cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1729010
title: Materials Data on KSr2Br5 by Materials Project

description: KSr2Br5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.28–3.79 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.18–3.35 Å. In the second Sr2+ site, Sr2+ is bonded to seven Br1- atoms to form distorted edge-sharing SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.04–3.27 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent K1+ and two equivalent Sr2+ atoms to form distorted BrK2Sr2 trigonal pyramids that share corners with six BrK2Sr3 square pyramids, corners with four equivalent BrSr4 tetrahedra, corners with two equivalent BrK2Sr2 trigonal pyramids, edges with three BrK2Sr3 square pyramids, and an edgeedge with one BrK2Sr2 trigonal pyramid. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sr2+ atoms. In the third Br1- site, Br1- is bonded to two equivalent K1+ and three Sr2+ atoms to form distorted BrK2Sr3 square pyramids that share corners with eight BrK2Sr3 square pyramids, corners with two equivalent BrSr4 tetrahedra, corners with two equivalent BrK2Sr2 trigonal pyramids, an edgeedge with one BrK2Sr3 square pyramid, edges with two equivalent BrSr4 tetrahedra, edges with two equivalent BrK2Sr2 trigonal pyramids, and a faceface with one BrK2Sr3 square pyramid. In the fourth Br1- site, Br1- is bonded to two equivalent K1+ and three Sr2+ atoms to form distorted BrK2Sr3 square pyramids that share corners with four equivalent BrK2Sr3 square pyramids, corners with four equivalent BrSr4 tetrahedra, corners with four equivalent BrK2Sr2 trigonal pyramids, edges with three BrK2Sr3 square pyramids, an edgeedge with one BrSr4 tetrahedra, an edgeedge with one BrK2Sr2 trigonal pyramid, and a faceface with one BrK2Sr3 square pyramid. In the fifth Br1- site, Br1- is bonded to four Sr2+ atoms to form distorted BrSr4 tetrahedra that share corners with six BrK2Sr3 square pyramids, corners with two equivalent BrSr4 tetrahedra, corners with four equivalent BrK2Sr2 trigonal pyramids, edges with three BrK2Sr3 square pyramids, and an edgeedge with one BrSr4 tetrahedra.
DOI: 10.17188/1729011
title: Materials Data on CaTeO4 by Materials Project

description: CaTeO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two CaTeO4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with three TeO4 tetrahedra, and edges with two TeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.63 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to four O2- atoms to form TeO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Te–O bond distances ranging from 1.83–1.89 Å. In the second Te6+ site, Te6+ is bonded to four O2- atoms to form TeO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Te–O bond distances ranging from 1.83–1.89 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te6+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Ca2+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and one Te6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Te6+ atom.
DOI: 10.17188/1729012
title: Materials Data on Ba4Sc2Cu2O9 by Materials Project

description: Ba4Sc2Cu2O9 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sc–O bond distances ranging from 2.08–2.22 Å. Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.91 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+, one Sc3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Sc3+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Sc2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1729014
title: Materials Data on Dy2Ge2O5 by Materials Project

description: Dy2Ge2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are four shorter (2.18 Å) and one longer (2.33 Å) Dy–O bond lengths. There are two inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ge–O bond lengths are 2.21 Å. In the second Ge2+ site, Ge2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ge–O bond lengths are 2.61 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Dy3+ and two equivalent Ge2+ atoms to form ODy2Ge2 tetrahedra that share corners with two equivalent ODy2Ge4 octahedra, corners with ten equivalent ODy2Ge2 tetrahedra, and edges with five equivalent ODy2Ge2 tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded to two equivalent Dy3+ and four equivalent Ge2+ atoms to form ODy2Ge4 octahedra that share corners with four equivalent ODy2Ge4 octahedra, corners with eight equivalent ODy2Ge2 tetrahedra, and edges with four equivalent ODy2Ge4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1729015
title: Materials Data on AlGaPd2 by Materials Project

description: Pd2GaAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Pd2GaAl ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to one Ga and one Al atom. The Pd–Ga bond length is 2.46 Å. The Pd–Al bond length is 2.38 Å. Ga is bonded in a linear geometry to two equivalent Pd atoms. Al is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1729016
title: Materials Data on VF4 by Materials Project

