cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1737047
title: Materials Data on Ho5S7 by Materials Project

description: Ho5S7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with two equivalent HoS6 octahedra, corners with four equivalent HoS7 pentagonal bipyramids, edges with two equivalent HoS6 octahedra, and edges with six equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.67 Å) and four longer (2.73 Å) Ho–S bond lengths. In the second Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three HoS6 octahedra, corners with six equivalent HoS7 pentagonal bipyramids, edges with five equivalent HoS6 octahedra, and an edgeedge with one HoS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Ho–S bond distances ranging from 2.67–2.82 Å. In the third Ho site, Ho is bonded to seven S atoms to form distorted HoS7 pentagonal bipyramids that share corners with eight HoS6 octahedra, edges with four HoS6 octahedra, edges with two equivalent HoS7 pentagonal bipyramids, and faces with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–67°. There are a spread of Ho–S bond distances ranging from 2.73–2.92 Å. There are four inequivalent S sites. In the first S site, S is bonded in a square co-planar geometry to four equivalent Ho atoms. In the second S site, S is bonded to five Ho atoms to form distorted SHo5 trigonal bipyramids that share corners with four equivalent SHo4 tetrahedra, corners with six SHo5 trigonal bipyramids, edges with three equivalent SHo4 tetrahedra, and edges with six SHo5 trigonal bipyramids. In the third S site, S is bonded to four Ho atoms to form distorted SHo4 tetrahedra that share corners with three equivalent SHo4 tetrahedra, corners with nine SHo5 trigonal bipyramids, and edges with four SHo5 trigonal bipyramids. In the fourth S site, S is bonded to five Ho atoms to form SHo5 trigonal bipyramids that share corners with five equivalent SHo4 tetrahedra, corners with four equivalent SHo5 trigonal bipyramids, an edgeedge with one SHo4 tetrahedra, and edges with five SHo5 trigonal bipyramids.
DOI: 10.17188/1737048
title: Materials Data on Li2Mn2SbO6 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: 10.17188/1737049
title: Materials Data on LiCr(PO3)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: 10.17188/1737051
title: Materials Data on TaRu by Materials Project

description: RuTa crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two RuTa sheets oriented in the (0, 1, 0) direction. Ta is bonded in a 4-coordinate geometry to four equivalent Ru atoms. All Ta–Ru bond lengths are 2.66 Å. Ru is bonded in a 4-coordinate geometry to four equivalent Ta atoms.
DOI: 10.17188/1737052
title: Materials Data on K2DyCuCl6 by Materials Project

description: K2DyCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent DyCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.66 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.63 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent DyCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Dy3+, and one Cu1+ atom.
DOI: 10.17188/1737053
title: Materials Data on Na2B4O11 by Materials Project

description: Na2B4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.95 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.82 Å. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.49 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two equivalent O atoms. There is one shorter (1.23 Å) and one longer (1.98 Å) O–O bond length. In the third O site, O is bonded in a 4-coordinate geometry to two Na and two B atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na and one B atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the seventh O site, O is bonded in a single-bond geometry to one B atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two equivalent O atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two B atoms.
DOI: 10.17188/1737054
title: Materials Data on LiV(OF)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: 10.17188/1737055
title: Materials Data on CeMg2 by Materials Project

description: CeMg2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg and four equivalent Ce atoms to form MgCe4Mg8 cuboctahedra that share corners with eighteen equivalent MgCe4Mg8 cuboctahedra, edges with eight equivalent CeCe3Mg9 cuboctahedra, edges with ten MgCe4Mg8 cuboctahedra, faces with eight equivalent CeCe3Mg9 cuboctahedra, and faces with twelve MgCe4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.30–3.41 Å. All Mg–Ce bond lengths are 3.39 Å. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Ce atoms to form MgCe6Mg6 cuboctahedra that share corners with eighteen equivalent CeCe3Mg9 cuboctahedra, edges with eighteen MgCe4Mg8 cuboctahedra, faces with six equivalent CeCe3Mg9 cuboctahedra, and faces with fourteen MgCe4Mg8 cuboctahedra. All Mg–Ce bond lengths are 3.37 Å. Ce is bonded to nine Mg and three equivalent Ce atoms to form CeCe3Mg9 cuboctahedra that share corners with nine equivalent MgCe6Mg6 cuboctahedra, corners with nine equivalent CeCe3Mg9 cuboctahedra, edges with six equivalent CeCe3Mg9 cuboctahedra, edges with twelve equivalent MgCe4Mg8 cuboctahedra, faces with five equivalent CeCe3Mg9 cuboctahedra, and faces with fifteen MgCe4Mg8 cuboctahedra. All Ce–Ce bond lengths are 3.37 Å.
DOI: 10.17188/1737056
title: Materials Data on K3(CuS)4 by Materials Project

