cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1693331
title: Materials Data on NaMn2(SiO3)3 by Materials Project

description: NaMn2(SiO3)3 is Esseneite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.77 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.42 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.97–2.60 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–59°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.50+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Mn+2.50+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn+2.50+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn+2.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn+2.50+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms.
DOI: 10.17188/1693332
title: Materials Data on ZrReSi by Materials Project

description: ZrReSi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to six equivalent Re and five Si atoms. There are two shorter (2.95 Å) and four longer (3.02 Å) Zr–Re bond lengths. There are four shorter (2.74 Å) and one longer (2.84 Å) Zr–Si bond lengths. Re is bonded in a 10-coordinate geometry to six equivalent Zr and four Si atoms. There are two shorter (2.48 Å) and two longer (2.66 Å) Re–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Re atoms. In the second Si site, Si is bonded in a 6-coordinate geometry to six equivalent Zr and three equivalent Re atoms.
DOI: 10.17188/1693333
title: Materials Data on In2Bi3Se7I by Materials Project

description: In2Bi3Se7I crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of In–Se bond distances ranging from 2.67–3.32 Å. In the second In3+ site, In3+ is bonded to four Se2- and one I1- atom to form a mixture of distorted edge and corner-sharing InSe4I trigonal bipyramids. There are a spread of In–Se bond distances ranging from 2.62–2.81 Å. The In–I bond length is 3.44 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five Se2- and two equivalent I1- atoms. There are a spread of Bi–Se bond distances ranging from 2.79–3.01 Å. Both Bi–I bond lengths are 3.66 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five Se2- and two equivalent I1- atoms. There are a spread of Bi–Se bond distances ranging from 2.78–3.07 Å. Both Bi–I bond lengths are 3.64 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.43 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to one In3+ and three Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent In3+ and three Bi3+ atoms to form distorted edge-sharing SeIn2Bi3 square pyramids. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one In3+ and two equivalent Bi3+ atoms. I1- is bonded in a 5-coordinate geometry to one In3+ and four Bi3+ atoms.
DOI: 10.17188/1693334
title: Materials Data on SrU by Materials Project

description: SrU crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three SrU sheets oriented in the (0, 0, 1) direction. Sr is bonded in a 9-coordinate geometry to six equivalent Sr and three equivalent U atoms. All Sr–Sr bond lengths are 3.44 Å. All Sr–U bond lengths are 3.69 Å. U is bonded in a 9-coordinate geometry to three equivalent Sr and six equivalent U atoms. All U–U bond lengths are 3.44 Å.
DOI: 10.17188/1693335
title: Materials Data on KC2N3 by Materials Project

description: KC2N3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two KC2N3 ribbons oriented in the (1, 0, 0) direction. K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 3.11–3.32 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent K1+ and one N3- atom. The N–N bond length is 1.13 Å. In the second N3- site, N3- is bonded in a linear geometry to two equivalent K1+ and two C4+ atoms. In the third N3- site, N3- is bonded in a single-bond geometry to two equivalent K1+ and one C4+ atom.
DOI: 10.17188/1693336
title: Materials Data on La2HgAu by Materials Project

description: La2AuHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two La2AuHg ribbons oriented in the (1, 0, 0) direction. La is bonded in a linear geometry to one Au and one Hg atom. The La–Au bond length is 2.70 Å. The La–Hg bond length is 2.99 Å. Au is bonded in a linear geometry to two equivalent La atoms. Hg is bonded in a linear geometry to two equivalent La atoms.
DOI: 10.17188/1693337
title: Materials Data on LuCo3 by Materials Project

description: LuCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Lu–Co bond distances ranging from 2.83–3.04 Å. In the second Lu site, Lu is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are six shorter (2.84 Å) and twelve longer (3.16 Å) Lu–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Lu and seven Co atoms to form a mixture of distorted edge, corner, and face-sharing CoLu5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.50 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Lu and six equivalent Co atoms. In the third Co site, Co is bonded to six equivalent Lu and six equivalent Co atoms to form CoLu6Co6 cuboctahedra that share corners with twelve equivalent CoLu5Co7 cuboctahedra, edges with six equivalent CoLu6Co6 cuboctahedra, and faces with eighteen equivalent CoLu5Co7 cuboctahedra.
DOI: 10.17188/1693338
title: Materials Data on SrCa7Ti3Mn5O20 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: 10.17188/1693339
title: Materials Data on DyF3 by Materials Project