description: VF4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two VF4 ribbons oriented in the (0, 1, 0) direction. V4+ is bonded to six F1- atoms to form edge-sharing VF6 octahedra. There are a spread of V–F bond distances ranging from 1.77–2.02 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the second F1- site, F1- is bonded in a water-like geometry to two equivalent V4+ atoms. In the third F1- site, F1- is bonded in a water-like geometry to two equivalent V4+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom.
DOI: 10.17188/1729017
title: Materials Data on Pt(NO3)2 by Materials Project

description: Pt(NO3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one oxygen molecule and one Pt(NO2)2 ribbon oriented in the (1, 0, 0) direction. In the Pt(NO2)2 ribbon, Pt2+ is bonded to six O2- atoms to form edge-sharing PtO6 octahedra. There are four shorter (2.00 Å) and two longer (2.06 Å) Pt–O bond lengths. N5+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt2+ and one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Pt2+ atoms.
DOI: 10.17188/1729019
title: Materials Data on La2Ir7 by Materials Project

description: La2Ir7 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to twelve Ir atoms. There are a spread of La–Ir bond distances ranging from 3.11–3.46 Å. In the second La site, La is bonded in a 6-coordinate geometry to eighteen Ir atoms. There are a spread of La–Ir bond distances ranging from 3.12–3.56 Å. There are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six Ir atoms. There are three shorter (2.63 Å) and three longer (2.70 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to six equivalent La and six equivalent Ir atoms to form IrLa6Ir6 cuboctahedra that share corners with twelve equivalent IrLa5Ir7 cuboctahedra, edges with six equivalent IrLa6Ir6 cuboctahedra, and faces with eighteen equivalent IrLa5Ir7 cuboctahedra. All Ir–Ir bond lengths are 2.78 Å. In the third Ir site, Ir is bonded to four equivalent La and eight Ir atoms to form IrLa4Ir8 cuboctahedra that share corners with sixteen IrLa5Ir7 cuboctahedra, edges with ten IrLa5Ir7 cuboctahedra, and faces with ten IrLa4Ir8 cuboctahedra. There are four shorter (2.68 Å) and two longer (2.72 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to five La and seven Ir atoms to form distorted IrLa5Ir7 cuboctahedra that share corners with seventeen IrLa6Ir6 cuboctahedra, edges with eight IrLa4Ir8 cuboctahedra, and faces with fourteen IrLa6Ir6 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.65–2.72 Å. In the fifth Ir site, Ir is bonded in a 12-coordinate geometry to three equivalent La and six Ir atoms.
DOI: 10.17188/1729022
title: Materials Data on Y3Mg2VS8 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: 10.17188/1729023
title: Materials Data on Hf6Be15Cu8 by Materials Project

description: Be15Hf6Cu8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to four equivalent Be, four equivalent Hf, and four equivalent Cu atoms to form a mixture of distorted face and corner-sharing BeHf4Be4Cu4 cuboctahedra. All Be–Be bond lengths are 2.27 Å. All Be–Hf bond lengths are 2.82 Å. All Be–Cu bond lengths are 2.41 Å. In the second Be site, Be is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Be–Cu bond lengths are 2.36 Å. In the third Be site, Be is bonded in a 12-coordinate geometry to six Be, three equivalent Hf, and three equivalent Cu atoms. All Be–Be bond lengths are 2.32 Å. All Be–Hf bond lengths are 2.77 Å. All Be–Cu bond lengths are 2.37 Å. Hf is bonded in a 12-coordinate geometry to eight Be and four equivalent Cu atoms. All Hf–Cu bond lengths are 2.73 Å. Cu is bonded in a 10-coordinate geometry to seven Be and three equivalent Hf atoms.
DOI: 10.17188/1729024
title: Materials Data on Tm5Si3 by Materials Project

description: Tm5Si3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Tm–Si bond lengths are 2.99 Å. In the second Tm site, Tm is bonded in a 3-coordinate geometry to five equivalent Si atoms. There are a spread of Tm–Si bond distances ranging from 2.87–3.37 Å. Si is bonded in a 9-coordinate geometry to nine Tm atoms.
DOI: 10.17188/1729025
title: Materials Data on Na(YbSe2)3 by Materials Project

description: YbNa(YbSe2)2(Se)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four selenium molecules; two ytterbium molecules; and one Na(YbSe2)2 sheet oriented in the (0, 0, 1) direction. In the Na(YbSe2)2 sheet, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se+1.67- atoms. All Na–Se bond lengths are 2.95 Å. Yb3+ is bonded in a linear geometry to two equivalent Se+1.67- atoms. Both Yb–Se bond lengths are 2.73 Å. Se+1.67- is bonded in a distorted linear geometry to one Na1+, one Yb3+, and one Se+1.67- atom. The Se–Se bond length is 2.52 Å.
DOI: 10.17188/1729026
title: Materials Data on Fe2Ni by Materials Project