description: K3(CuS)4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted corner, edge, and face-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 36–64°. There are a spread of K–S bond distances ranging from 3.24–3.34 Å. In the second K1+ site, K1+ is bonded to six S2- atoms to form a mixture of distorted corner and edge-sharing KS6 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are four shorter (3.17 Å) and two longer (3.23 Å) K–S bond lengths. There are two inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.27 Å) and one longer (2.30 Å) Cu–S bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.33–3.00 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to five K1+ and three Cu+1.25+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to four K1+ and four Cu+1.25+ atoms.
DOI: 10.17188/1737057
title: Materials Data on HfMo2 by Materials Project

description: HfMo2 is Cubic Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo atoms. There are three shorter (3.11 Å) and nine longer (3.15 Å) Hf–Mo bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to twelve Mo atoms. There are a spread of Hf–Mo bond distances ranging from 3.14–3.16 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded to six Hf and six Mo atoms to form a mixture of corner, edge, and face-sharing MoHf6Mo6 cuboctahedra. There are three shorter (2.66 Å) and three longer (2.71 Å) Mo–Mo bond lengths. In the second Mo site, Mo is bonded to six Hf and six Mo atoms to form a mixture of corner, edge, and face-sharing MoHf6Mo6 cuboctahedra. All Mo–Mo bond lengths are 2.69 Å. In the third Mo site, Mo is bonded to six Hf and six Mo atoms to form a mixture of corner, edge, and face-sharing MoHf6Mo6 cuboctahedra. There are two shorter (2.64 Å) and two longer (2.74 Å) Mo–Mo bond lengths.
DOI: 10.17188/1737058
title: Materials Data on YbBr by Materials Project

description: YbBr is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to six equivalent Br atoms. All Yb–Br bond lengths are 3.11 Å. Br is bonded to six equivalent Yb atoms to form a mixture of distorted corner, edge, and face-sharing BrYb6 pentagonal pyramids.
DOI: 10.17188/1737059
title: Materials Data on Li2FeO2F 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: 10.17188/1737060
title: Materials Data on Li2Si3Ni2O9 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: 10.17188/1737061
title: Materials Data on MoH12C2(N3O2)2 by Materials Project

description: MoO4(CN3H6)2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of four guanidinium molecules and two molybdenum;tetrahydrate molecules.
DOI: 10.17188/1737062
title: Materials Data on LaMgTaFeO6 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: 10.17188/1737063
title: Materials Data on Cr5NiS8 by Materials Project

description: Cr5NiS8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Cr+2.80+ sites. In the first Cr+2.80+ site, Cr+2.80+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent NiS6 octahedra, corners with four equivalent CrS6 octahedra, edges with six CrS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Cr–S bond distances ranging from 2.37–2.45 Å. In the second Cr+2.80+ site, Cr+2.80+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS6 octahedra, corners with four equivalent NiS6 octahedra, edges with six CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.33–2.51 Å. In the third Cr+2.80+ site, Cr+2.80+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are two shorter (2.39 Å) and four longer (2.41 Å) Cr–S bond lengths. Ni2+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve CrS6 octahedra, edges with two equivalent NiS6 octahedra, and faces with two equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are two shorter (2.36 Å) and four longer (2.42 Å) Ni–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+2.80+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Cr+2.80+ and one Ni2+ atom. In the third S2- site, S2- is bonded to five Cr+2.80+ atoms to form a mixture of distorted edge and corner-sharing SCr5 trigonal bipyramids. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Cr+2.80+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1737064
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: 10.17188/1737065
title: Materials Data on In2(CN2)3 by Materials Project

description: In2(CN2)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. In3+ is bonded to six equivalent N3- atoms to form distorted edge-sharing InN6 octahedra. There are three shorter (2.24 Å) and three longer (2.30 Å) In–N bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.23 Å. N3- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one C4+ atom.
DOI: 10.17188/1737066
title: Materials Data on Ca3W3N5 by Materials Project