description: DyF3 is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Dy–F bond distances ranging from 2.20–2.36 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three equivalent Dy3+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Dy3+ atoms.
DOI: 10.17188/1693341
title: Materials Data on Tb2WO6 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: 10.17188/1693342
title: Materials Data on CsSiI3 by Materials Project

description: CsSiI3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one cesium molecule and one triiodosilane molecule.
DOI: 10.17188/1693343
title: Materials Data on Si5(NiN4)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: 10.17188/1693344
title: Materials Data on Mn3Sb(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: 10.17188/1693345
title: Materials Data on MnV4FeO12 by Materials Project

description: V4MnFeO12 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent FeO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–59°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 octahedra, and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of V–O bond distances ranging from 1.68–1.80 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.14–2.26 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Mn2+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+, one Mn2+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Mn2+ atom.
DOI: 10.17188/1693346
title: Materials Data on NaBH4 by Materials Project

description: NaBH4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two NaBH4 sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Na–H bond distances ranging from 2.19–2.57 Å. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Na1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a 1-coordinate geometry to two equivalent Na1+ and one B3- atom.
DOI: 10.17188/1693347
title: Materials Data on Eu2B2O5 by Materials Project

description: Eu2B2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Eu–O bond distances ranging from 2.42–2.76 Å. In the second Eu2+ site, Eu2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing EuO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Eu–O bond distances ranging from 2.48–2.57 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.42 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one B3+ atom.
DOI: 10.17188/1693348
title: Materials Data on Li3MnPO5 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: 10.17188/1693349
title: Materials Data on Gd2MoO6 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: 10.17188/1693350
title: Materials Data on Y2Ge6Pt by Materials Project

description: Y2PtGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Y–Ge bond distances ranging from 3.01–3.16 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to four equivalent Pt and ten Ge atoms. All Y–Pt bond lengths are 3.17 Å. There are a spread of Y–Ge bond distances ranging from 3.14–3.40 Å. Pt is bonded in a 9-coordinate geometry to four equivalent Y and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.51 Å) Pt–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Pt, and five Ge atoms. There are one shorter (2.50 Å) and four longer (2.91 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five Ge atoms. All Ge–Ge bond lengths are 2.91 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Pt, and five Ge atoms. The Ge–Ge bond length is 2.50 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Y, one Pt, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.56 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Y and two equivalent Ge atoms.
DOI: 10.17188/1693351
title: Materials Data on Na4FeO3 by Materials Project

description: Na4FeO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.34 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.41–2.50 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.36–2.42 Å. In the fourth Na1+ site, Na1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.36 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.82 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.53 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.91 Å. In the eighth Na1+ site, Na1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.97 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.91 Å) and one longer (1.94 Å) Fe–O bond length. In the second Fe2+ site, Fe2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.90–1.93 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Fe2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Fe2+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe2+ atom. In the fourth O2- site, O2- is bonded to five Na1+ and one Fe2+ atom to form a mixture of edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 48–64°. In the fifth O2- site, O2- is bonded to five Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 51–64°. In the sixth O2- site, O2- is bonded to five Na1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ONa5Fe octahedra. The corner-sharing octahedra tilt angles range from 48–52°.
DOI: 10.17188/1693352
title: Materials Data on La2Ti3CoO10 by Materials Project

description: La2Ti3CoO10 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight equivalent LaO12 cuboctahedra, faces with five equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.52–2.91 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.33 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (1.96 Å) Ti–O bond length. Co2+ is bonded to four equivalent O2- atoms to form distorted corner-sharing CoO4 trigonal pyramids. All Co–O bond lengths are 2.05 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms.