cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1731835
title: Materials Data on LuCdNi4 by Materials Project

description: LuNi4Cd is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Cd atoms. All Lu–Ni bond lengths are 2.89 Å. All Lu–Cd bond lengths are 3.01 Å. Ni is bonded to three equivalent Lu, six equivalent Ni, and three equivalent Cd atoms to form a mixture of corner, edge, and face-sharing NiLu3Cd3Ni6 cuboctahedra. There are three shorter (2.45 Å) and three longer (2.47 Å) Ni–Ni bond lengths. All Ni–Cd bond lengths are 2.88 Å. Cd is bonded in a 4-coordinate geometry to four equivalent Lu and twelve equivalent Ni atoms.
DOI: 10.17188/1731836
title: Materials Data on NaSrPH18SO12 by Materials Project

description: NaSrPH18SO12 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.45 Å) and three longer (2.48 Å) Na–O bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are six shorter (2.65 Å) and three longer (2.85 Å) Sr–O bond lengths. P5+ is bonded in a distorted tetrahedral geometry to one S2- and three equivalent O2- atoms. The P–S bond length is 2.06 Å. All P–O bond lengths are 1.55 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S2- is bonded in a single-bond geometry to one P5+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Na1+, one Sr2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Sr2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one P5+ and three H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms.
DOI: 10.17188/1731837
title: Materials Data on Li2MnO2F 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: 10.17188/1731838
title: Materials Data on CuSO9 by Materials Project

description: CuSO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.53 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent SO4 trigonal pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.42 Å. S is bonded to four O atoms to form distorted SO4 trigonal pyramids that share corners with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 35–45°. There are a spread of S–O bond distances ranging from 1.43–2.11 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cu and one S atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Cu and one S atom. In the third O site, O is bonded in a bent 120 degrees geometry to one S and one O atom. The O–O bond length is 1.29 Å. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.31 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cu and one O atom. The O–O bond length is 1.40 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.29 Å. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two O atoms.
DOI: 10.17188/1731839
title: Materials Data on Cs3LaCl6 by Materials Project

description: Cs3LaCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight cesium molecules and one CsLaCl6 framework. In the CsLaCl6 framework, Cs1+ is bonded to six equivalent Cl1- atoms to form CsCl6 octahedra that share corners with six equivalent LaCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.29 Å. La3+ is bonded to six equivalent Cl1- atoms to form LaCl6 octahedra that share corners with six equivalent CsCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–Cl bond lengths are 2.78 Å. Cl1- is bonded in a linear geometry to one Cs1+ and one La3+ atom.
DOI: 10.17188/1731840
title: Materials Data on Li2(CoO2)3 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: 10.17188/1731841
title: Materials Data on NaCaGaSi2O7 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: 10.17188/1731842
title: Materials Data on Li2V5O10 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: 10.17188/1731844
title: Materials Data on Li6V3P8O29 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: 10.17188/1731845
title: Materials Data on Pr5Pb3 by Materials Project

description: Pr5Pb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Pr–Pb bond lengths are 3.45 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Pr–Pb bond distances ranging from 3.32–3.84 Å. Pb is bonded in a 9-coordinate geometry to nine Pr atoms.
DOI: 10.17188/1731846
title: Materials Data on Th4Co10Si by Materials Project

description: Th4Co10Si crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to six Co atoms. There are a spread of Th–Co bond distances ranging from 2.58–3.25 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to four equivalent Th, eight equivalent Co, and two equivalent Si atoms. There are four shorter (2.43 Å) and four longer (2.85 Å) Co–Co bond lengths. Both Co–Si bond lengths are 2.75 Å. In the second Co site, Co is bonded in a 2-coordinate geometry to two equivalent Th, two equivalent Co, and one Si atom. The Co–Si bond length is 2.59 Å. Si is bonded in a 12-coordinate geometry to twelve Co atoms.
DOI: 10.17188/1731847
title: Materials Data on Sc3InS6 by Materials Project

description: Sc3InS6 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sc–S bond distances ranging from 2.66–2.81 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sc–S bond distances ranging from 2.61–2.98 Å. In the third Sc3+ site, Sc3+ is bonded to seven S2- atoms to form distorted ScS7 pentagonal bipyramids that share a cornercorner with one InS6 octahedra, edges with two equivalent InS6 octahedra, and edges with two equivalent ScS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sc–S bond distances ranging from 2.59–2.79 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six S2- atoms to form InS6 octahedra that share edges with two equivalent InS6 octahedra and edges with four equivalent ScS7 pentagonal bipyramids. There are four shorter (2.57 Å) and two longer (2.58 Å) In–S bond lengths. In the second In3+ site, In3+ is bonded to six S2- atoms to form distorted InS6 octahedra that share corners with two equivalent ScS7 pentagonal bipyramids and edges with two equivalent InS6 octahedra. There are a spread of In–S bond distances ranging from 2.46–3.02 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Sc3+ atoms. In the second S2- site, S2- is bonded to three Sc3+ and two equivalent In3+ atoms to form distorted SSc3In2 trigonal bipyramids that share corners with four equivalent SSc3In2 trigonal bipyramids, corners with three equivalent SSc3In trigonal pyramids, edges with four equivalent SSc4In square pyramids, and an edgeedge with one SSc3In2 trigonal bipyramid. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Sc3+ and two equivalent In3+ atoms. In the fourth S2- site, S2- is bonded to four Sc3+ and one In3+ atom to form distorted SSc4In square pyramids that share a cornercorner with one SSc4In square pyramid, corners with two equivalent SSc3In trigonal pyramids, edges with two equivalent SSc4In square pyramids, and edges with four equivalent SSc3In2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three Sc3+ and one In3+ atom to form distorted SSc3In trigonal pyramids that share corners with two equivalent SSc4In square pyramids, corners with three equivalent SSc3In2 trigonal bipyramids, and corners with three equivalent SSc3In trigonal pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Sc3+ atoms.
DOI: 10.17188/1731848
title: Materials Data on LaMnO3 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: 10.17188/1731849
title: Materials Data on CdP2H10(NO4)2 by Materials Project

