cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748102
title: Materials Data on K2U3H4(O3F4)2 by Materials Project

description: K2U3H4(O3F4)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to two H1+, two equivalent O2-, and four F1- atoms. There are one shorter (2.88 Å) and one longer (3.00 Å) K–H bond lengths. Both K–O bond lengths are 2.95 Å. There are two shorter (2.72 Å) and two longer (3.06 Å) K–F bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to three H1+ and four F1- atoms. There are a spread of K–H bond distances ranging from 2.84–2.97 Å. There are two shorter (2.66 Å) and two longer (2.85 Å) K–F bond lengths. There are two inequivalent U+4.67+ sites. In the first U+4.67+ site, U+4.67+ is bonded to two O2- and five F1- atoms to form distorted corner-sharing UO2F5 pentagonal bipyramids. There is one shorter (1.79 Å) and one longer (1.82 Å) U–O bond length. There are a spread of U–F bond distances ranging from 2.22–2.47 Å. In the second U+4.67+ site, U+4.67+ is bonded in a 6-coordinate geometry to one H1+, two equivalent O2-, and four F1- atoms. The U–H bond length is 2.67 Å. Both U–O bond lengths are 1.80 Å. There are two shorter (2.26 Å) and two longer (2.30 Å) U–F bond lengths. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 120 degrees geometry to two K1+ atoms. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two K1+ atoms. In the third H1+ site, H1+ is bonded in a single-bond geometry to one U+4.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U+4.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U+4.67+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U+4.67+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one U+4.67+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent U+4.67+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two U+4.67+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to one K1+ and two U+4.67+ atoms.
DOI: 10.17188/1748104
title: Materials Data on CsYb(MoO4)2 by Materials Project

description: CsYb(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.47 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.37–2.78 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.80–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Yb3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Yb3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Yb3+, and one Mo6+ atom.
DOI: 10.17188/1748105
title: Materials Data on Sm2Ga5Cu3 by Materials Project

description: Sm2Cu3Ga5 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to six Cu and ten Ga atoms. There are four shorter (3.27 Å) and two longer (3.36 Å) Sm–Cu bond lengths. There are a spread of Sm–Ga bond distances ranging from 3.21–3.36 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. In the second Cu site, Cu is bonded to four equivalent Sm and eight Ga atoms to form distorted CuSm4Ga8 cuboctahedra that share corners with four equivalent CuSm4Ga8 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra. There are four shorter (2.53 Å) and four longer (2.98 Å) Cu–Ga bond lengths. In the third Cu site, Cu is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ga atoms. All Cu–Ga bond lengths are 2.45 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, two equivalent Cu, and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.53 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Sm, four Cu, and one Ga atom. In the third Ga site, Ga is bonded to four equivalent Sm, four equivalent Cu, and four equivalent Ga atoms to form GaSm4Ga4Cu4 cuboctahedra that share corners with four equivalent GaSm4Ga4Cu4 cuboctahedra, faces with four equivalent CuSm4Ga8 cuboctahedra, and faces with four equivalent GaSm4Ga4Cu4 cuboctahedra.
DOI: 10.17188/1748106
title: Materials Data on Rb2NaScF6 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: 10.17188/1748108
title: Materials Data on TaSN 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: 10.17188/1748109
title: Materials Data on Si4SnO10 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: 10.17188/1748110
title: Materials Data on Mn2OF3 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: 10.17188/1748112
title: Materials Data on Y3TlF10 by Materials Project

description: Y3TlF10 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.22–2.41 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.22–2.40 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a distorted tetrahedral geometry to sixteen F1- atoms. There are a spread of Tl–F bond distances ranging from 2.84–3.28 Å. In the second Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of Tl–F bond distances ranging from 2.78–3.38 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ and two Tl1+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Y3+ and two Tl1+ atoms. In the third F1- site, F1- is bonded to three Y3+ and one Tl1+ atom to form a mixture of distorted corner and edge-sharing FY3Tl tetrahedra. In the fourth F1- site, F1- is bonded to three Y3+ and one Tl1+ atom to form a mixture of distorted corner and edge-sharing FY3Tl tetrahedra. In the fifth F1- site, F1- is bonded to three equivalent Y3+ and one Tl1+ atom to form a mixture of distorted corner and edge-sharing FY3Tl tetrahedra. In the sixth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Y3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ and two Tl1+ atoms.
DOI: 10.17188/1748114
title: Materials Data on MgVO3 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: 10.17188/1748115
title: Materials Data on C7I3N4 by Materials Project

description: C14N8I3(I)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two C14N8I3 clusters and two I clusters. In each C14N8I3 cluster, there are seven inequivalent C+2.14+ sites. In the first C+2.14+ site, C+2.14+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.59 Å. In the second C+2.14+ site, C+2.14+ is bonded in a distorted bent 150 degrees geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.39 Å) C–N bond length. In the third C+2.14+ site, C+2.14+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.47 Å. In the fourth C+2.14+ site, C+2.14+ is bonded in a distorted bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.39 Å) C–N bond length. In the fifth C+2.14+ site, C+2.14+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.20 Å. In the sixth C+2.14+ site, C+2.14+ is bonded in a distorted trigonal planar geometry to two N3- and one I1- atom. There is one shorter (1.29 Å) and one longer (1.36 Å) C–N bond length. The C–I bond length is 2.11 Å. In the seventh C+2.14+ site, C+2.14+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.19 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C+2.14+ atoms. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three C+2.14+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three C+2.14+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two C+2.14+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 3.55 Å. In the second I1- site, I1- is bonded in a single-bond geometry to one C+2.14+ and one I1- atom. In each I cluster, there are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to two equivalent I1- atoms. Both I–I bond lengths are 2.88 Å. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom.
DOI: 10.17188/1748117
title: Materials Data on Ba4SnN4 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: 10.17188/1748118
title: Materials Data on RbSNO4 by Materials Project

