cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1663942
title: Materials Data on Nd3CrS6 by Materials Project

description: Nd3CrS6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–3.08 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.86–3.16 Å. In the third Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share a cornercorner with one CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with two equivalent NdS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Nd–S bond distances ranging from 2.80–2.93 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with two equivalent CrS6 octahedra and edges with four equivalent NdS7 pentagonal bipyramids. There are two shorter (2.42 Å) and four longer (2.51 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NdS7 pentagonal bipyramids and edges with two equivalent CrS6 octahedra. There are two shorter (2.35 Å) and four longer (2.52 Å) Cr–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Cr3+ atoms. In the third S2- site, S2- is bonded to three Nd3+ and one Cr3+ atom to form distorted SNd3Cr trigonal pyramids that share corners with four SNd5 trigonal bipyramids, corners with three equivalent SNd3Cr trigonal pyramids, and a faceface with one SNd5 trigonal bipyramid. In the fourth S2- site, S2- is bonded to five Nd3+ atoms to form distorted SNd5 trigonal bipyramids that share corners with four equivalent SNd4Cr trigonal bipyramids, corners with two equivalent SNd3Cr trigonal pyramids, edges with three SNd5 trigonal bipyramids, and a faceface with one SNd3Cr trigonal pyramid. In the fifth S2- site, S2- is bonded to four Nd3+ and one Cr3+ atom to form distorted SNd4Cr trigonal bipyramids that share corners with five SNd5 trigonal bipyramids, corners with two equivalent SNd3Cr trigonal pyramids, and edges with three SNd5 trigonal bipyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Nd3+ and two equivalent Cr3+ atoms.
DOI: 10.17188/1663944
title: Materials Data on YPd2 by Materials Project

description: YPd2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y is bonded to eight equivalent Pd atoms to form distorted edge-sharing YPd8 hexagonal bipyramids. All Y–Pd bond lengths are 2.90 Å. Pd is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Pd atoms. All Pd–Pd bond lengths are 2.79 Å.
DOI: 10.17188/1663945
title: Materials Data on VAs2 by Materials Project

description: As2V crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V5+ is bonded in a 8-coordinate geometry to eight As+2.50- atoms. There are a spread of V–As bond distances ranging from 2.55–2.67 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded in a 5-coordinate geometry to five equivalent V5+ atoms. In the second As+2.50- site, As+2.50- is bonded in a 4-coordinate geometry to three equivalent V5+ and three equivalent As+2.50- atoms. There are one shorter (2.48 Å) and two longer (2.72 Å) As–As bond lengths.
DOI: 10.17188/1663946
title: Materials Data on LaYAl4 by Materials Project

description: LaYAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Al atoms. All La–Y bond lengths are 3.47 Å. All La–Al bond lengths are 3.33 Å. Y is bonded in a 12-coordinate geometry to four equivalent La and twelve equivalent Al atoms. All Y–Al bond lengths are 3.33 Å. Al is bonded to three equivalent La, three equivalent Y, and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlLa3Y3Al6 cuboctahedra. All Al–Al bond lengths are 2.84 Å.
DOI: 10.17188/1663947
title: Materials Data on NaCoH4SO6F by Materials Project

description: NaCoH4SO6F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded to five O2- and one F1- atom to form distorted NaO5F pentagonal pyramids that share corners with two equivalent CoO4F2 octahedra, corners with three equivalent SO4 tetrahedra, and edges with two equivalent CoO4F2 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.34–2.69 Å. The Na–F bond length is 2.21 Å. Co2+ is bonded to four O2- and two equivalent F1- atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra, corners with two equivalent NaO5F pentagonal pyramids, corners with two equivalent SO4 tetrahedra, and edges with two equivalent NaO5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.12 Å) and two longer (2.13 Å) Co–O bond lengths. Both Co–F bond lengths are 2.03 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 0.99 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. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CoO4F2 octahedra and corners with three equivalent NaO5F pentagonal pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co2+, and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Co2+, and two H1+ atoms. F1- is bonded in a trigonal planar geometry to one Na1+ and two equivalent Co2+ atoms.
DOI: 10.17188/1663948
title: Materials Data on TbTaRu2 by Materials Project

