cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1705608
title: Materials Data on Cs5As(PSe3)4 by Materials Project

description: Cs5As(PSe3)4 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Se2- atoms. There are four shorter (3.82 Å) and four longer (3.92 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.94–4.17 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–3.97 Å. As1- is bonded in an octahedral geometry to six Se2- atoms. There are two shorter (2.74 Å) and four longer (2.78 Å) As–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.15 Å) and two longer (2.24 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.19 Å) and one longer (2.24 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+, one As1-, and one P5+ atom.
DOI: 10.17188/1705609
title: Materials Data on Cs2MoBr6 by Materials Project

description: Cs2MoBr6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with four equivalent MoBr6 octahedra. All Cs–Br bond lengths are 3.92 Å. Mo4+ is bonded to six equivalent Br1- atoms to form MoBr6 octahedra that share faces with eight equivalent CsBr12 cuboctahedra. All Mo–Br bond lengths are 2.57 Å. Br1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Mo4+ atom.
DOI: 10.17188/1705610
title: Materials Data on Y8Cu3(SiS7)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: 10.17188/1705611
title: Materials Data on YVO4 by Materials Project

description: YVO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.37 Å) and four longer (2.41 Å) Y–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.76 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one V5+ atom.
DOI: 10.17188/1705612
title: Materials Data on Li2MnSiO4 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: 10.17188/1705613
title: Materials Data on GdSi3Ir by Materials Project

description: GdIrSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to five equivalent Ir and twelve Si atoms. There are four shorter (3.34 Å) and one longer (3.40 Å) Gd–Ir bond lengths. There are a spread of Gd–Si bond distances ranging from 3.09–3.35 Å. Ir is bonded in a 5-coordinate geometry to five equivalent Gd and five Si atoms. There are one shorter (2.35 Å) and four longer (2.37 Å) Ir–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted single-bond geometry to four equivalent Gd, one Ir, and four equivalent Si atoms. All Si–Si bond lengths are 2.57 Å. In the second Si site, Si is bonded in a distorted bent 120 degrees geometry to four equivalent Gd, two equivalent Ir, and two equivalent Si atoms.
DOI: 10.17188/1705614
title: Materials Data on Li3Fe5O12 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: 10.17188/1705616
title: Materials Data on TaBi(P2O7)2 by Materials Project

description: TaBi(P2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.95–2.00 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.38 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 a cornercorner with one BiO6 octahedra, corners with two equivalent TaO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–22°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra, corners with two equivalent BiO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–30°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Ta5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom.
DOI: 10.17188/1705617
title: Materials Data on Yb2MgSe4 by Materials Project

description: MgYb2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.46–2.56 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Yb–Se bond distances ranging from 3.01–3.41 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.87–3.30 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and four Yb3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Mg2+ and four Yb3+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and five Yb3+ atoms.
DOI: 10.17188/1705620
title: Materials Data on Tm5Si3C by Materials Project

description: Tm5Si3C crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Si4- atoms to form a mixture of distorted edge, corner, and face-sharing TmSi6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are four shorter (2.97 Å) and two longer (2.98 Å) Tm–Si bond lengths. In the second Tm3+ site, Tm3+ is bonded in a 2-coordinate geometry to five Si4- and two equivalent C3- atoms. There are a spread of Tm–Si bond distances ranging from 2.94–3.47 Å. Both Tm–C bond lengths are 2.43 Å. In the third Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to five Si4- and two equivalent C3- atoms. There are a spread of Tm–Si bond distances ranging from 2.93–3.47 Å. Both Tm–C bond lengths are 2.44 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Tm3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to nine Tm3+ atoms. C3- is bonded to six Tm3+ atoms to form face-sharing CTm6 octahedra.
DOI: 10.17188/1705621
title: Materials Data on LiMnOF2 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: 10.17188/1705623
title: Materials Data on LiNiCO4 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: 10.17188/1705624
title: Materials Data on Li3CrP2O9 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: 10.17188/1705625
title: Materials Data on FeSeO3F by Materials Project

description: FeSeO3F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to four O2- and two equivalent F1- atoms to form edge-sharing FeO4F2 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.10 Å. There are one shorter (1.99 Å) and one longer (2.04 Å) Fe–F bond lengths. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. F1- is bonded in a water-like geometry to two equivalent Fe3+ atoms.
DOI: 10.17188/1705626
title: Materials Data on LiV2FeO7 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: 10.17188/1705627
title: Materials Data on Li3Fe5O12 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: 10.17188/1705628
title: Materials Data on V5Si3N by Materials Project

description: V5Si3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a 2-coordinate geometry to five equivalent Si4- and two equivalent N3- atoms. There are a spread of V–Si bond distances ranging from 2.52–2.80 Å. Both V–N bond lengths are 2.04 Å. In the second V3+ site, V3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted face, edge, and corner-sharing VSi6 octahedra. The corner-sharing octahedral tilt angles are 30°. All V–Si bond lengths are 2.48 Å. Si4- is bonded in a 9-coordinate geometry to nine V3+ atoms. N3- is bonded to six equivalent V3+ atoms to form face-sharing NV6 octahedra.
DOI: 10.17188/1705629
title: Materials Data on Li3Cr3(PO4)4 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: 10.17188/1705630
title: Materials Data on SrLiSi by Materials Project

description: LiSrSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to three equivalent Si atoms. All Li–Si bond lengths are 2.75 Å. Sr is bonded in a 12-coordinate geometry to six equivalent Si atoms. All Sr–Si bond lengths are 3.33 Å. Si is bonded in a distorted trigonal planar geometry to three equivalent Li and six equivalent Sr atoms.
DOI: 10.17188/1705631
title: Materials Data on K2NaTaBr6 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: 10.17188/1705632
title: Materials Data on La3Sc by Materials Project