description: (RbSO4)2N2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four ammonia molecules and one RbSO4 framework. In the RbSO4 framework, Rb1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.51 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one S6+ atom.
DOI: 10.17188/1748120
title: Materials Data on Sr5Bi3 by Materials Project

description: Sr5Bi3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to five Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.29–4.05 Å. In the second Sr site, Sr is bonded to five Bi atoms to form a mixture of distorted edge, corner, and face-sharing SrBi5 square pyramids. There are a spread of Sr–Bi bond distances ranging from 3.41–3.65 Å. In the third Sr site, Sr is bonded to five Bi atoms to form a mixture of distorted edge, corner, and face-sharing SrBi5 square pyramids. There are a spread of Sr–Bi bond distances ranging from 3.47–3.55 Å. In the fourth Sr site, Sr is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Sr–Bi bond distances ranging from 3.31–3.72 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to seven Sr atoms to form distorted edge-sharing BiSr7 pentagonal bipyramids. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Sr atoms.
DOI: 10.17188/1748121
title: Materials Data on Ti3ZnHg4 by Materials Project

description: Ti3Hg4Zn is Tetraauricupride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight Hg atoms. All Ti–Hg bond lengths are 2.95 Å. In the second Ti site, Ti is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms. All Ti–Hg bond lengths are 2.96 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a distorted body-centered cubic geometry to four equivalent Ti and four equivalent Zn atoms. All Hg–Zn bond lengths are 2.94 Å. In the second Hg site, Hg is bonded in a distorted body-centered cubic geometry to eight Ti atoms. Zn is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms.
DOI: 10.17188/1748122
title: Materials Data on Sr3RhN3 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: 10.17188/1748123
title: Materials Data on Li2Fe3SbO8 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: 10.17188/1748124
title: Materials Data on B2H8N by Materials Project

description: B3H8B(NH4)2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four B(NH4)2 clusters and four B3H8 clusters. In each B(NH4)2 cluster, B3- is bonded in a tetrahedral geometry to two N2- and two H1+ atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) B–N bond length. Both B–H bond lengths are 1.21 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded to one B3- and three H1+ atoms to form corner-sharing NBH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N2- site, N2- is bonded to one B3- and three H1+ atoms to form corner-sharing NBH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In each B3H8 cluster, there are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.48 Å. In the third B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.22 Å) and one longer (1.26 Å) B–H bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.
DOI: 10.17188/1748125
title: Materials Data on Fe2O2F3 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: 10.17188/1748126
title: Materials Data on B8P2H18IrC8Cl by Materials Project

description: IrB4C2(B)3(P(CH3)3)2BCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four boron molecules, eight chloroborane molecules, sixteen trimethylphosphine molecules, and eight IrB4C2 clusters. In each IrB4C2 cluster, Ir3+ is bonded in a single-bond geometry to one C4- atom. The Ir–C bond length is 2.15 Å. There are four inequivalent B+0.75+ sites. In the first B+0.75+ site, B+0.75+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.77 Å. In the second B+0.75+ site, B+0.75+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.61 Å. In the third B+0.75+ site, B+0.75+ is bonded in a distorted single-bond geometry to two C4- atoms. There is one shorter (1.56 Å) and one longer (1.87 Å) B–C bond length. In the fourth B+0.75+ site, B+0.75+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.64 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a 4-coordinate geometry to one Ir3+, two B+0.75+, and one C4- atom. The C–C bond length is 1.46 Å. In the second C4- site, C4- is bonded in a 4-coordinate geometry to three B+0.75+ and one C4- atom.
DOI: 10.17188/1748127
title: Materials Data on FeSO10 by Materials Project

description: FeSO8O2 crystallizes in the trigonal R-3 space group. The structure is one-dimensional and consists of six hexaoxane molecules and six FeSO8 ribbons oriented in the (0, 0, 1) direction. In each FeSO8 ribbon, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.79–2.27 Å. S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.43–1.81 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Fe and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the third O site, O is bonded in a distorted L-shaped geometry to one Fe and one O atom. In the fourth O site, O is bonded in a distorted water-like geometry to one S and one O atom. The O–O bond length is 1.31 Å. In the fifth O site, O is bonded in a single-bond geometry to one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Fe atoms.
DOI: 10.17188/1748129
title: Materials Data on Er3SbO7 by Materials Project

description: Er3SbO7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven O2- atoms to form distorted ErO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, a cornercorner with one ErO7 pentagonal bipyramid, edges with two equivalent SbO6 octahedra, and edges with three equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Er–O bond distances ranging from 2.20–2.44 Å. In the second Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.79 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent ErO7 pentagonal bipyramids, and edges with four equivalent ErO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Sb–O bond distances ranging from 1.98–2.02 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Er3+ and two equivalent Sb5+ atoms to form a mixture of distorted edge and corner-sharing OEr2Sb2 tetrahedra. In the third O2- site, O2- is bonded to three Er3+ and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OEr3Sb tetrahedra. In the fourth O2- site, O2- is bonded to four Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Er3+ and one Sb5+ atom.
DOI: 10.17188/1748130
title: Materials Data on LiCd2Hg by Materials Project

description: LiHgCd2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiHgCd2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Cd atoms. Both Li–Cd bond lengths are 2.81 Å. Hg is bonded in a linear geometry to two equivalent Cd atoms. Both Hg–Cd bond lengths are 3.01 Å. Cd is bonded in a linear geometry to one Li and one Hg atom.