description: NiFe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Fe is bonded to six equivalent Fe and six equivalent Ni atoms to form a mixture of face, edge, and corner-sharing FeFe6Ni6 cuboctahedra. All Fe–Fe bond lengths are 2.31 Å. All Fe–Ni bond lengths are 2.71 Å. Ni is bonded in a 12-coordinate geometry to twelve equivalent Fe and four equivalent Ni atoms. All Ni–Ni bond lengths are 2.83 Å.
DOI: 10.17188/1729027
title: Materials Data on Nb4Pd by Materials Project

description: Nb4Pd crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent Nb and two equivalent Pd atoms. Both Nb–Nb bond lengths are 2.90 Å. Both Nb–Pd bond lengths are 2.78 Å. In the second Nb site, Nb is bonded in a distorted body-centered cubic geometry to eight Nb atoms. There are four shorter (2.83 Å) and two longer (2.95 Å) Nb–Nb bond lengths. Pd is bonded to four equivalent Nb atoms to form distorted edge-sharing PdNb4 cuboctahedra.
DOI: 10.17188/1729028
title: Materials Data on Ti3Mn2Co3O16 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: 10.17188/1729029
title: Materials Data on ErNiP by Materials Project

description: ErNiP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of face and edge-sharing ErNi6P6 cuboctahedra. All Er–Ni bond lengths are 2.98 Å. All Er–P bond lengths are 2.91 Å. In the second Er site, Er is bonded to six equivalent Ni and six equivalent P atoms to form a mixture of face and edge-sharing ErNi6P6 cuboctahedra. All Er–Ni bond lengths are 2.91 Å. All Er–P bond lengths are 2.98 Å. Ni is bonded in a 3-coordinate geometry to six Er and three equivalent P atoms. All Ni–P bond lengths are 2.24 Å. P is bonded in a 3-coordinate geometry to six Er and three equivalent Ni atoms.
DOI: 10.17188/1729030
title: Materials Data on HoTmAl2 by Materials Project

description: TmHoAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Tm–Al bond lengths are 3.08 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Ho–Al bond lengths are 3.08 Å. Al is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Ho atoms.
DOI: 10.17188/1729031
title: Materials Data on LuAlFe by Materials Project

description: Lu(Fe0.50Al0.50)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to four Lu, seven Fe, and five Al atoms. There are a spread of Lu–Lu bond distances ranging from 3.12–3.23 Å. There are a spread of Lu–Fe bond distances ranging from 3.04–3.13 Å. There are two shorter (3.07 Å) and three longer (3.09 Å) Lu–Al bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to three equivalent Lu, five Fe, and seven Al atoms. There are a spread of Lu–Fe bond distances ranging from 2.97–3.21 Å. There are a spread of Lu–Al bond distances ranging from 2.99–3.17 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six Lu, two equivalent Fe, and four Al atoms to form FeLu6Al4Fe2 cuboctahedra that share corners with four equivalent FeLu6Al2Fe4 cuboctahedra, corners with eight AlLu6Fe6 cuboctahedra, edges with six equivalent FeLu6Al4Fe2 cuboctahedra, faces with eight FeLu6Al4Fe2 cuboctahedra, and faces with twelve AlLu6Fe6 cuboctahedra. Both Fe–Fe bond lengths are 2.51 Å. There are a spread of Fe–Al bond distances ranging from 2.57–2.69 Å. In the second Fe site, Fe is bonded to six Lu, four Fe, and two equivalent Al atoms to form FeLu6Al2Fe4 cuboctahedra that share corners with eight FeLu6Al4Fe2 cuboctahedra, corners with ten AlLu6Al4Fe2 cuboctahedra, edges with two equivalent FeLu6Al2Fe4 cuboctahedra, edges with four equivalent AlLu6Al4Fe2 cuboctahedra, faces with eight AlLu6Fe6 cuboctahedra, and faces with ten FeLu6Al4Fe2 cuboctahedra. There are one shorter (2.64 Å) and one longer (2.66 Å) Fe–Fe bond lengths. There are one shorter (2.61 Å) and one longer (2.70 Å) Fe–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to six Lu and six Fe atoms to form AlLu6Fe6 cuboctahedra that share corners with four equivalent FeLu6Al4Fe2 cuboctahedra, corners with fourteen AlLu6Fe6 cuboctahedra, edges with six AlLu6Fe6 cuboctahedra, faces with four equivalent AlLu6Al4Fe2 cuboctahedra, and faces with fourteen FeLu6Al4Fe2 cuboctahedra. In the second Al site, Al is bonded to six Lu, two equivalent Fe, and four Al atoms to form AlLu6Al4Fe2 cuboctahedra that share corners with eight AlLu6Fe6 cuboctahedra, corners with ten FeLu6Al4Fe2 cuboctahedra, edges with two equivalent AlLu6Al4Fe2 cuboctahedra, edges with four equivalent FeLu6Al2Fe4 cuboctahedra, faces with eight FeLu6Al4Fe2 cuboctahedra, and faces with ten AlLu6Fe6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.60–2.70 Å. In the third Al site, Al is bonded to six Lu, two equivalent Fe, and four equivalent Al atoms to form AlLu6Al4Fe2 cuboctahedra that share corners with six AlLu6Fe6 cuboctahedra, corners with twelve FeLu6Al4Fe2 cuboctahedra, edges with six AlLu6Fe6 cuboctahedra, faces with eight equivalent AlLu6Al4Fe2 cuboctahedra, and faces with ten FeLu6Al4Fe2 cuboctahedra.
DOI: 10.17188/1729032
title: Materials Data on MgZnBr4O7 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: 10.17188/1729033
title: Materials Data on Cs2AuBr by Materials Project

