cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1694793
title: Materials Data on YHoC4 by Materials Project

description: HoYC4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.45 Å) and eight longer (2.67 Å) Ho–C bond lengths. Y3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.45 Å) and eight longer (2.67 Å) Y–C bond lengths. There are two inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to four equivalent Ho3+, one Y3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to one Ho3+, four equivalent Y3+, and one C+1.50- atom. The C–C bond length is 1.30 Å.
DOI: 10.17188/1694795
title: Materials Data on VOF3 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: 10.17188/1694796
title: Materials Data on Fe6Ge2N by Materials Project

description: Fe6Ge2N crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a linear geometry to four equivalent Ge and two equivalent N atoms. All Fe–Ge bond lengths are 2.62 Å. Both Fe–N bond lengths are 1.88 Å. In the second Fe site, Fe is bonded to eight Fe and four equivalent Ge atoms to form distorted FeFe8Ge4 cuboctahedra that share corners with four equivalent FeFe8Ge4 cuboctahedra, corners with four equivalent NFe6 octahedra, edges with eight equivalent GeFe12 cuboctahedra, faces with four equivalent GeFe12 cuboctahedra, and faces with eight equivalent FeFe8Ge4 cuboctahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.51 Å) and four longer (2.66 Å) Fe–Fe bond lengths. All Fe–Ge bond lengths are 2.56 Å. In the third Fe site, Fe is bonded in a single-bond geometry to four equivalent Fe, four equivalent Ge, and one N atom. All Fe–Ge bond lengths are 2.66 Å. The Fe–N bond length is 1.90 Å. Ge is bonded to twelve Fe atoms to form GeFe12 cuboctahedra that share corners with twelve equivalent GeFe12 cuboctahedra, edges with eight equivalent FeFe8Ge4 cuboctahedra, faces with four equivalent FeFe8Ge4 cuboctahedra, faces with six equivalent GeFe12 cuboctahedra, and faces with four equivalent NFe6 octahedra. N is bonded to six Fe atoms to form NFe6 octahedra that share corners with eight equivalent FeFe8Ge4 cuboctahedra, corners with four equivalent NFe6 octahedra, and faces with eight equivalent GeFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1694797
title: Materials Data on LaTmS2 by Materials Project

description: TmLaS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Tm is bonded to six equivalent S atoms to form TmS6 octahedra that share corners with six equivalent LaS6 octahedra, edges with six equivalent TmS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Tm–S bond lengths are 2.72 Å. La is bonded to six equivalent S atoms to form LaS6 octahedra that share corners with six equivalent TmS6 octahedra, edges with six equivalent TmS6 octahedra, and edges with six equivalent LaS6 octahedra. The corner-sharing octahedral tilt angles are 6°. All La–S bond lengths are 2.95 Å. S is bonded to three equivalent Tm and three equivalent La atoms to form a mixture of edge and corner-sharing SLa3Tm3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1694798
title: Materials Data on CdNi(PO3)4 by Materials Project

description: NiCd(PO3)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are two shorter (2.09 Å) and four longer (2.10 Å) Ni–O bond lengths. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent NiO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.21–2.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent CdO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–60°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent NiO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–53°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cd2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ni2+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni2+ and one P5+ atom.
DOI: 10.17188/1694799
title: Materials Data on La4MnSe6O 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: 10.17188/1694800
title: Materials Data on Cs8Fe2O7 by Materials Project

description: Cs8Fe2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.22 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–3.14 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.00–3.58 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.93–3.24 Å. Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted octahedral geometry to four Cs1+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Fe3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Cs1+ and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Fe3+ atom.
DOI: 10.17188/1694801
title: Materials Data on Fe3Cu by Materials Project

description: Fe3Cu is Tungsten-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to six Fe and two equivalent Cu atoms. There are four shorter (2.47 Å) and two longer (2.48 Å) Fe–Fe bond lengths. Both Fe–Cu bond lengths are 2.52 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight Fe atoms. All Fe–Fe bond lengths are 2.47 Å. Cu is bonded in a distorted body-centered cubic geometry to four equivalent Fe and four equivalent Cu atoms. All Cu–Cu bond lengths are 2.47 Å.
DOI: 10.17188/1694802
title: Materials Data on SnIr3 by Materials Project

