cuboctahedra, corners with eight equivalent ScTh4Sc8 cuboctahedra, edges with eight equivalent ThSc12 cuboctahedra, edges with sixteen equivalent ScTh4Sc8 cuboctahedra, faces with four equivalent ThSc12 cuboctahedra, and faces with fourteen ScTh4Sc8 cuboctahedra. There are eight shorter (3.33 Å) and four longer (3.42 Å) Th–Sc bond lengths. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded to four equivalent Th and eight Sc atoms to form ScTh4Sc8 cuboctahedra that share corners with twelve equivalent ScTh4Sc8 cuboctahedra, edges with eight equivalent ThSc12 cuboctahedra, edges with sixteen ScTh4Sc8 cuboctahedra, faces with four equivalent ThSc12 cuboctahedra, and faces with fourteen ScTh4Sc8 cuboctahedra. There are four shorter (3.33 Å) and four longer (3.42 Å) Sc–Sc bond lengths. In the second Sc site, Sc is bonded to four equivalent Th and eight equivalent Sc atoms to form ScTh4Sc8 cuboctahedra that share corners with four equivalent ScTh4Sc8 cuboctahedra, corners with eight equivalent ThSc12 cuboctahedra, edges with twenty-four ScTh4Sc8 cuboctahedra, faces with six equivalent ThSc12 cuboctahedra, and faces with twelve ScTh4Sc8 cuboctahedra.
DOI: 10.17188/1663806
title: Materials Data on NdCdAu by Materials Project

description: NdAuCd crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five Au and six equivalent Cd atoms. There are four shorter (3.15 Å) and one longer (3.27 Å) Nd–Au bond lengths. There are two shorter (3.34 Å) and four longer (3.49 Å) Nd–Cd bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Cd atoms. All Au–Cd bond lengths are 2.88 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Cd atoms. All Au–Cd bond lengths are 3.02 Å. Cd is bonded in a 4-coordinate geometry to six equivalent Nd and four Au atoms.
DOI: 10.17188/1663807
title: Materials Data on LiVSiO4 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: 10.17188/1663808
title: Materials Data on CsNaMoO6 by Materials Project

description: CsNaMoO6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.54 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.90 Å. Mo is bonded in a tetrahedral geometry to four O atoms. There are a spread of Mo–O bond distances ranging from 1.79–1.83 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Cs and two equivalent Na atoms. In the second O site, O is bonded in a 4-coordinate geometry to one Cs, two equivalent Na, and one Mo atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Cs and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Mo atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Cs and one Mo atom. In the sixth O site, O is bonded in a distorted T-shaped geometry to one Cs and two equivalent Na atoms.
DOI: 10.17188/1663809
title: Materials Data on Sn7(SI3)2 by Materials Project

description: Sn7(SI3)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sn7(SI3)2 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Sn and two I atoms. Both Sn–Sn bond lengths are 3.01 Å. There are one shorter (3.07 Å) and one longer (3.31 Å) Sn–I bond lengths. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent S atoms. There are one shorter (2.64 Å) and two longer (2.77 Å) Sn–S bond lengths. In the third Sn site, Sn is bonded in a square co-planar geometry to four equivalent Sn atoms. In the fourth Sn site, Sn is bonded to one S and four I atoms to form distorted edge-sharing SnSI4 square pyramids. The Sn–S bond length is 2.68 Å. There are two shorter (3.19 Å) and two longer (3.30 Å) Sn–I bond lengths. S is bonded to four Sn atoms to form a mixture of corner and edge-sharing SSn4 trigonal pyramids. There are three inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Sn atom. In the second I site, I is bonded in a trigonal non-coplanar geometry to three Sn atoms. In the third I site, I is bonded in an L-shaped geometry to two equivalent Sn atoms.
DOI: 10.17188/1663810
title: Materials Data on BiO2 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: 10.17188/1663811
title: Materials Data on Ba2P7I by Materials Project

description: Ba2P7I crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to seven P+0.43- and four equivalent I1- atoms. There are a spread of Ba–P bond distances ranging from 3.41–3.55 Å. There are a spread of Ba–I bond distances ranging from 3.55–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight P+0.43- and one I1- atom. There are a spread of Ba–P bond distances ranging from 3.39–3.69 Å. The Ba–I bond length is 3.53 Å. There are five inequivalent P+0.43- sites. In the first P+0.43- site, P+0.43- is bonded in a 4-coordinate geometry to one Ba2+ and three P+0.43- atoms. There are one shorter (2.17 Å) and two longer (2.25 Å) P–P bond lengths. In the second P+0.43- site, P+0.43- is bonded to one Ba2+ and three P+0.43- atoms to form PBaP3 tetrahedra that share corners with four equivalent IBa5 square pyramids and corners with four equivalent PBa3P2 trigonal bipyramids. There are two shorter (2.19 Å) and one longer (2.20 Å) P–P bond lengths. In the third P+0.43- site, P+0.43- is bonded to three equivalent Ba2+ and two P+0.43- atoms to form distorted PBa3P2 square pyramids that share corners with two equivalent PBa3P2 square pyramids, corners with three equivalent IBa5 square pyramids, corners with four equivalent PBa3P2 trigonal bipyramids, edges with two equivalent PBa3P2 square pyramids, and edges with two equivalent PBa3P2 trigonal bipyramids. In the fourth P+0.43- site, P+0.43- is bonded to three Ba2+ and two P+0.43- atoms to form PBa3P2 trigonal bipyramids that share corners with two equivalent PBa3P2 square pyramids, corners with three equivalent IBa5 square pyramids, corners with two equivalent PBaP3 tetrahedra, corners with two equivalent PBa3P2 trigonal bipyramids, an edgeedge with one PBa3P2 square pyramid, edges with three equivalent IBa5 square pyramids, and edges with three equivalent PBa3P2 trigonal bipyramids. The P–P bond length is 2.16 Å. In the fifth P+0.43- site, P+0.43- is bonded in a 5-coordinate geometry to two Ba2+ and three P+0.43- atoms. The P–P bond length is 2.35 Å. I1- is bonded to five Ba2+ atoms to form distorted IBa5 square pyramids that share corners with three equivalent PBa3P2 square pyramids, corners with four equivalent IBa5 square pyramids, corners with four equivalent PBaP3 tetrahedra, corners with six equivalent PBa3P2 trigonal bipyramids, edges with four equivalent IBa5 square pyramids, and edges with six equivalent PBa3P2 trigonal bipyramids.
DOI: 10.17188/1663813
title: Materials Data on Pr2Al7Cu by Materials Project