description: CdP2N2H8O7H2O crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one CdP2N2H8O7 sheet oriented in the (1, 0, 0) direction. In the CdP2N2H8O7 sheet, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three PN2O2 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.25–2.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share a cornercorner with one CdO6 octahedra and corners with two equivalent PN2O2 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is one shorter (1.67 Å) and one longer (1.68 Å) P–N bond length. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. In the second P5+ site, P5+ is bonded to two N3- and two O2- atoms to form PN2O2 tetrahedra that share corners with two equivalent CdO6 octahedra and corners with two equivalent PN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 37–54°. Both P–N bond lengths are 1.67 Å. There is one shorter (1.52 Å) and one longer (1.53 Å) P–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.04 Å. There are eight 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. 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 N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms.
DOI: 10.17188/1731850
title: Materials Data on ErReB4 by Materials Project

description: ErReB4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Er3+ is bonded in a 4-coordinate geometry to fourteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.65–2.81 Å. Re3+ is bonded in a 10-coordinate geometry to ten B+1.50- atoms. There are a spread of Re–B bond distances ranging from 2.31–2.39 Å. There are four inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Re3+, and three B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.76–1.85 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to two equivalent Er3+, four equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the third B+1.50- site, B+1.50- is bonded in a 3-coordinate geometry to four equivalent Er3+, two equivalent Re3+, and three B+1.50- atoms. There is one shorter (1.76 Å) and one longer (1.82 Å) B–B bond length. In the fourth B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Re3+, and three B+1.50- atoms.
DOI: 10.17188/1731851
title: Materials Data on LiCo3Sb(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: 10.17188/1731852
title: Materials Data on Sr2Pr2MnCuO8 by Materials Project

description: Sr2Pr2MnCuO8 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.77 Å. Pr3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.28–2.75 Å. Mn4+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.93 Å) and two longer (2.26 Å) Mn–O bond lengths. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.93 Å) and two longer (2.03 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Pr3+, and one Mn4+ atom to form distorted OSr4PrMn octahedra that share corners with seventeen OSr4Mn2 octahedra, edges with eight OSr4PrMn octahedra, and faces with four equivalent OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the second O2- site, O2- is bonded to one Sr2+, four equivalent Pr3+, and one Cu2+ atom to form distorted OSrPr4Cu octahedra that share corners with seventeen OSr4Mn2 octahedra, edges with eight OSr4PrMn octahedra, and faces with four equivalent OPr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Mn4+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the fourth O2- site, O2- is bonded to four equivalent Pr3+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OPr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°.
DOI: 10.17188/1731853
title: Materials Data on Sr3Li6Ta2O11 by Materials Project

description: Li6Sr3Ta2O11 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent TaO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent TaO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. There are a spread of Li–O bond distances ranging from 1.82–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with two equivalent TaO5 trigonal bipyramids, an edgeedge with one TaO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.09 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one TaO5 trigonal bipyramid, edges with two equivalent TaO6 octahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.77 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.81 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to five O2- atoms to form TaO5 trigonal bipyramids that share corners with eight LiO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Ta–O bond distances ranging from 1.88–2.01 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent LiO4 tetrahedra, edges with two equivalent LiO4 tetrahedra, and edges with four equivalent LiO5 trigonal bipyramids. There are two shorter (2.01 Å) and four longer (2.03 Å) Ta–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, three Sr2+, and one Ta5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Ta5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, two equivalent Sr2+, and one Ta5+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Li1+, three Sr2+, and one Ta5+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Sr2+, and one Ta5+ atom.
DOI: 10.17188/1731854
title: Materials Data on LiVSi4(HO6)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: 10.17188/1731855
title: Materials Data on CaBiPd by Materials Project

description: CaPdBi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Bi atoms. There are a spread of Ca–Pd bond distances ranging from 3.23–3.53 Å. There are a spread of Ca–Bi bond distances ranging from 3.30–3.47 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Bi atoms. There are a spread of Pd–Bi bond distances ranging from 2.79–2.95 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Ca and four equivalent Pd atoms.
DOI: 10.17188/1731856
title: Materials Data on TbSiRu2C by Materials Project

description: TbRu2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tb3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (3.10 Å) and two longer (3.11 Å) Tb–Si bond lengths. All Tb–C bond lengths are 2.67 Å. Ru+2.50+ is bonded to three equivalent Si4- and one C4- atom to form a mixture of distorted edge and corner-sharing RuSi3C tetrahedra. There are two shorter (2.48 Å) and one longer (2.49 Å) Ru–Si bond lengths. The Ru–C bond length is 1.87 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Tb3+ and six equivalent Ru+2.50+ atoms. C4- is bonded to four equivalent Tb3+ and two equivalent Ru+2.50+ atoms to form a mixture of edge and corner-sharing CTb4Ru2 octahedra. The corner-sharing octahedral tilt angles are 22°.