cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689407
title: Materials Data on CaHgC4S4N4O3 by Materials Project

description: CaHgC4N4S4O3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CaHgC4N4S4O3 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 6-coordinate geometry to four N+1.50- and two equivalent O2- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.56 Å. There are one shorter (2.37 Å) and one longer (2.42 Å) Ca–O bond lengths. Hg2+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.58–2.65 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the second N+1.50- site, N+1.50- is bonded in a distorted linear geometry to one Ca2+ and one C4+ atom. In the third N+1.50- site, N+1.50- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the fourth N+1.50- site, N+1.50- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Hg2+, one C4+, and one O2- atom. The S–O bond length is 3.49 Å. In the third S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ atoms.
DOI: 10.17188/1689408
title: Materials Data on In2Bi by Materials Project

description: In2Bi crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. In is bonded in a 8-coordinate geometry to six equivalent In and two equivalent Bi atoms. There are four shorter (3.34 Å) and two longer (3.48 Å) In–In bond lengths. Both In–Bi bond lengths are 3.52 Å. Bi is bonded in a distorted body-centered cubic geometry to four equivalent In and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.34 Å.
DOI: 10.17188/1689409
title: Materials Data on V4(OF3)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: 10.17188/1689410
title: Materials Data on Ca3Cr3(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: 10.17188/1689411
title: Materials Data on Nb2V3(Cu3S4)5 by Materials Project

description: Nb2V3(Cu3S4)5 is Stannite-like structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share edges with six CuS4 tetrahedra. All Nb–S bond lengths are 2.33 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share edges with six CuS4 tetrahedra. All V–S bond lengths are 2.22 Å. In the second V5+ site, V5+ is bonded to four equivalent S2- atoms to form VS4 tetrahedra that share edges with six CuS4 tetrahedra. All V–S bond lengths are 2.22 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. All Cu–S bond lengths are 2.35 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight CuS4 tetrahedra, an edgeedge with one NbS4 tetrahedra, and an edgeedge with one VS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.37 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight CuS4 tetrahedra and edges with two VS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight CuS4 tetrahedra and edges with two equivalent NbS4 tetrahedra. All Cu–S bond lengths are 2.35 Å. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. In the sixth Cu1+ site, Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with eight CuS4 tetrahedra and edges with two equivalent VS4 tetrahedra. All Cu–S bond lengths are 2.32 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to one Nb5+ and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SNbCu3 tetrahedra. In the second S2- site, S2- is bonded to one Nb5+ and three Cu1+ atoms to form distorted SNbCu3 tetrahedra that share corners with six SVCu3 tetrahedra and edges with three SNbCu3 tetrahedra. In the third S2- site, S2- is bonded to one V5+ and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SVCu3 tetrahedra. In the fourth S2- site, S2- is bonded to one V5+ and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SVCu3 tetrahedra. In the fifth S2- site, S2- is bonded to one V5+ and three Cu1+ atoms to form a mixture of distorted corner and edge-sharing SVCu3 tetrahedra.
DOI: 10.17188/1689412
title: Materials Data on Cs2Hf(WO4)3 by Materials Project

description: Cs2Hf(WO4)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.51 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are four shorter (2.07 Å) and two longer (2.08 Å) Hf–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent HfO6 octahedra and corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of W–O bond distances ranging from 1.91–1.97 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent HfO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of W–O bond distances ranging from 1.91–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Hf4+, and one W6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Hf4+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Hf4+, and one W6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two W6+ atoms.
DOI: 10.17188/1689413
title: Materials Data on Na2BN by Materials Project

description: Na2BN crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of two Na2BN ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one B3- atom. The Na–B bond length is 2.97 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to two equivalent B3- atoms. Both Na–B bond lengths are 2.77 Å. B3- is bonded in a distorted bent 120 degrees geometry to three Na1+ and two equivalent N1+ atoms. Both B–N bond lengths are 1.43 Å. N1+ is bonded in a bent 120 degrees geometry to two equivalent B3- atoms.
DOI: 10.17188/1689415
title: Materials Data on Ni2O3 by Materials Project

description: Ni2O3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to four O2- atoms to form corner-sharing NiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.80–1.90 Å. In the second Ni3+ site, Ni3+ is bonded to four O2- atoms to form corner-sharing NiO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.82–1.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ni3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ni3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ni3+ atoms.
DOI: 10.17188/1689416
title: Materials Data on CsLuS2 by Materials Project