description: Pr2CuAl7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Pr–Cu bond lengths are 3.31 Å. There are a spread of Pr–Al bond distances ranging from 3.20–3.43 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Pr–Al bond distances ranging from 3.27–3.57 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. There are one shorter (2.41 Å) and four longer (2.50 Å) Cu–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to four Pr, two equivalent Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded to four Pr and eight Al atoms to form a mixture of distorted face and corner-sharing AlPr4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.64–3.02 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. The Al–Al bond length is 2.54 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. In the fifth Al site, Al is bonded in a distorted single-bond geometry to four equivalent Pr, one Cu, and four equivalent Al atoms.
DOI: 10.17188/1663815
title: Materials Data on LiMnPO4 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: 10.17188/1663816
title: Materials Data on Li3MnBAsO7 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: 10.17188/1663819
title: Materials Data on TbCo9Si2 by Materials Project

description: TbCo9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eighteen Co atoms. There are a spread of Tb–Co bond distances ranging from 3.01–3.13 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to two equivalent Tb, eight equivalent Co, and four equivalent Si atoms. All Co–Co bond lengths are 2.61 Å. All Co–Si bond lengths are 2.54 Å. In the second Co site, Co is bonded to two equivalent Tb, eight Co, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing CoTb2Co8Si2 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.66 Å. There are one shorter (2.35 Å) and one longer (2.37 Å) Co–Si bond lengths. Si is bonded in a 10-coordinate geometry to ten Co atoms.
DOI: 10.17188/1663820
title: Materials Data on V3(OF3)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: 10.17188/1663821
title: Materials Data on Li5Mn6(BO3)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: 10.17188/1663823
title: Materials Data on CdHOF by Materials Project

description: Cd(OH)F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Cd2+ is bonded to three equivalent O2- and three equivalent F1- atoms to form a mixture of edge and corner-sharing CdO3F3 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are two shorter (2.28 Å) and one longer (2.29 Å) Cd–O bond lengths. There are one shorter (2.36 Å) and two longer (2.39 Å) Cd–F bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Cd2+ and one H1+ atom. F1- is bonded in a 3-coordinate geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1663824
title: Materials Data on La5Si3O13 by Materials Project

description: La5Si3O13 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent La+2.80+ sites. In the first La+2.80+ site, La+2.80+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.50–2.92 Å. In the second La+2.80+ site, La+2.80+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.77 Å. In the third La+2.80+ site, La+2.80+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.92 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La+2.80+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La+2.80+ and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent La+2.80+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La+2.80+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La+2.80+ and one Si4+ atom.
DOI: 10.17188/1663826
title: Materials Data on Pr2Co7 by Materials Project

description: Pr2Co7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.92–3.26 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.92–3.26 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Pr–Co bond distances ranging from 2.95–3.24 Å. In the fourth Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.92–3.26 Å. In the fifth Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.92–3.26 Å. In the sixth Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.92–3.26 Å. There are seven inequivalent Co sites. In the first Co site, Co is bonded to four Pr and eight Co atoms to form a mixture of face, edge, and corner-sharing CoPr4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.46–2.53 Å. In the second Co site, Co is bonded to six equivalent Pr and six equivalent Co atoms to form CoPr6Co6 cuboctahedra that share corners with twelve equivalent CoPr5Co7 cuboctahedra, edges with six equivalent CoPr6Co6 cuboctahedra, and faces with eighteen equivalent CoPr5Co7 cuboctahedra. All Co–Co bond lengths are 2.63 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. There are three shorter (2.45 Å) and three longer (2.48 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. There are three shorter (2.45 Å) and one longer (2.46 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to four Pr and eight Co atoms to form a mixture of face, edge, and corner-sharing CoPr4Co8 cuboctahedra. Both Co–Pr bond lengths are 3.15 Å. There are two shorter (2.46 Å) and four longer (2.53 Å) Co–Co bond lengths. In the sixth Co site, Co is bonded to five Pr and seven Co atoms to form a mixture of distorted face, edge, and corner-sharing CoPr5Co7 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.56 Å) Co–Co bond lengths. In the seventh Co site, Co is bonded to four Pr and eight Co atoms to form CoPr4Co8 cuboctahedra that share corners with sixteen CoPr5Co7 cuboctahedra, edges with ten CoPr4Co8 cuboctahedra, and faces with ten CoPr4Co8 cuboctahedra. Both Co–Co bond lengths are 2.48 Å.