description: Cs2AuBr crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2AuBr ribbons oriented in the (0, 1, 0) direction. Cs1+ is bonded in a linear geometry to one Au1- and one Br1- atom. The Cs–Au bond length is 3.36 Å. The Cs–Br bond length is 3.35 Å. Au1- is bonded in a linear geometry to two equivalent Cs1+ atoms. Br1- is bonded in a linear geometry to two equivalent Cs1+ atoms.
DOI: 10.17188/1729034
title: Materials Data on Sm2Ga3Co by Materials Project

description: Sm2CoGa3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Co and ten Ga atoms to form a mixture of distorted edge and face-sharing SmGa10Co2 cuboctahedra. Both Sm–Co bond lengths are 3.01 Å. There are a spread of Sm–Ga bond distances ranging from 3.11–3.39 Å. In the second Sm site, Sm is bonded to four equivalent Co and eight Ga atoms to form a mixture of edge and face-sharing SmGa8Co4 cuboctahedra. All Sm–Co bond lengths are 3.12 Å. There are a spread of Sm–Ga bond distances ranging from 3.04–3.27 Å. Co is bonded in a 9-coordinate geometry to six Sm and three Ga atoms. There are two shorter (2.44 Å) and one longer (2.48 Å) Co–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Sm and three Ga atoms. There are two shorter (2.55 Å) and one longer (2.58 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six Sm, two equivalent Co, and one Ga atom. In the third Ga site, Ga is bonded in a 1-coordinate geometry to six Sm, one Co, and two equivalent Ga atoms.
DOI: 10.17188/1729035
title: Materials Data on YAu3 by Materials Project

description: Au3Y is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Y3+ is bonded to twelve Au1- atoms to form a mixture of corner, edge, and face-sharing YAu12 cuboctahedra. There are a spread of Y–Au bond distances ranging from 3.03–3.11 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 12-coordinate geometry to four equivalent Y3+ atoms. In the second Au1- site, Au1- is bonded in a distorted see-saw-like geometry to four equivalent Y3+ atoms.
DOI: 10.17188/1729037
title: Materials Data on AlGaCo2 by Materials Project

description: Co2GaAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Co is bonded in a body-centered cubic geometry to four equivalent Ga and four equivalent Al atoms. All Co–Ga bond lengths are 2.48 Å. All Co–Al bond lengths are 2.48 Å. Ga is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Al atoms. All Ga–Al bond lengths are 2.87 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Co and six equivalent Ga atoms.
DOI: 10.17188/1729038
title: Materials Data on LiCo5O3F5 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: 10.17188/1729039
title: Materials Data on NiP2W by Materials Project

description: WNiP2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. W4+ is bonded to six equivalent P3- atoms to form edge-sharing WP6 octahedra. All W–P bond lengths are 2.49 Å. Ni2+ is bonded in a 6-coordinate geometry to six equivalent P3- atoms. All Ni–P bond lengths are 2.32 Å. P3- is bonded in a 6-coordinate geometry to three equivalent W4+ and three equivalent Ni2+ atoms.