cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680341
title: Materials Data on Li2TiCr2O6 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: 10.17188/1680342
title: Materials Data on Rb2HgSbI6 by Materials Project

description: Rb2HgSbI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent I1- atoms to form RbI12 cuboctahedra that share corners with twelve equivalent RbI12 cuboctahedra, faces with six equivalent RbI12 cuboctahedra, faces with four equivalent HgI6 octahedra, and faces with four equivalent SbI6 octahedra. All Rb–I bond lengths are 4.35 Å. Hg1+ is bonded to six equivalent I1- atoms to form HgI6 octahedra that share corners with six equivalent SbI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–I bond lengths are 3.13 Å. Sb3+ is bonded to six equivalent I1- atoms to form SbI6 octahedra that share corners with six equivalent HgI6 octahedra and faces with eight equivalent RbI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–I bond lengths are 3.03 Å. I1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Hg1+, and one Sb3+ atom.
DOI: 10.17188/1680343
title: Materials Data on PmYRh2 by Materials Project

description: PmYRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Pm–Rh bond lengths are 3.02 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Y–Rh bond lengths are 3.02 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Y atoms.
DOI: 10.17188/1680344
title: Materials Data on V8GaGeS16 by Materials Project

description: V8GaGeS16 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent V+3.12+ sites. In the first V+3.12+ site, V+3.12+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GaS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.30–2.57 Å. In the second V+3.12+ site, V+3.12+ is bonded to six S2- atoms to form distorted VS6 octahedra that share a cornercorner with one GeS4 tetrahedra, corners with two equivalent GaS4 tetrahedra, and edges with six VS6 octahedra. There are a spread of V–S bond distances ranging from 2.30–2.56 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedral tilt angles are 65°. All Ga–S bond lengths are 2.31 Å. Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with twelve VS6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Ge–S bond lengths are 2.29 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V+3.12+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent V+3.12+ atoms. In the third S2- site, S2- is bonded to three V+3.12+ and one Ga3+ atom to form a mixture of corner and edge-sharing SV3Ga tetrahedra. In the fourth S2- site, S2- is bonded to three V+3.12+ and one Ge4+ atom to form SV3Ge tetrahedra that share corners with three equivalent SV3Ge tetrahedra and edges with three SV3Ga tetrahedra.
DOI: 10.17188/1680346
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Ce4+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Ce–Se bond distances ranging from 2.63–2.87 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 120 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a linear geometry to two equivalent Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ce4+ atoms.
DOI: 10.17188/1680348
title: Materials Data on RbSeO4 by Materials Project

description: RbSeO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.34 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.54 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.66 Å) and two longer (1.72 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Rb and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Se atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three equivalent Rb and one Se atom.
DOI: 10.17188/1680349
title: Materials Data on LiVSiO4 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: 10.17188/1680350
title: Materials Data on Li11Mn13O32 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: 10.17188/1680351
title: Materials Data on TeS7Br2 by Materials Project

description: TeS7(Br)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight hydrobromic acid molecules and four TeS7 clusters. In each TeS7 cluster, Te4+ is bonded in a water-like geometry to two equivalent S2- atoms. Both Te–S bond lengths are 2.53 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Te4+ and one S2- atom. The S–S bond length is 2.01 Å. In the second S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.09 Å. In the third S2- site, S2- is bonded in a water-like geometry to two S2- atoms. The S–S bond length is 2.06 Å. In the fourth S2- site, S2- is bonded in a water-like geometry to two equivalent S2- atoms.
DOI: 10.17188/1680352
title: Materials Data on La3SiCl3 by Materials Project

description: La3SiCl3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. La+2.33+ is bonded to two equivalent Si4- and four equivalent Cl1- atoms to form a mixture of edge and corner-sharing LaSi2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. Both La–Si bond lengths are 2.93 Å. There are two shorter (3.02 Å) and two longer (3.06 Å) La–Cl bond lengths. Si4- is bonded to six equivalent La+2.33+ atoms to form edge-sharing SiLa6 octahedra. Cl1- is bonded in a rectangular see-saw-like geometry to four equivalent La+2.33+ atoms.
DOI: 10.17188/1680354
title: Materials Data on Cu3P2NO6 by Materials Project

