cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1720974
title: Materials Data on TiSnO4 by Materials Project

description: TiSnO4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with eight equivalent SnO6 octahedra and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. All Ti–O bond lengths are 1.99 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with eight equivalent TiO6 octahedra and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are four shorter (2.06 Å) and two longer (2.11 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one Sn4+ atom.
DOI: 10.17188/1720975
title: Materials Data on Li3MnPCO7 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: 10.17188/1720976
title: Materials Data on Li2VFe(P2O7)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: 10.17188/1720977
title: Materials Data on Li5V3P8O29 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: 10.17188/1720978
title: Materials Data on BaSr2Ca by Materials Project

description: BaSr2Ca is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. All Ba–Sr bond lengths are 4.08 Å. Sr is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Ca atoms. All Sr–Ca bond lengths are 4.08 Å. Ca is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1720979
title: Materials Data on LiV2P2HO9 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: 10.17188/1720980
title: Materials Data on K2NaBiI6 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: 10.17188/1720981
title: Materials Data on Fe3O5F 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: 10.17188/1720983
title: Materials Data on Na2Zn(SnS3)2 by Materials Project

description: Na2Zn(SnS3)2 is Chalcostibite-derived structured and crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.85–3.39 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.38 Å) Zn–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with two equivalent SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.39–2.48 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Zn2+, and one Sn4+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two equivalent Sn4+ atoms. In the third S2- site, S2- is bonded to two equivalent Na1+, one Zn2+, and one Sn4+ atom to form distorted corner-sharing SNa2ZnSn tetrahedra.
DOI: 10.17188/1720984
title: Materials Data on C11N4 by Materials Project

description: C11N4 crystallizes in the orthorhombic P222 space group. The structure is two-dimensional and consists of six methane molecules and one C5N4 sheet oriented in the (0, 0, 1) direction. In the C5N4 sheet, there are three inequivalent C+1.09+ sites. In the first C+1.09+ site, C+1.09+ is bonded in a water-like geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.54 Å. In the second C+1.09+ site, C+1.09+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All C–N bond lengths are 1.48 Å. In the third C+1.09+ site, C+1.09+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.49 Å. N3- is bonded in a trigonal non-coplanar geometry to three C+1.09+ atoms.
DOI: 10.17188/1720985
title: Materials Data on LiVPO5 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: 10.17188/1720986
title: Materials Data on Li2MnSnS4 by Materials Project

description: Li2MnSnS4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent MnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.51 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent MnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.48 Å. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.41 Å) Mn–S bond lengths. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.43 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra. In the third S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra. In the fourth S2- site, S2- is bonded to two Li1+, one Mn2+, and one Sn4+ atom to form corner-sharing SLi2MnSn tetrahedra.
DOI: 10.17188/1720987
title: Materials Data on Li5Mn3V2O10 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: 10.17188/1720988
title: Materials Data on PrIn3Pt by Materials Project

description: PrPtIn3 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a cuboctahedral geometry to twelve equivalent In atoms. All Pr–In bond lengths are 3.54 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to four equivalent Pt and twelve equivalent In atoms. All Pr–Pt bond lengths are 3.57 Å. There are eight shorter (3.49 Å) and four longer (3.57 Å) Pr–In bond lengths. Pt is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent In atoms. All Pt–In bond lengths are 2.79 Å. In is bonded in a 2-coordinate geometry to four Pr and two equivalent Pt atoms.
DOI: 10.17188/1720989
title: Materials Data on Co3OF5 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: 10.17188/1720990
title: Materials Data on Ho2AgAu by Materials Project

description: Ho2AuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Ag atoms. All Ho–Au bond lengths are 3.11 Å. All Ho–Ag bond lengths are 3.11 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1720991
title: Materials Data on MgTi(SiO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1720992
title: Materials Data on Li2Co(SiO3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1720994
title: Materials Data on LiCrBO3 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: 10.17188/1720995
title: Materials Data on Ho4Ga12Fe by Materials Project

description: Ho4FeGa12 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share corners with twelve equivalent HoGa12 cuboctahedra, edges with twelve equivalent GaHo4Ga8 cuboctahedra, faces with six equivalent HoGa12 cuboctahedra, faces with six equivalent GaHo4Ga8 cuboctahedra, and faces with two equivalent FeGa6 octahedra. There are six shorter (3.03 Å) and six longer (3.04 Å) Ho–Ga bond lengths. Fe is bonded to six equivalent Ga atoms to form FeGa6 octahedra that share corners with twenty-four equivalent GaHo4Ga8 cuboctahedra and faces with eight equivalent HoGa12 cuboctahedra. All Fe–Ga bond lengths are 2.43 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ho and eight Ga atoms to form distorted GaHo4Ga8 cuboctahedra that share corners with four equivalent GaHo4Ga8 cuboctahedra, corners with four equivalent FeGa6 octahedra, edges with eight equivalent HoGa12 cuboctahedra, edges with eight equivalent GaHo4Ga8 cuboctahedra, faces with four equivalent HoGa12 cuboctahedra, and faces with six equivalent GaHo4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.83 Å) and four longer (3.03 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 5-coordinate geometry to four equivalent Ho, one Fe, and four equivalent Ga atoms.
DOI: 10.17188/1720996
title: Materials Data on Ni2H by Materials Project