description: TbTaRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Tb–Ru bond lengths are 2.84 Å. Ta is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Ta–Ru bond lengths are 2.84 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Ta atoms.
DOI: 10.17188/1663949
title: Materials Data on Al2Se3 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: 10.17188/1663950
title: Materials Data on Nb2GeSb2 by Materials Project

description: (Nb(Sb))2Ge crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one germanium molecule and one Nb(Sb) sheet oriented in the (0, 0, 1) direction. In the Nb(Sb) sheet, Nb2+ is bonded in a single-bond geometry to one Sb3- atom. The Nb–Sb bond length is 2.91 Å. Sb3- is bonded to one Nb2+ and five equivalent Sb3- atoms to form a mixture of distorted edge and corner-sharing SbNbSb5 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.90 Å) and one longer (3.34 Å) Sb–Sb bond lengths.
DOI: 10.17188/1663951
title: Materials Data on AcYbAg2 by Materials Project

description: AcYbAg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Ac–Ag bond lengths are 3.32 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Ag atoms. All Yb–Ag bond lengths are 3.32 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent Yb atoms.
DOI: 10.17188/1663952
title: Materials Data on Li3Cr2P2(O4F)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: 10.17188/1663953
title: Materials Data on Ce3Sn13Ru4 by Materials Project

description: Ce3Ru4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All Ce–Ru bond lengths are 3.46 Å. There are four shorter (3.43 Å) and eight longer (3.46 Å) Ce–Sn bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent Ce and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.67 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Ce, two equivalent Ru, and one Sn atom. The Sn–Sn bond length is 3.33 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.
DOI: 10.17188/1663954
title: Materials Data on Nd3Zn by Materials Project

description: Nd3Zn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight equivalent Nd and four equivalent Zn atoms. There are a spread of Nd–Nd bond distances ranging from 3.35–3.76 Å. There are two shorter (3.32 Å) and two longer (3.56 Å) Nd–Zn bond lengths. Zn is bonded to twelve equivalent Nd atoms to form a mixture of face and corner-sharing ZnNd12 cuboctahedra.
DOI: 10.17188/1663955
title: Materials Data on BaSm2(CoO3)2 by Materials Project

description: BaSm2(CoO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. Sm3+ is bonded to six O2- atoms to form distorted SmO6 pentagonal pyramids that share corners with seven equivalent SmO6 pentagonal pyramids, a cornercorner with one CoO5 square pyramid, an edgeedge with one SmO6 pentagonal pyramid, and edges with four equivalent CoO5 square pyramids. There are a spread of Sm–O bond distances ranging from 2.23–2.49 Å. Co2+ is bonded to five O2- atoms to form CoO5 square pyramids that share a cornercorner with one SmO6 pentagonal pyramid, corners with four equivalent CoO5 square pyramids, and edges with four equivalent SmO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.99–2.23 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Co2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Co2+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Sm3+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OSm3Co tetrahedra.
DOI: 10.17188/1663956
title: Materials Data on CrSiH12(OF)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: 10.17188/1663957
title: Materials Data on LiNi2(PO4)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: 10.17188/1663959
title: Materials Data on NbZnNi2 by Materials Project

description: NbNi2Zn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbNi2Zn ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Ni atoms. Both Nb–Ni bond lengths are 2.16 Å. Ni is bonded in a linear geometry to one Nb and one Zn atom. The Ni–Zn bond length is 2.40 Å. Zn is bonded in a linear geometry to two equivalent Ni atoms.
DOI: 10.17188/1663960
title: Materials Data on Co2C2O7 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: 10.17188/1663961
title: Materials Data on LiCr2(PO4)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: 10.17188/1663965
title: Materials Data on LiMgAl3(SO4)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: 10.17188/1663966
title: Materials Data on BaFe2P2O7F2 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: 10.17188/1663967
title: Materials Data on LuGaCoO4 by Materials Project