description: CuPO2Cu2NO3PO crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four phosphorus oxide (po) molecules; four Cu2NO3 clusters; and two CuPO2 ribbons oriented in the (0, 1, 0) direction. In each Cu2NO3 cluster, there are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a single-bond geometry to one O2- atom. The Cu–O bond length is 1.97 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a single-bond geometry to one O2- atom. The Cu–O bond length is 1.97 Å. N3- is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.24 Å) and two longer (1.29 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one N3- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N3- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu+1.67+ and one N3- atom. In each CuPO2 ribbon, Cu+1.67+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.86 Å) Cu–O bond length. P5+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Cu+1.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+1.67+ and one P5+ atom.
DOI: 10.17188/1680355
title: Materials Data on Nb2VRe by Materials Project

description: Nb2VRe crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Nb2VRe ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to one V and one Re atom. The Nb–V bond length is 2.33 Å. The Nb–Re bond length is 2.24 Å. V is bonded in a linear geometry to two equivalent Nb atoms. Re is bonded in a linear geometry to two equivalent Nb atoms.
DOI: 10.17188/1680356
title: Materials Data on Li3Mn2P2(CO7)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: 10.17188/1680357
title: Materials Data on MnSeO4 by Materials Project

description: MnSeO4 crystallizes in the orthorhombic Ama2 space group. The structure is two-dimensional and consists of two MnSeO4 sheets oriented in the (0, 1, 0) direction. Mn2+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.75–2.25 Å. Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.77 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn2+ and one Se6+ atom.
DOI: 10.17188/1680358
title: Materials Data on RbPPbS4 by Materials Project

description: RbPbPS4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Rb–S bond distances ranging from 3.43–3.95 Å. Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.95–3.51 Å. P5+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to three equivalent Rb1+, one Pb2+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Rb1+, three equivalent Pb2+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, two equivalent Pb2+, and one P5+ atom.
DOI: 10.17188/1680359
title: Materials Data on SrYCoO4 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: 10.17188/1680360
title: Materials Data on B8P2H39RhC13 by Materials Project

description: RhB8CH9(CH3)6(P(CH2)3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-four methane molecules, eight trimethylphosphine molecules, and four RhB8CH9 clusters. In each RhB8CH9 cluster, Rh3+ is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.03–2.24 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a distorted bent 120 degrees geometry to one Rh3+, one C4-, and one H1+ atom. The B–C bond length is 1.61 Å. The B–H bond length is 1.20 Å. In the second B site, B is bonded in a distorted bent 120 degrees geometry to one Rh3+, one C4-, and one H1+ atom. The B–C bond length is 1.61 Å. The B–H bond length is 1.20 Å. In the third B site, B is bonded in a distorted bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.62 Å. The B–H bond length is 1.20 Å. In the fourth B site, B is bonded in a distorted bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.62 Å. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.76 Å. The B–H bond length is 1.20 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.71 Å. The B–H bond length is 1.20 Å. In the seventh B site, B is bonded in a distorted single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the eighth B site, B is bonded in a distorted single-bond geometry to one Rh3+, three B, and one H1+ atom. The B–H bond length is 1.20 Å. C4- is bonded in a 5-coordinate geometry to four B and one H1+ atom. The C–H bond length is 1.09 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B atom.
DOI: 10.17188/1680362
title: Materials Data on LaVS3 by Materials Project

description: LaVS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of La–S bond distances ranging from 2.98–3.21 Å. V3+ is bonded to six S2- atoms to form edge-sharing VS6 octahedra. There are a spread of V–S bond distances ranging from 2.30–2.52 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent La3+ and three equivalent V3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent V3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one V3+ atom.
DOI: 10.17188/1680363
title: Materials Data on LaY3(MnSi)4 by Materials Project

description: LaY3(MnSi)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Y, four equivalent Mn, and five Si atoms. All La–Y bond lengths are 3.84 Å. All La–Mn bond lengths are 3.24 Å. There are four shorter (3.04 Å) and one longer (3.51 Å) La–Si bond lengths. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to four equivalent Mn and five Si atoms. All Y–Mn bond lengths are 3.07 Å. There are four shorter (2.94 Å) and one longer (3.35 Å) Y–Si bond lengths. In the second Y site, Y is bonded in a 4-coordinate geometry to four equivalent La, four equivalent Mn, and four equivalent Si atoms. All Y–Mn bond lengths are 3.03 Å. All Y–Si bond lengths are 2.94 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to four equivalent Mn and five Si atoms. All Y–Mn bond lengths are 3.05 Å. There are four shorter (2.94 Å) and one longer (3.36 Å) Y–Si bond lengths. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent La, two equivalent Y, and four Si atoms to form a mixture of distorted edge and face-sharing MnLa2Y2Si4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.44 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded to four Y and four Si atoms to form a mixture of distorted edge and face-sharing MnY4Si4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Mn–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one La, four equivalent Y, and four equivalent Mn atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Y and four equivalent Mn atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Mn atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Y and four equivalent Mn atoms.
DOI: 10.17188/1680364
title: Materials Data on Mg3Zn3As4 by Materials Project

description: Mg3Zn3As4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four As3- atoms to form MgAs4 tetrahedra that share corners with six ZnAs6 octahedra, corners with six MgAs4 tetrahedra, edges with three ZnAs6 octahedra, an edgeedge with one ZnAs4 tetrahedra, and edges with two equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–61°. There are a spread of Mg–As bond distances ranging from 2.60–2.74 Å. In the second Mg2+ site, Mg2+ is bonded to four As3- atoms to form MgAs4 tetrahedra that share corners with six ZnAs6 octahedra, corners with six MgAs4 tetrahedra, edges with three ZnAs6 octahedra, an edgeedge with one MgAs4 tetrahedra, and edges with two equivalent ZnAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–58°. There are a spread of Mg–As bond distances ranging from 2.61–2.73 Å. In the third Mg2+ site, Mg2+ is bonded to four As3- atoms to form MgAs4 tetrahedra that share corners with six ZnAs6 octahedra, corners with two equivalent MgAs4 tetrahedra, corners with four equivalent ZnAs4 tetrahedra, edges with three ZnAs6 octahedra, and edges with three MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. There are a spread of Mg–As bond distances ranging from 2.63–2.85 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four As3- atoms to form ZnAs4 tetrahedra that share corners with six ZnAs6 octahedra, corners with two equivalent ZnAs4 tetrahedra, corners with four equivalent MgAs4 tetrahedra, edges with three ZnAs6 octahedra, and edges with three MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–63°. There are a spread of Zn–As bond distances ranging from 2.54–2.73 Å. In the second Zn2+ site, Zn2+ is bonded to six As3- atoms to form distorted ZnAs6 octahedra that share corners with five equivalent ZnAs4 tetrahedra, corners with seven MgAs4 tetrahedra, edges with six ZnAs6 octahedra, an edgeedge with one ZnAs4 tetrahedra, and edges with five MgAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.71–3.09 Å. In the third Zn2+ site, Zn2+ is bonded to six As3- atoms to form ZnAs6 octahedra that share a cornercorner with one ZnAs4 tetrahedra, corners with eleven MgAs4 tetrahedra, edges with six ZnAs6 octahedra, edges with two equivalent ZnAs4 tetrahedra, and edges with four MgAs4 tetrahedra. There are a spread of Zn–As bond distances ranging from 2.67–2.97 Å. There are four inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to two Mg2+ and five Zn2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to three Mg2+ and four Zn2+ atoms. In the third As3- site, As3- is bonded in a 7-coordinate geometry to three Mg2+ and four Zn2+ atoms. In the fourth As3- site, As3- is bonded in a 7-coordinate geometry to four Mg2+ and three Zn2+ atoms.
DOI: 10.17188/1680365
title: Materials Data on NbCr3(AgS4)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: 10.17188/1680366
title: Materials Data on Gd2(MoO4)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