description: Ni2H is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ni2H sheets oriented in the (0, 0, 1) direction. Ni is bonded in a 3-coordinate geometry to three equivalent H atoms. All Ni–H bond lengths are 1.83 Å. H is bonded to six equivalent Ni atoms to form edge-sharing HNi6 octahedra.
DOI: 10.17188/1720997
title: Materials Data on Sr2Pr2TlNi2O9 by Materials Project

description: Sr2Pr2Ni2TlO9 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Fmm2 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 2.53–2.79 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.77 Å. Ni+3.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ni–O bond distances ranging from 1.91–2.28 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.12–3.10 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and four equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Ni+3.50+, and one Tl1+ atom to form distorted OSr4TlNi octahedra that share corners with fourteen OSr4TlNi octahedra, edges with eight OSr2Tl4 octahedra, and faces with four equivalent OSr2Pr2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to five equivalent Pr3+ and one Ni+3.50+ atom to form distorted OPr5Ni octahedra that share corners with seventeen OSr4TlNi octahedra, edges with eight equivalent OPr5Ni octahedra, and faces with four equivalent OSr2Pr2Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Pr3+, and two equivalent Ni+3.50+ atoms to form distorted OSr2Pr2Ni2 octahedra that share corners with fourteen OSr2Tl4 octahedra, edges with two equivalent OSr2Pr2Ni2 octahedra, and faces with eight OSr4TlNi octahedra. The corner-sharing octahedra tilt angles range from 5–54°.
DOI: 10.17188/1720998
title: Materials Data on LiMn(PO3)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: 10.17188/1720999
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.16 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.07 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.99 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.19 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.27 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.08 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.47 Å. In the second Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. There are one shorter (2.49 Å) and one longer (2.53 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.57 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.50 Å) and one longer (2.84 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are one shorter (2.40 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.
DOI: 10.17188/1721000
title: Materials Data on Gd6(Ga3Co)7 by Materials Project

description: Gd6(CoGa3)7 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to six Co and twelve Ga atoms. There are four shorter (3.27 Å) and two longer (3.35 Å) Gd–Co bond lengths. There are a spread of Gd–Ga bond distances ranging from 3.10–3.30 Å. In the second Gd site, Gd is bonded to one Co and eleven Ga atoms to form distorted GdGa11Co cuboctahedra that share corners with six equivalent GdGa11Co cuboctahedra, edges with two equivalent CoGd4Ga8 cuboctahedra, a faceface with one CoGd4Ga8 cuboctahedra, and faces with four equivalent GdGa11Co cuboctahedra. The Gd–Co bond length is 3.02 Å. There are a spread of Gd–Ga bond distances ranging from 2.93–3.18 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Gd and eight equivalent Ga atoms to form CoGd4Ga8 cuboctahedra that share edges with eight equivalent GdGa11Co cuboctahedra, faces with two equivalent CoGd4Ga8 cuboctahedra, and faces with four equivalent GdGa11Co cuboctahedra. All Co–Ga bond lengths are 2.85 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to two equivalent Gd and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.41–2.50 Å. In the third Co site, Co is bonded in a 7-coordinate geometry to two equivalent Gd and seven Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.45–2.55 Å. There are seven inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to three Gd, two equivalent Co, and three Ga atoms. There are two shorter (2.85 Å) and one longer (2.98 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Gd, four equivalent Co, and four equivalent Ga atoms to form face-sharing GaGd4Ga4Co4 cuboctahedra. All Ga–Ga bond lengths are 2.73 Å. In the third Ga site, Ga is bonded in a distorted pentagonal planar geometry to two equivalent Gd and three Co atoms. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to three Gd, two equivalent Co, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–2.98 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Gd, four equivalent Co, and four Ga atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to four Gd, two Co, and four Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to four equivalent Gd, two equivalent Co, and four Ga atoms. Both Ga–Ga bond lengths are 2.73 Å.
DOI: 10.17188/1721001
title: Materials Data on LiMnP2O7 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: 10.17188/1721002
title: Materials Data on KUSeO8 by Materials Project

description: KUSeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.68–3.33 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.38 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent U atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one Se atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one U, and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one U atom.
DOI: 10.17188/1721003
title: Materials Data on V(PO3)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: 10.17188/1721005
title: Materials Data on VAu3 by Materials Project

description: VAu3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V3+ is bonded to twelve equivalent Au1- atoms to form a mixture of face and corner-sharing VAu12 cuboctahedra. There are six shorter (2.88 Å) and six longer (2.93 Å) V–Au bond lengths. Au1- is bonded in a distorted see-saw-like geometry to four equivalent V3+ atoms.
DOI: 10.17188/1721006
title: Materials Data on ErSnPd by Materials Project

description: ErPdSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Sn atoms. There are a spread of Er–Pd bond distances ranging from 3.08–3.33 Å. There are a spread of Er–Sn bond distances ranging from 3.18–3.28 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.69–3.00 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Er and four equivalent Pd atoms.