cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759831
title: Materials Data on Eu2Al6Si3Au2 by Materials Project

description: Eu2Au2Al6Si3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 8-coordinate geometry to four equivalent Au, eight Al, and four equivalent Si atoms. All Eu–Au bond lengths are 3.35 Å. There are four shorter (3.40 Å) and four longer (3.43 Å) Eu–Al bond lengths. All Eu–Si bond lengths are 3.37 Å. In the second Eu site, Eu is bonded in a 12-coordinate geometry to eight Al and eight Si atoms. There are four shorter (3.29 Å) and four longer (3.44 Å) Eu–Al bond lengths. There are four shorter (3.31 Å) and four longer (3.38 Å) Eu–Si bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a body-centered cubic geometry to eight Al atoms. There are four shorter (2.61 Å) and four longer (2.66 Å) Au–Al bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Al, and one Si atom. All Au–Al bond lengths are 2.59 Å. The Au–Si bond length is 2.51 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Eu and four Au atoms to form a mixture of distorted face, edge, and corner-sharing AlEu2Au4 tetrahedra. In the second Al site, Al is bonded to two equivalent Eu, two equivalent Au, and two equivalent Si atoms to form distorted AlEu2Si2Au2 tetrahedra that share corners with fourteen AlEu2Au4 tetrahedra, edges with four AlEu2Au4 tetrahedra, and faces with four equivalent AlEu2Si2Au2 tetrahedra. Both Al–Si bond lengths are 2.58 Å. In the third Al site, Al is bonded to four Eu and four Si atoms to form distorted AlEu4Si4 tetrahedra that share corners with twelve AlEu2Au4 tetrahedra, edges with six AlEu2Au4 tetrahedra, and faces with four equivalent AlEu4Si4 tetrahedra. All Al–Si bond lengths are 2.58 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Al, and one Si atom. The Si–Si bond length is 2.42 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to four equivalent Eu, one Au, and four equivalent Al atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to four equivalent Eu, four equivalent Al, and one Si atom.
DOI: 10.17188/1759832
title: Materials Data on HfZnRh2 by Materials Project

description: HfRh2Zn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Hf–Rh bond lengths are 2.72 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Zn atoms. All Rh–Zn bond lengths are 2.72 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms.
DOI: 10.17188/1759833
title: Materials Data on LiLuIn2 by Materials Project

description: LiLuIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Li–In bond lengths are 3.12 Å. Lu is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Lu–In bond lengths are 3.12 Å. In is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Lu atoms.
DOI: 10.17188/1759834
title: Materials Data on Ca2GaHg by Materials Project

description: Ca2HgGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2HgGa ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to one Hg and one Ga atom. The Ca–Hg bond length is 3.27 Å. The Ca–Ga bond length is 2.86 Å. Hg is bonded in a linear geometry to two equivalent Ca atoms. Ga is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1759835
title: Materials Data on Re4Si7 by Materials Project

description: Re4Si7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.54–2.87 Å. In the second Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.46–2.91 Å. In the third Re3+ site, Re3+ is bonded in a distorted hexagonal planar geometry to six Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.43–2.48 Å. In the fourth Re3+ site, Re3+ is bonded in a distorted q6 geometry to ten Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.57–2.73 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.64–2.68 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to five Re3+ and five Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.78 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Re3+ and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. The Si–Si bond length is 2.67 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. There are one shorter (2.59 Å) and three longer (2.60 Å) Si–Si bond lengths. In the sixth Si+1.71- site, Si+1.71- is bonded in a 6-coordinate geometry to five Re3+ and one Si+1.71- atom. In the seventh Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms.
DOI: 10.17188/1759836
title: Materials Data on Ho(PO)2 by Materials Project

description: Ho(PO)2 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight Ho(PO)2 clusters. Ho3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ho–O bond lengths are 2.20 Å. P+0.50+ is bonded in a single-bond geometry to one O2- atom. The P–O bond length is 1.58 Å. O2- is bonded in a water-like geometry to one Ho3+ and one P+0.50+ atom.
DOI: 10.17188/1759837
title: Materials Data on Ba2As2O7 by Materials Project

description: Ba2As2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.99 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.10 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.07 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.84 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.70–1.82 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.82 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.83 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two As5+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ba2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded to three Ba2+ and one As5+ atom to form distorted edge-sharing OBa3As tetrahedra. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two As5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one As5+ atom.
DOI: 10.17188/1759838
title: Materials Data on V(NF3)2 by Materials Project

description: VF6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four VF6 clusters. In each VF6 cluster, V4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All V–F bond lengths are 1.82 Å. F1- is bonded in a single-bond geometry to one V4+ atom.
DOI: 10.17188/1759839
title: Materials Data on Li3(CoO2)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: 10.17188/1759840
title: Materials Data on La3Mg2VS8 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: 10.17188/1759841
title: Materials Data on CaPr2BeO5 by Materials Project

description: CaBePr2O5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.84 Å. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Be–O bond distances ranging from 1.61–1.69 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.85 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.81 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ca2+ and four Pr3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Be2+, and four Pr3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Be2+, and three Pr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Be2+, and three Pr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+, one Be2+, and three Pr3+ atoms.
DOI: 10.17188/1759842
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: 10.17188/1759843
title: Materials Data on Li4MnCo3O8 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: 10.17188/1759844
title: Materials Data on Li4Fe7(OF7)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: 10.17188/1759845
title: Materials Data on La6Sb4(SO4)3 by Materials Project