description: Ir3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to eight Ir and four equivalent Sn atoms to form distorted IrSn4Ir8 cuboctahedra that share corners with four equivalent SnIr12 cuboctahedra, corners with fourteen IrSn4Ir8 cuboctahedra, edges with six equivalent SnIr12 cuboctahedra, edges with twelve IrSn4Ir8 cuboctahedra, faces with four equivalent SnIr12 cuboctahedra, and faces with sixteen IrSn4Ir8 cuboctahedra. There are six shorter (2.78 Å) and two longer (2.91 Å) Ir–Ir bond lengths. There are two shorter (2.82 Å) and two longer (2.84 Å) Ir–Sn bond lengths. In the second Ir site, Ir is bonded to eight equivalent Ir and four equivalent Sn atoms to form distorted IrSn4Ir8 cuboctahedra that share corners with four equivalent SnIr12 cuboctahedra, corners with fourteen IrSn4Ir8 cuboctahedra, edges with six equivalent SnIr12 cuboctahedra, edges with twelve equivalent IrSn4Ir8 cuboctahedra, faces with four equivalent SnIr12 cuboctahedra, and faces with sixteen IrSn4Ir8 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.84 Å) Ir–Sn bond lengths. Sn is bonded to twelve Ir atoms to form SnIr12 cuboctahedra that share corners with six equivalent SnIr12 cuboctahedra, corners with twelve equivalent IrSn4Ir8 cuboctahedra, edges with eighteen IrSn4Ir8 cuboctahedra, faces with eight equivalent SnIr12 cuboctahedra, and faces with twelve IrSn4Ir8 cuboctahedra.
DOI: 10.17188/1694803
title: Materials Data on CaMn7O12 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: 10.17188/1694804
title: Materials Data on BeCl2 by Materials Project

description: BeCl2 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent Cl1- atoms to form corner-sharing BeCl4 tetrahedra. All Be–Cl bond lengths are 2.05 Å. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Be2+ atoms.
DOI: 10.17188/1694805
title: Materials Data on YScHg2 by Materials Project

description: YScHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YScHg2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Hg atoms. Both Y–Hg bond lengths are 3.09 Å. Sc is bonded in a linear geometry to two equivalent Hg atoms. Both Sc–Hg bond lengths are 2.90 Å. Hg is bonded in a linear geometry to one Y and one Sc atom.
DOI: 10.17188/1694806
title: Materials Data on KCoO2 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: 10.17188/1694807
title: Materials Data on Be4N6O19 by Materials Project

description: Be4N6O19 is beta Polonium-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Be4N6O19 clusters. there are two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.20–1.31 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to four Be2+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one N5+ atom.
DOI: 10.17188/1694808
title: Materials Data on Lu2S3O20 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: 10.17188/1694809
title: Materials Data on NaY3 by Materials Project

description: NaY3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na is bonded in a distorted body-centered cubic geometry to fourteen Y atoms. There are eight shorter (3.47 Å) and six longer (4.01 Å) Na–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to four equivalent Na and four equivalent Y atoms. All Y–Y bond lengths are 3.47 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to six equivalent Na and eight equivalent Y atoms.
DOI: 10.17188/1694810
title: Materials Data on SrCl2O by Materials Project

description: SrOCl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr is bonded in a 2-coordinate geometry to two equivalent O and seven Cl atoms. Both Sr–O bond lengths are 2.54 Å. There are a spread of Sr–Cl bond distances ranging from 3.02–3.14 Å. O is bonded in a distorted bent 150 degrees geometry to two equivalent Sr and one Cl atom. The O–Cl bond length is 2.44 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to three equivalent Sr and one O atom. In the second Cl site, Cl is bonded to four equivalent Sr atoms to form a mixture of distorted edge and corner-sharing ClSr4 tetrahedra.
DOI: 10.17188/1694811
title: Materials Data on K2PrAgCl6 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: 10.17188/1694812
title: Materials Data on In(Ni11B3)2 by Materials Project

description: In(Ni11B3)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni, one In, and two equivalent B atoms. The Ni–Ni bond length is 2.49 Å. The Ni–In bond length is 2.90 Å. Both Ni–B bond lengths are 2.07 Å. In the second Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with four equivalent InNi16 tetrahedra. In the third Ni site, Ni is bonded in a 3-coordinate geometry to one Ni and three equivalent B atoms. The Ni–Ni bond length is 2.34 Å. All Ni–B bond lengths are 2.10 Å. In the fourth Ni site, Ni is bonded in a 4-coordinate geometry to one In and three equivalent B atoms. The Ni–In bond length is 2.53 Å. All Ni–B bond lengths are 2.04 Å. In the fifth Ni site, Ni is bonded in a tetrahedral geometry to four equivalent Ni atoms. In is bonded to sixteen Ni atoms to form distorted InNi16 tetrahedra that share faces with four equivalent NiNi12 cuboctahedra. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1694815
title: Materials Data on Rb2MnV2(ClO3)2 by Materials Project

description: Rb2V2Mn(O3Cl)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.54 Å. There are a spread of Rb–Cl bond distances ranging from 3.41–3.64 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one MnCl4O2 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of V–O bond distances ranging from 1.65–1.82 Å. Mn2+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted MnCl4O2 octahedra that share corners with four equivalent MnCl4O2 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both Mn–O bond lengths are 2.05 Å. There are a spread of Mn–Cl bond distances ranging from 2.58–2.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one V5+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one V5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent V5+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms.
DOI: 10.17188/1694816
title: Materials Data on Ba2YAg5S6 by Materials Project

description: Ba2YAg5S6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with two equivalent YS6 octahedra, corners with three equivalent AgS4 tetrahedra, corners with two equivalent AgS4 trigonal pyramids, edges with three equivalent YS6 octahedra, edges with two equivalent BaS7 pentagonal bipyramids, edges with three equivalent AgS4 tetrahedra, edges with three equivalent AgS4 trigonal pyramids, and faces with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–S bond distances ranging from 3.18–3.35 Å. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with four equivalent BaS7 pentagonal bipyramids, corners with two equivalent AgS4 trigonal pyramids, edges with two equivalent YS6 octahedra, edges with six equivalent BaS7 pentagonal bipyramids, and edges with four equivalent AgS4 tetrahedra. There are two shorter (2.81 Å) and four longer (2.83 Å) Y–S bond lengths. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 tetrahedra that share corners with three equivalent BaS7 pentagonal bipyramids, corners with two equivalent AgS4 tetrahedra, corners with five equivalent AgS4 trigonal pyramids, edges with two equivalent YS6 octahedra, and edges with three equivalent BaS7 pentagonal bipyramids. There are a spread of Ag–S bond distances ranging from 2.58–2.73 Å. In the second Ag1+ site, Ag1+ is bonded to four S2- atoms to form distorted AgS4 trigonal pyramids that share a cornercorner with one YS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, corners with five equivalent AgS4 tetrahedra, corners with two equivalent AgS4 trigonal pyramids, edges with three equivalent BaS7 pentagonal bipyramids, and edges with two equivalent AgS4 trigonal pyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ag–S bond distances ranging from 2.63–2.88 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.41 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ba2+, two equivalent Y3+, and one Ag1+ atom to form a mixture of distorted edge and corner-sharing SBa3Y2Ag octahedra. The corner-sharing octahedra tilt angles range from 0–26°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to two equivalent Ba2+ and five Ag1+ atoms. In the third S2- site, S2- is bonded to two equivalent Ba2+, one Y3+, and three Ag1+ atoms to form a mixture of edge and corner-sharing SBa2YAg3 octahedra. The corner-sharing octahedra tilt angles range from 0–26°.
DOI: 10.17188/1694817
title: Materials Data on Al2O3 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: 10.17188/1694818
title: Materials Data on Eu3W by Materials Project

description: Eu3W is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent W atoms. All Eu–Eu bond lengths are 3.40 Å. All Eu–W bond lengths are 3.40 Å. In the second Eu site, Eu is bonded to eight equivalent Eu and four equivalent W atoms to form EuEu8W4 cuboctahedra that share corners with four equivalent EuEu8W4 cuboctahedra, corners with eight equivalent WEu12 cuboctahedra, edges with eight equivalent EuEu8W4 cuboctahedra, faces with four equivalent EuEu8W4 cuboctahedra, and faces with six equivalent WEu12 cuboctahedra. All Eu–W bond lengths are 3.57 Å. W is bonded to twelve Eu atoms to form WEu12 cuboctahedra that share corners with four equivalent WEu12 cuboctahedra, corners with eight equivalent EuEu8W4 cuboctahedra, edges with eight equivalent WEu12 cuboctahedra, faces with four equivalent WEu12 cuboctahedra, and faces with six equivalent EuEu8W4 cuboctahedra.