cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725042
title: Materials Data on Zr2OsRh by Materials Project

description: Zr2OsRh crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2OsRh ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Os and one Rh atom. The Zr–Os bond length is 2.31 Å. The Zr–Rh bond length is 2.35 Å. Os is bonded in a linear geometry to two equivalent Zr atoms. Rh is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1725043
title: Materials Data on Cs2LiPrI6 by Materials Project

description: Cs2LiPrI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent LiI6 octahedra, and faces with four equivalent PrI6 octahedra. All Cs–I bond lengths are 4.34 Å. Li1+ is bonded to six equivalent I1- atoms to form LiI6 octahedra that share corners with six equivalent PrI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–I bond lengths are 3.01 Å. Pr3+ is bonded to six equivalent I1- atoms to form PrI6 octahedra that share corners with six equivalent LiI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–I bond lengths are 3.13 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Li1+, and one Pr3+ atom.
DOI: 10.17188/1725044
title: Materials Data on Li6V3P8O29 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: 10.17188/1725045
title: Materials Data on Li(NiO2)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: 10.17188/1725046
title: Materials Data on GdAlRh by Materials Project

description: GdRhAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are a spread of Gd–Rh bond distances ranging from 2.86–3.05 Å. Rh is bonded in a 9-coordinate geometry to five equivalent Gd and four equivalent Al atoms. There are a spread of Rh–Al bond distances ranging from 2.61–2.71 Å. Al is bonded to four equivalent Rh atoms to form a mixture of distorted corner and edge-sharing AlRh4 tetrahedra.
DOI: 10.17188/1725047
title: Materials Data on SrVF5 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: 10.17188/1725049
title: Materials Data on Li2Fe2(Si2O5)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1725050
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: 10.17188/1725051
title: Materials Data on CaSnS3 by Materials Project

description: CaSnS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.82–3.44 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.86–3.45 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.38–2.46 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form corner-sharing SnS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.35–2.44 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Ca2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Ca2+ and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a trigonal planar geometry to one Ca2+ and two Sn4+ atoms.
DOI: 10.17188/1725052
title: Materials Data on Si4SbO10 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: 10.17188/1725053
title: Materials Data on Ba3Mo2(IO9)2 by Materials Project

description: Ba3Mo2(O9I)2 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share edges with two equivalent BaO12 cuboctahedra and edges with two equivalent IO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.74–3.28 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.26 Å. Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.33 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ba, one Mo, and one I atom. The O–I bond length is 1.90 Å. In the second O site, O is bonded in a 3-coordinate geometry to one Ba, one Mo, and one I atom. The O–I bond length is 1.99 Å. In the third O site, O is bonded in a distorted water-like geometry to one Ba, one Mo, and one I atom. The O–I bond length is 2.00 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one I atom. The O–I bond length is 1.85 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to three equivalent Ba and one I atom. The O–I bond length is 1.84 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba and one Mo atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba, one Mo, and one I atom. The O–I bond length is 1.90 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one Mo atom. I is bonded to six O atoms to form IO6 octahedra that share an edgeedge with one BaO12 cuboctahedra.
DOI: 10.17188/1725054
title: Materials Data on ErTa5Ag2O15 by Materials Project

description: ErTa5Ag2O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Er3+ is bonded to twelve O2- atoms to form ErO12 cuboctahedra that share faces with two equivalent ErO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are four shorter (2.57 Å) and eight longer (2.65 Å) Er–O bond lengths. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.96 Å) and four longer (2.00 Å) Ta–O bond length. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent ErO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of Ta–O bond distances ranging from 1.92–2.05 Å. Ag1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.69–3.13 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta5+ and two equivalent Ag1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+, two equivalent Ta5+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ and two equivalent Ag1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1725055
title: Materials Data on Eu3Mg by Materials Project

description: MgEu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Eu atoms. All Mg–Eu bond lengths are 3.64 Å. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted body-centered cubic geometry to four equivalent Mg and four equivalent Eu atoms. All Eu–Eu bond lengths are 3.64 Å. In the second Eu site, Eu is bonded in a body-centered cubic geometry to eight equivalent Eu atoms.
DOI: 10.17188/1725056
title: Materials Data on PC18F17 by Materials Project

description: (C)3(CF)15PF2 crystallizes in the orthorhombic Pbcn space group. The structure is zero-dimensional and consists of four difluorophosphine molecules, sixty fluoromethane molecules, and twelve methane molecules.
DOI: 10.17188/1725057
title: Materials Data on Li2VF4 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: 10.17188/1725058
title: Materials Data on Ba2UGeO6 by Materials Project