description: La6Sb4O12S3 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The La–S bond length is 3.05 Å. There are a spread of La–O bond distances ranging from 2.40–2.56 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to one S2- and six O2- atoms. The La–S bond length is 3.04 Å. There are a spread of La–O bond distances ranging from 2.41–2.56 Å. Sb3+ is bonded in a 3-coordinate geometry to one S2- and three O2- atoms. The Sb–S bond length is 3.19 Å. There are a spread of Sb–O bond distances ranging from 2.03–2.06 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six La3+ atoms to form SLa6 octahedra that share corners with twelve OLa3Sb tetrahedra and edges with twelve OLa3Sb tetrahedra. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Sb3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three La3+ and one Sb3+ atom to form distorted OLa3Sb tetrahedra that share a cornercorner with one SLa6 octahedra, corners with nine OLa3Sb tetrahedra, an edgeedge with one SLa6 octahedra, and edges with four OLa3Sb tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the second O2- site, O2- is bonded to three La3+ and one Sb3+ atom to form distorted OLa3Sb tetrahedra that share a cornercorner with one SLa6 octahedra, corners with nine OLa3Sb tetrahedra, an edgeedge with one SLa6 octahedra, and edges with four OLa3Sb tetrahedra. The corner-sharing octahedral tilt angles are 58°. In the third O2- site, O2- is bonded to three La3+ and one Sb3+ atom to form OLa3Sb tetrahedra that share a cornercorner with one SLa6 octahedra, corners with nine OLa3Sb tetrahedra, an edgeedge with one SLa6 octahedra, and edges with four OLa3Sb tetrahedra. The corner-sharing octahedral tilt angles are 58°.
DOI: 10.17188/1759846
title: Materials Data on Ti2SiNi3 by Materials Project

description: Ti2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded in a 12-coordinate geometry to four equivalent Ti, nine equivalent Ni, and three equivalent Si atoms. There are one shorter (2.87 Å) and three longer (2.91 Å) Ti–Ti bond lengths. There are three shorter (2.68 Å) and six longer (2.80 Å) Ti–Ni bond lengths. All Ti–Si bond lengths are 2.80 Å. Ni is bonded to six equivalent Ti, four equivalent Ni, and two equivalent Si atoms to form NiTi6Si2Ni4 cuboctahedra that share corners with four equivalent SiTi6Ni6 cuboctahedra, corners with fourteen equivalent NiTi6Si2Ni4 cuboctahedra, edges with six equivalent NiTi6Si2Ni4 cuboctahedra, faces with six equivalent SiTi6Ni6 cuboctahedra, and faces with twelve equivalent NiTi6Si2Ni4 cuboctahedra. There are two shorter (2.35 Å) and two longer (2.45 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.35 Å. Si is bonded to six equivalent Ti and six equivalent Ni atoms to form SiTi6Ni6 cuboctahedra that share corners with twelve equivalent NiTi6Si2Ni4 cuboctahedra, edges with six equivalent SiTi6Ni6 cuboctahedra, faces with two equivalent SiTi6Ni6 cuboctahedra, and faces with eighteen equivalent NiTi6Si2Ni4 cuboctahedra.
DOI: 10.17188/1759847
title: Materials Data on Rb2Al(H2N)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: 10.17188/1759848
title: Materials Data on Sr3ZnCoO6 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: 10.17188/1759849
title: Materials Data on Li2VBO4 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: 10.17188/1759850
title: Materials Data on Ce2BiN by Materials Project

description: Ce2BiN crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Bi and four equivalent N atoms to form a mixture of distorted face and edge-sharing CeBi4N4 trigonal pyramids. All Ce–Bi bond lengths are 3.63 Å. All Ce–N bond lengths are 2.48 Å. In the second Ce site, Ce is bonded in a distorted single-bond geometry to five equivalent Bi and one N atom. There are four shorter (3.32 Å) and one longer (3.39 Å) Ce–Bi bond lengths. The Ce–N bond length is 2.22 Å. Bi is bonded to nine Ce atoms to form a mixture of distorted face, edge, and corner-sharing BiCe9 square pyramids. N is bonded in a 5-coordinate geometry to five Ce atoms.
DOI: 10.17188/1759851
title: Materials Data on Hf2CuTc by Materials Project

description: Hf2TcCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2TcCu ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Tc and one Cu atom. The Hf–Tc bond length is 2.25 Å. The Hf–Cu bond length is 2.75 Å. Tc is bonded in a linear geometry to two equivalent Hf atoms. Cu is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1759852
title: Materials Data on ScSb3 by Materials Project

description: ScSb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to twelve equivalent Sb1- atoms to form a mixture of face and corner-sharing ScSb12 cuboctahedra. There are six shorter (3.25 Å) and six longer (3.34 Å) Sc–Sb bond lengths. Sb1- is bonded in a 4-coordinate geometry to four equivalent Sc3+ atoms.
DOI: 10.17188/1759853
title: Materials Data on Co by Materials Project

description: Co crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to sixteen Co atoms. There are twelve shorter (2.71 Å) and four longer (2.83 Å) Co–Co bond lengths. In the second Co site, Co is bonded to twelve Co atoms to form a mixture of corner, edge, and face-sharing CoCo12 cuboctahedra. All Co–Co bond lengths are 2.31 Å.
DOI: 10.17188/1759854
title: Materials Data on TiFe2O5 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: 10.17188/1759855
title: Materials Data on KCu2SbS3 by Materials Project

description: KCu2SbS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.22–3.58 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.76 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are one shorter (2.29 Å) and two longer (2.30 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.33 Å) Cu–S bond lengths. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.40 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form edge-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.48 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.53 Å. In the second Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.50–2.54 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four K1+, two Cu1+, and one Sb3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one K1+, three Cu1+, and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Cu1+, and one Sb3+ atom.