description: La3Sc is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded to eight La and four equivalent Sc atoms to form LaLa8Sc4 cuboctahedra that share corners with twelve equivalent LaLa8Sc4 cuboctahedra, edges with eight equivalent ScLa12 cuboctahedra, edges with sixteen LaLa8Sc4 cuboctahedra, faces with four equivalent ScLa12 cuboctahedra, and faces with fourteen LaLa8Sc4 cuboctahedra. There are four shorter (3.59 Å) and four longer (3.64 Å) La–La bond lengths. All La–Sc bond lengths are 3.64 Å. In the second La site, La is bonded to eight equivalent La and four equivalent Sc atoms to form LaLa8Sc4 cuboctahedra that share corners with four equivalent LaLa8Sc4 cuboctahedra, corners with eight equivalent ScLa12 cuboctahedra, edges with twenty-four LaLa8Sc4 cuboctahedra, faces with six equivalent ScLa12 cuboctahedra, and faces with twelve LaLa8Sc4 cuboctahedra. All La–Sc bond lengths are 3.59 Å. Sc is bonded to twelve La atoms to form ScLa12 cuboctahedra that share corners with four equivalent ScLa12 cuboctahedra, corners with eight equivalent LaLa8Sc4 cuboctahedra, edges with eight equivalent ScLa12 cuboctahedra, edges with sixteen equivalent LaLa8Sc4 cuboctahedra, faces with four equivalent ScLa12 cuboctahedra, and faces with fourteen LaLa8Sc4 cuboctahedra.
DOI: 10.17188/1705634
title: Materials Data on TmCo5Si3 by Materials Project

description: TmCo5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tm3+ is bonded to six Si4- atoms to form distorted TmSi6 pentagonal pyramids that share corners with six CoSi4 tetrahedra, edges with nine CoSi4 tetrahedra, and faces with two equivalent TmSi6 pentagonal pyramids. There are four shorter (2.89 Å) and two longer (2.93 Å) Tm–Si bond lengths. There are five inequivalent Co+1.80+ sites. In the first Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent TmSi6 pentagonal pyramids, corners with eight CoSi4 tetrahedra, edges with three equivalent TmSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.31–2.33 Å. In the second Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent TmSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent TmSi6 pentagonal pyramids, and edges with three CoSi4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.32 Å) Co–Si bond lengths. In the third Co+1.80+ site, Co+1.80+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. There are one shorter (2.26 Å) and two longer (2.41 Å) Co–Si bond lengths. In the fourth Co+1.80+ site, Co+1.80+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Co–Si bond distances ranging from 2.26–2.38 Å. In the fifth Co+1.80+ site, Co+1.80+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with two equivalent TmSi6 pentagonal pyramids, corners with ten CoSi4 tetrahedra, edges with three equivalent TmSi6 pentagonal pyramids, and edges with two equivalent CoSi4 tetrahedra. There are a spread of Co–Si bond distances ranging from 2.26–2.32 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to two equivalent Tm3+, six Co+1.80+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.64 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Co+1.80+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to two equivalent Tm3+ and seven Co+1.80+ atoms.
DOI: 10.17188/1705635
title: Materials Data on Mg2CoWO6 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: 10.17188/1705636
title: Materials Data on Fe3Rh by Materials Project

description: Fe3Rh is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four equivalent Fe and four equivalent Rh atoms to form a mixture of distorted corner, edge, and face-sharing FeFe4Rh4 tetrahedra. All Fe–Fe bond lengths are 2.55 Å. All Fe–Rh bond lengths are 2.55 Å. In the second Fe site, Fe is bonded in a 8-coordinate geometry to eight equivalent Fe and six equivalent Rh atoms. All Fe–Rh bond lengths are 2.95 Å. Rh is bonded in a distorted body-centered cubic geometry to fourteen Fe atoms.
DOI: 10.17188/1705637
title: Materials Data on TaS2 by Materials Project

description: TaS2 is Cyanogen Chloride-derived structured and crystallizes in the hexagonal P6/mmm space group. The structure is zero-dimensional and consists of two TaS2 clusters. Ta4+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.34 Å) and one longer (2.35 Å) Ta–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one Ta4+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one Ta4+ atom.
DOI: 10.17188/1705638
title: Materials Data on Sr4Fe4O13 by Materials Project

description: Sr4Fe4O13 crystallizes in the orthorhombic Iba2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.20 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.01 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form a mixture of distorted edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.09 Å. In the second Fe site, Fe is bonded to five O atoms to form a mixture of edge and corner-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.11 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four Sr and one Fe atom. In the second O site, O is bonded to four Sr and one Fe atom to form distorted OSr4Fe trigonal bipyramids that share corners with two equivalent OSr4Fe trigonal bipyramids, edges with two equivalent OSr4Fe trigonal bipyramids, and an edgeedge with one OSrFe3 trigonal pyramid. In the third O site, O is bonded in a 5-coordinate geometry to four Sr and one O atom. The O–O bond length is 1.39 Å. In the fourth O site, O is bonded in a 5-coordinate geometry to four Sr and one O atom. In the fifth O site, O is bonded to one Sr and three Fe atoms to form distorted OSrFe3 trigonal pyramids that share corners with four OSrFe3 trigonal pyramids, an edgeedge with one OSr4Fe trigonal bipyramid, and an edgeedge with one OFe4 trigonal pyramid. In the sixth O site, O is bonded in a distorted see-saw-like geometry to one Sr and three equivalent Fe atoms. In the seventh O site, O is bonded to four equivalent Fe atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids.
DOI: 10.17188/1705639
title: Materials Data on Cr3O8 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