description: Ca3W3N5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.27–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Ca–N bond distances ranging from 2.37–2.65 Å. In the third Ca2+ site, Ca2+ is bonded to four N3- atoms to form distorted CaN4 tetrahedra that share corners with two equivalent WN4 trigonal pyramids and an edgeedge with one CaN4 tetrahedra. There are a spread of Ca–N bond distances ranging from 2.30–2.50 Å. There are three inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of W–N bond distances ranging from 1.92–2.18 Å. In the second W3+ site, W3+ is bonded in a distorted T-shaped geometry to three N3- atoms. There are one shorter (2.01 Å) and two longer (2.09 Å) W–N bond lengths. In the third W3+ site, W3+ is bonded to four N3- atoms to form WN4 trigonal pyramids that share corners with two equivalent CaN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.86–2.14 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to three Ca2+ and three W3+ atoms to form distorted NCa3W3 octahedra that share corners with five NCa3W2 trigonal bipyramids, corners with two equivalent NCa3W trigonal pyramids, an edgeedge with one NCa3W3 octahedra, and edges with two NCa3W2 trigonal bipyramids. In the second N3- site, N3- is bonded to three Ca2+ and one W3+ atom to form distorted NCa3W trigonal pyramids that share corners with two equivalent NCa3W3 octahedra, corners with five NCa3W2 trigonal bipyramids, an edgeedge with one NCa2W3 trigonal bipyramid, and an edgeedge with one NCa3W trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–62°. In the third N3- site, N3- is bonded to three Ca2+ and two equivalent W3+ atoms to form NCa3W2 trigonal bipyramids that share corners with two equivalent NCa3W3 octahedra, a cornercorner with one NCa2W3 trigonal bipyramid, corners with four equivalent NCa3W trigonal pyramids, an edgeedge with one NCa3W3 octahedra, and edges with two equivalent NCa3W2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 32–46°. In the fourth N3- site, N3- is bonded to two Ca2+ and three W3+ atoms to form NCa2W3 trigonal bipyramids that share corners with three equivalent NCa3W3 octahedra, a cornercorner with one NCa3W2 trigonal bipyramid, a cornercorner with one NCa3W trigonal pyramid, an edgeedge with one NCa3W3 octahedra, an edgeedge with one NCa2W3 trigonal bipyramid, and an edgeedge with one NCa3W trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–64°. In the fifth N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+ and two W3+ atoms.
DOI: 10.17188/1737067
title: Materials Data on Cs3SbF6 by Materials Project

description: Cs3SbF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent CsF6 octahedra, and faces with four equivalent SbF6 octahedra. All Cs–F bond lengths are 3.59 Å. In the second Cs1+ site, Cs1+ is bonded to six equivalent F1- atoms to form CsF6 octahedra that share corners with six equivalent SbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–F bond lengths are 2.84 Å. Sb3+ is bonded to six equivalent F1- atoms to form SbF6 octahedra that share corners with six equivalent CsF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–F bond lengths are 2.21 Å. F1- is bonded in a distorted linear geometry to five Cs1+ and one Sb3+ atom.
DOI: 10.17188/1737069
title: Materials Data on Ba2FeSbS5 by Materials Project

description: Ba2SbFeS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.36 Å. Fe3+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Fe–S bond distances ranging from 2.21–2.28 Å. Sb3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.28 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one Fe3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Fe3+, and two equivalent Sb3+ atoms. In the third S2- site, S2- is bonded to four equivalent Ba2+ and one Sb3+ atom to form distorted corner-sharing SBa4Sb square pyramids. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Fe3+, and one Sb3+ atom.
DOI: 10.17188/1737070
title: Materials Data on ZrAlN2 by Materials Project

description: ZrAlN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr3+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with four equivalent ZrN6 octahedra, and edges with eight equivalent AlN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.22 Å) and two longer (2.24 Å) Zr–N bond lengths. Al3+ is bonded to six N3- atoms to form AlN6 octahedra that share corners with six equivalent AlN6 octahedra, edges with four equivalent AlN6 octahedra, and edges with eight equivalent ZrN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.22 Å) and two longer (2.24 Å) Al–N bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Zr3+ and four equivalent Al3+ atoms to form a mixture of edge and corner-sharing NZr2Al4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Zr3+ and two equivalent Al3+ atoms to form NZr4Al2 octahedra that share corners with six equivalent NZr4Al2 octahedra and edges with twelve NZr2Al4 octahedra. The corner-sharing octahedral tilt angles are 0°.