description: CsLuS2 is H-Phase structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 6-coordinate geometry to six equivalent S2- atoms. All Cs–S bond lengths are 3.48 Å. Lu3+ is bonded to six equivalent S2- atoms to form edge-sharing LuS6 octahedra. All Lu–S bond lengths are 2.73 Å. S2- is bonded to three equivalent Cs1+ and three equivalent Lu3+ atoms to form a mixture of distorted corner, edge, and face-sharing SCs3Lu3 octahedra. The corner-sharing octahedra tilt angles range from 0–39°.
DOI: 10.17188/1689417
title: Materials Data on KTb(WO4)2 by Materials Project

description: KTb(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.87–3.12 Å. Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.33 Å. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of W–O bond distances ranging from 1.83–2.14 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tb3+, and one W6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Tb3+, and two equivalent W6+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tb3+, and one W6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent W6+ atoms.
DOI: 10.17188/1689418
title: Materials Data on Fe2NiN2 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: 10.17188/1689419
title: Materials Data on Zn6S5Cl2 by Materials Project

description: Zn6S5Cl2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to two S2- and two Cl1- atoms to form distorted ZnS2Cl2 trigonal pyramids that share corners with three ZnSCl3 tetrahedra and corners with two equivalent ZnS2Cl2 trigonal pyramids. There are one shorter (2.28 Å) and one longer (2.29 Å) Zn–S bond lengths. There are one shorter (2.45 Å) and one longer (2.89 Å) Zn–Cl bond lengths. In the second Zn2+ site, Zn2+ is bonded to one S2- and three Cl1- atoms to form distorted ZnSCl3 tetrahedra that share corners with two ZnS4 tetrahedra, corners with two equivalent ZnS2Cl2 trigonal pyramids, and an edgeedge with one ZnSCl3 tetrahedra. The Zn–S bond length is 2.21 Å. There are a spread of Zn–Cl bond distances ranging from 2.36–2.62 Å. In the third Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.31 Å) and one longer (2.33 Å) Zn–S bond lengths. In the fourth Zn2+ site, Zn2+ is bonded in a distorted bent 150 degrees geometry to three S2- atoms. There are a spread of Zn–S bond distances ranging from 2.18–3.10 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share a cornercorner with one ZnSCl3 tetrahedra and a cornercorner with one ZnS2Cl2 trigonal pyramid. There are a spread of Zn–S bond distances ranging from 2.34–2.39 Å. In the sixth Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.29 Å) and one longer (2.33 Å) Zn–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal planar geometry to three Zn2+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four Zn2+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Zn2+ atoms. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to three Zn2+ atoms. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Zn2+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zn2+ atoms. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four Zn2+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Zn2+ atoms.
DOI: 10.17188/1689420
title: Materials Data on YbBr2 by Materials Project

description: YbBr2 is Baddeleyite-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Yb2+ is bonded to seven Br1- atoms to form a mixture of distorted edge and corner-sharing YbBr7 pentagonal bipyramids. There are a spread of Yb–Br bond distances ranging from 2.91–3.06 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three equivalent Yb2+ atoms. In the second Br1- site, Br1- is bonded to four equivalent Yb2+ atoms to form a mixture of distorted edge and corner-sharing BrYb4 tetrahedra.
DOI: 10.17188/1689422
title: Materials Data on LiSbTe2WO12 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: 10.17188/1689424
title: Materials Data on Cr(ClO2)3 by Materials Project

description: (CrO6)2(Cl2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four chlorine molecules, four hydrochloric acid molecules, and four CrO6 clusters. In each CrO6 cluster, Cr is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Cr–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Cr and one O atom. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.36 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Cr and one O atom.
DOI: 10.17188/1689425
title: Materials Data on Mg2S2O13 by Materials Project

description: Mg2S2O11O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight hydrogen peroxide molecules and two Mg2S2O11 sheets oriented in the (1, 0, 0) direction. In each Mg2S2O11 sheet, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted trigonal planar geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.75 Å. In the second Mg site, Mg is bonded to five O atoms to form MgO5 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.97–2.75 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one MgO5 tetrahedra. There is one shorter (1.44 Å) and three longer (1.50 Å) S–O bond length. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent MgO5 tetrahedra. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one S atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Mg and one S atom.
DOI: 10.17188/1689426
title: Materials Data on Mg5Si2(O4F)2 by Materials Project

description: Mg5F2(SiO4)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with six MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, edges with three MgO4F2 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. There are one shorter (2.02 Å) and one longer (2.05 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to five O2- and one F1- atom to form MgO5F octahedra that share corners with eight MgO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with two MgO4F2 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Mg–O bond distances ranging from 2.06–2.23 Å. The Mg–F bond length is 2.06 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO5F octahedra, corners with two equivalent SiO4 tetrahedra, edges with four MgO4F2 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MgO4F2 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms.