cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1696634
title: Materials Data on La4Cu6(MoO4)9 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: 10.17188/1696636
title: Materials Data on Li3V2(O2F)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: 10.17188/1696637
title: Materials Data on Cs2NbAuF6 by Materials Project

description: Cs2NbF6Au crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four gold molecules and one Cs2NbF6 framework. In the Cs2NbF6 framework, Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, and faces with four equivalent NbF6 octahedra. All Cs–F bond lengths are 3.60 Å. Nb5+ is bonded to six equivalent F1- atoms to form NbF6 octahedra that share faces with eight equivalent CsF12 cuboctahedra. All Nb–F bond lengths are 1.94 Å. F1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Nb5+ atom.
DOI: 10.17188/1696639
title: Materials Data on K2Mo8O13 by Materials Project

description: K2Mo8O13 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight O2- atoms. All K–O bond lengths are 3.15 Å. There are four inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 2.06–2.30 Å. In the second Mo3+ site, Mo3+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two equivalent MoO6 octahedra and edges with two equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.06 Å) and four longer (2.16 Å) Mo–O bond lengths. In the third Mo3+ site, Mo3+ is bonded in a see-saw-like geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.10 Å) Mo–O bond lengths. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with two equivalent MoO5 square pyramids, and edges with seven MoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mo–O bond distances ranging from 2.06–2.37 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mo3+ atoms to form edge-sharing OMo6 octahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mo3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Mo3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and three Mo3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Mo3+ atoms.
DOI: 10.17188/1696641
title: Materials Data on NdHoAl4 by Materials Project

description: HoNdAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to four equivalent Nd and twelve equivalent Al atoms. All Ho–Nd bond lengths are 3.44 Å. All Ho–Al bond lengths are 3.29 Å. Nd is bonded in a 12-coordinate geometry to four equivalent Ho and twelve equivalent Al atoms. All Nd–Al bond lengths are 3.29 Å. Al is bonded to three equivalent Ho, three equivalent Nd, and six equivalent Al atoms to form a mixture of corner, edge, and face-sharing AlNd3Ho3Al6 cuboctahedra. All Al–Al bond lengths are 2.81 Å.
DOI: 10.17188/1696642
title: Materials Data on AlPS4 by Materials Project

description: AlPS4 is Silicon Disuphide-derived structured and crystallizes in the tetragonal P-42c space group. The structure is one-dimensional and consists of two AlPS4 ribbons oriented in the (0, 1, 0) direction. Al3+ is bonded to four equivalent S2- atoms to form distorted AlS4 tetrahedra that share edges with two equivalent PS4 tetrahedra. All Al–S bond lengths are 2.27 Å. P5+ is bonded to four equivalent S2- atoms to form PS4 tetrahedra that share edges with two equivalent AlS4 tetrahedra. All P–S bond lengths are 2.07 Å. S2- is bonded in an L-shaped geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1696643
title: Materials Data on SrCrF4 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: 10.17188/1696644
title: Materials Data on Pr4FeS7 by Materials Project

description: Pr4FeS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.76–3.20 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.77–3.21 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.77–3.21 Å. In the fourth Pr3+ site, Pr3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are one shorter (2.69 Å) and three longer (2.71 Å) Pr–S bond lengths. Fe2+ is bonded to six S2- atoms to form distorted face-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.37–3.01 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Fe2+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the seventh S2- site, S2- is bonded in a tetrahedral geometry to four Pr3+ atoms.
DOI: 10.17188/1696645
title: Materials Data on VAgP2O7 by Materials Project

description: VAgP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.07 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of P–O bond distances ranging from 1.53–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V3+, two equivalent Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+, one Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V3+, one Ag1+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V3+, one Ag1+, and one P5+ atom.
DOI: 10.17188/1696646
title: Materials Data on Dy3GaCoS7 by Materials Project

description: Dy3CoGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Dy3+ is bonded to seven S2- atoms to form distorted DyS7 pentagonal bipyramids that share a cornercorner with one CoS6 octahedra, corners with six equivalent DyS7 pentagonal bipyramids, corners with two equivalent GaS4 tetrahedra, an edgeedge with one CoS6 octahedra, edges with four equivalent DyS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Dy–S bond distances ranging from 2.73–2.98 Å. Co2+ is bonded to six equivalent S2- atoms to form CoS6 octahedra that share corners with three equivalent DyS7 pentagonal bipyramids, edges with three equivalent DyS7 pentagonal bipyramids, faces with two equivalent CoS6 octahedra, and faces with three equivalent DyS7 pentagonal bipyramids. There are three shorter (2.38 Å) and three longer (2.43 Å) Co–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent DyS7 pentagonal bipyramids and edges with three equivalent DyS7 pentagonal bipyramids. There are one shorter (2.25 Å) and three longer (2.27 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to three equivalent Dy3+ and one Ga3+ atom to form distorted corner-sharing SDy3Ga tetrahedra. In the third S2- site, S2- is bonded to three equivalent Dy3+ and two equivalent Co2+ atoms to form distorted SDy3Co2 square pyramids that share corners with two equivalent SDy3Co2 square pyramids, corners with three equivalent SDy3Ga tetrahedra, edges with four equivalent SDy3Co2 square pyramids, and faces with two equivalent SDy3Co2 square pyramids.
DOI: 10.17188/1696647
title: Materials Data on Li3V2(O2F)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: 10.17188/1696648
title: Materials Data on Ho4NiSn8 by Materials Project

description: Ho4NiSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.17–3.51 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.14–3.37 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Ho–Ni bond lengths are 3.44 Å. There are a spread of Ho–Sn bond distances ranging from 3.26–3.70 Å. In the fourth Ho site, Ho is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.16–3.46 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Ho and five Sn atoms. There are one shorter (2.47 Å) and four longer (2.53 Å) Ni–Sn bond lengths. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Ho, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.96 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Ho and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Ho and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Ho and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Ho, two equivalent Ni, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.11 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Ho and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.11 Å. In the seventh Sn site, Sn is bonded in a 4-coordinate geometry to four Ho, two equivalent Ni, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Ho and four equivalent Sn atoms.
DOI: 10.17188/1696649
title: Materials Data on Cs3V(Cl3O2)2 by Materials Project

description: Cs3V(O2Cl3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a body-centered cubic geometry to eight Cl atoms. There are four shorter (3.41 Å) and four longer (3.43 Å) Cs–Cl bond lengths. In the second Cs site, Cs is bonded in a distorted body-centered cubic geometry to eight Cl atoms. There are a spread of Cs–Cl bond distances ranging from 3.46–3.78 Å. V is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All V–O bond lengths are 1.83 Å. Both V–Cl bond lengths are 2.40 Å. O is bonded in a single-bond geometry to one V atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a see-saw-like geometry to four Cs atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to four Cs and one V atom.
DOI: 10.17188/1696650
title: Materials Data on Na3NiAsCO7 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: 10.17188/1696651
title: Materials Data on KSrI3 by Materials Project

description: KSrI3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.59–4.16 Å. Sr2+ is bonded to six I1- atoms to form a mixture of corner and edge-sharing SrI6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (3.30 Å) and four longer (3.32 Å) Sr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded to two equivalent K1+ and two equivalent Sr2+ atoms to form distorted corner-sharing IK2Sr2 tetrahedra.
DOI: 10.17188/1696652
title: Materials Data on Cs6ReN4 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: 10.17188/1696653
title: Materials Data on Pr3In by Materials Project

description: Pr3In is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent In atoms. There are two shorter (3.45 Å) and two longer (3.63 Å) Pr–In bond lengths. In is bonded to twelve equivalent Pr atoms to form a mixture of corner and face-sharing InPr12 cuboctahedra.
DOI: 10.17188/1696654
title: Materials Data on La5Sb3 by Materials Project

description: La5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All La–Sb bond lengths are 3.42 Å. In the second La site, La is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of La–Sb bond distances ranging from 3.25–3.50 Å. Sb is bonded in a 9-coordinate geometry to nine La atoms.
DOI: 10.17188/1696655
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: 10.17188/1696657
title: Materials Data on Dy3Rh2 by Materials Project

description: Dy3Rh2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are five inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six Rh atoms. There are a spread of Dy–Rh bond distances ranging from 2.89–3.47 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four Rh atoms. There are two shorter (2.72 Å) and two longer (2.84 Å) Dy–Rh bond lengths. In the third Dy site, Dy is bonded to six Rh atoms to form distorted DyRh6 octahedra that share an edgeedge with one DyRh6 octahedra and an edgeedge with one DyRh4 tetrahedra. There are a spread of Dy–Rh bond distances ranging from 2.85–3.22 Å. In the fourth Dy site, Dy is bonded to four equivalent Rh atoms to form edge-sharing DyRh4 tetrahedra. All Dy–Rh bond lengths are 2.90 Å. In the fifth Dy site, Dy is bonded in a 5-coordinate geometry to six Rh atoms. There are a spread of Dy–Rh bond distances ranging from 2.76–3.45 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Dy atoms. In the third Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. In the fourth Rh site, Rh is bonded in a 10-coordinate geometry to eight equivalent Dy atoms. In the fifth Rh site, Rh is bonded in a 6-coordinate geometry to eight Dy atoms. In the sixth Rh site, Rh is bonded in a 10-coordinate geometry to ten Dy atoms.
DOI: 10.17188/1696658
title: Materials Data on Ca3ScCoO6 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: 10.17188/1696659
title: Materials Data on RbCu2H3(SeO5)2 by Materials Project

description: RbCu2H3(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four equivalent SeO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two equivalent SeO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.91–3.00 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra, edges with two equivalent RbO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.41 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 linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.24 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Cu2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Cu2+, and one Se6+ atom.
DOI: 10.17188/1696660
title: Materials Data on BeGaH5 by Materials Project

description: BeGaH5 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two BeGaH5 ribbons oriented in the (1, 1, 0) direction. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share a cornercorner with one BeH4 tetrahedra and corners with three GaH4 tetrahedra. There is two shorter (1.44 Å) and two longer (1.45 Å) Be–H bond length. In the second Be2+ site, Be2+ is bonded to four H1- atoms to form BeH4 tetrahedra that share a cornercorner with one BeH4 tetrahedra, a cornercorner with one GaH4 tetrahedra, and an edgeedge with one BeH4 tetrahedra. There are a spread of Be–H bond distances ranging from 1.43–1.47 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four H1- atoms to form GaH4 tetrahedra that share corners with two BeH4 tetrahedra. There are a spread of Ga–H bond distances ranging from 1.54–1.69 Å. In the second Ga3+ site, Ga3+ is bonded to four H1- atoms to form GaH4 tetrahedra that share corners with two equivalent BeH4 tetrahedra. There are a spread of Ga–H bond distances ranging from 1.54–1.70 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one Ga3+ atom. In the second H1- site, H1- is bonded in an L-shaped geometry to two equivalent Be2+ atoms. In the third H1- site, H1- is bonded in a bent 120 degrees geometry to one Be2+ and one Ga3+ atom. In the fourth H1- site, H1- is bonded in a bent 120 degrees geometry to two Be2+ atoms. In the fifth H1- site, H1- is bonded in a single-bond geometry to one Ga3+ atom. In the sixth H1- site, H1- is bonded in a single-bond geometry to one Ga3+ atom. In the seventh H1- site, H1- is bonded in a single-bond geometry to one Ga3+ atom. In the eighth H1- site, H1- is bonded in a bent 120 degrees geometry to one Be2+ and one Ga3+ atom. In the ninth H1- site, H1- is bonded in a single-bond geometry to one Ga3+ atom. In the tenth H1- site, H1- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one Ga3+ atom.