description: LuCoGaO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with three equivalent CoO5 trigonal bipyramids, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent LuO6 octahedra. There are three shorter (2.22 Å) and three longer (2.24 Å) Lu–O bond lengths. Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra, corners with six equivalent CoO5 trigonal bipyramids, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Co–O bond distances ranging from 2.00–2.38 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ga–O bond distances ranging from 1.93–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Co2+ atom to form OLu3Co tetrahedra that share corners with twelve OLu3Co tetrahedra, a cornercorner with one OGa3Co trigonal pyramid, and edges with three equivalent OLu3Ga tetrahedra. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one Ga3+ atom to form distorted OLu3Ga tetrahedra that share corners with ten OLu3Co tetrahedra, corners with three equivalent OGa3Co trigonal pyramids, and edges with three equivalent OLu3Co tetrahedra. In the third O2- site, O2- is bonded to one Co2+ and three equivalent Ga3+ atoms to form OGa3Co trigonal pyramids that share corners with four OLu3Co tetrahedra, corners with six equivalent OGa3Co trigonal pyramids, and edges with three equivalent OGaCo3 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Co2+ and one Ga3+ atom to form OGaCo3 tetrahedra that share corners with ten OLu3Co tetrahedra and edges with three equivalent OGa3Co trigonal pyramids.
DOI: 10.17188/1663969
title: Materials Data on BaO 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: 10.17188/1663970
title: Materials Data on UNb6O16 by Materials Project

description: UNb6O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. U4+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent NbO4 tetrahedra. There are a spread of U–O bond distances ranging from 2.18–2.24 Å. There are three inequivalent Nb+4.67+ sites. In the first Nb+4.67+ site, Nb+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.86–2.21 Å. In the second Nb+4.67+ site, Nb+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.74–2.19 Å. In the third Nb+4.67+ site, Nb+4.67+ is bonded to four O2- atoms to form NbO4 tetrahedra that share a cornercorner with one UO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–O bond distances ranging from 1.75–2.03 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one U4+ and two equivalent Nb+4.67+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one U4+ and one Nb+4.67+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+4.67+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Nb+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+4.67+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Nb+4.67+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nb+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Nb+4.67+ atom.
DOI: 10.17188/1663971
title: Materials Data on TmO2 by Materials Project

description: TmO2 is Baddeleyite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Tm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.40 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three equivalent Tm atoms. In the second O site, O is bonded to four equivalent Tm atoms to form a mixture of edge and corner-sharing OTm4 tetrahedra.
DOI: 10.17188/1663972
title: Materials Data on Li3Cr(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: 10.17188/1663973
title: Materials Data on Li7Mn7P6(O8F)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: 10.17188/1663974
title: Materials Data on Ti2RePt by Materials Project

description: Ti2RePt is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Re and four equivalent Pt atoms. All Ti–Re bond lengths are 2.69 Å. All Ti–Pt bond lengths are 2.76 Å. Re is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms. Pt is bonded in a distorted body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1663975
title: Materials Data on Li4Nb2Fe3Ni3O16 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: 10.17188/1663977
title: Materials Data on Li2VSiO4 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: 10.17188/1663978
title: Materials Data on Li3V2(SiO5)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: 10.17188/1663979
title: Materials Data on Rb8SbO3 by Materials Project

description: Rb8SbO3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Rb1+ is bonded to one Sb2- and three equivalent O2- atoms to form a mixture of distorted edge and corner-sharing RbSbO3 tetrahedra. The Rb–Sb bond length is 3.46 Å. All Rb–O bond lengths are 3.16 Å. Sb2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms. O2- is bonded in a body-centered cubic geometry to eight equivalent Rb1+ atoms.
DOI: 10.17188/1663980
title: Materials Data on LiTi2Mn3O10 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: 10.17188/1663981
title: Materials Data on CrFeO3 by Materials Project

description: CrFeO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with nine equivalent FeO6 octahedra, edges with three equivalent CrO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (2.03 Å) and three longer (2.05 Å) Cr–O bond lengths. Fe3+ is bonded to six equivalent O2- atoms to form distorted FeO6 octahedra that share corners with nine equivalent CrO6 octahedra, edges with three equivalent FeO6 octahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are three shorter (1.98 Å) and three longer (2.13 Å) Fe–O bond lengths. O2- is bonded to two equivalent Cr3+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing OCr2Fe2 trigonal pyramids.