description: Ba2UGeO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent UO6 octahedra, and faces with four equivalent GeO6 octahedra. All Ba–O bond lengths are 3.08 Å. U4+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All U–O bond lengths are 2.10 Å. Ge4+ is bonded to six equivalent O2- atoms to form GeO6 octahedra that share corners with six equivalent UO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 2.26 Å. O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one U4+, and one Ge4+ atom.
DOI: 10.17188/1725059
title: Materials Data on FeAg2Sn3S8 by Materials Project

description: Ag2FeSn3S8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent AgS4 tetrahedra and edges with six equivalent SnS6 octahedra. All Fe–S bond lengths are 2.34 Å. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with three equivalent FeS6 octahedra and corners with nine equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are one shorter (2.51 Å) and three longer (2.55 Å) Ag–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent AgS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with four equivalent SnS6 octahedra. There are four shorter (2.61 Å) and two longer (2.62 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Fe2+, one Ag1+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three equivalent Sn4+ atoms.
DOI: 10.17188/1725060
title: Materials Data on Li4MnF7 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: 10.17188/1725061
title: Materials Data on CeCo5H3 by Materials Project

description: CeCo5H3 crystallizes in the orthorhombic Cccm space group. The structure is three-dimensional. Ce is bonded to two equivalent Co and six H atoms to form distorted CeCo2H6 hexagonal bipyramids that share corners with two equivalent CeCo2H6 hexagonal bipyramids, corners with two equivalent HCe2Co4 octahedra, and edges with two equivalent CeCo2H6 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. Both Ce–Co bond lengths are 2.60 Å. There are four shorter (2.33 Å) and two longer (2.52 Å) Ce–H bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted T-shaped geometry to two equivalent Co and three H atoms. Both Co–Co bond lengths are 2.53 Å. There is two shorter (1.62 Å) and one longer (1.87 Å) Co–H bond length. In the second Co site, Co is bonded in a 1-coordinate geometry to one Ce, two equivalent Co, and one H atom. Both Co–Co bond lengths are 2.41 Å. The Co–H bond length is 1.79 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to eight Co atoms. There are two inequivalent H sites. In the first H site, H is bonded to two equivalent Ce and two equivalent Co atoms to form HCe2Co2 tetrahedra that share corners with two equivalent HCe2Co4 octahedra, corners with six equivalent HCe2Co2 tetrahedra, edges with two equivalent HCe2Co4 octahedra, and an edgeedge with one HCe2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 64°. In the second H site, H is bonded to two equivalent Ce and four Co atoms to form HCe2Co4 octahedra that share corners with two equivalent CeCo2H6 hexagonal bipyramids, corners with two equivalent HCe2Co4 octahedra, corners with four equivalent HCe2Co2 tetrahedra, and edges with four equivalent HCe2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1725062
title: Materials Data on Li6Mn(FeO3)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: 10.17188/1725063
title: Materials Data on Tb2S2F by Materials Project

description: Tb2S2F is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Tb2S2F cluster. Tb is bonded in a linear geometry to one S and one F atom. The Tb–S bond length is 2.54 Å. The Tb–F bond length is 2.25 Å. S is bonded in a single-bond geometry to one Tb atom. F is bonded in a linear geometry to two equivalent Tb atoms.
DOI: 10.17188/1725064
title: Materials Data on Lu3Ga8Cu3 by Materials Project

description: Lu3Cu3Ga8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share edges with two equivalent CuLu4Ga4Cu4 cuboctahedra and faces with two equivalent LuGa12 cuboctahedra. There are eight shorter (3.11 Å) and four longer (3.17 Å) Lu–Ga bond lengths. In the second Lu site, Lu is bonded in a 12-coordinate geometry to four Cu and eight Ga atoms. There are two shorter (2.98 Å) and two longer (3.14 Å) Lu–Cu bond lengths. There are four shorter (3.00 Å) and four longer (3.08 Å) Lu–Ga bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Lu, four equivalent Cu, and four equivalent Ga atoms to form distorted CuLu4Ga4Cu4 cuboctahedra that share edges with two equivalent LuGa12 cuboctahedra and faces with two equivalent CuLu4Ga4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.82 Å. All Cu–Ga bond lengths are 2.57 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Lu, two equivalent Cu, and six Ga atoms. There are two shorter (2.51 Å) and four longer (2.65 Å) Cu–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three Lu, three Cu, and three equivalent Ga atoms. There are two shorter (2.60 Å) and one longer (2.69 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four Lu, one Cu, and four Ga atoms. The Ga–Ga bond length is 2.50 Å.
DOI: 10.17188/1725065
title: Materials Data on Cs2Pr10Ru2I17 by Materials Project

description: Cs2Pr10Ru2I17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs is bonded to twelve I atoms to form distorted CsI12 cuboctahedra that share corners with fourteen PrRuI5 octahedra, edges with two equivalent CsI12 cuboctahedra, a faceface with one CsI12 cuboctahedra, and faces with six PrRuI5 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cs–I bond distances ranging from 4.25–4.55 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded to one Ru and five I atoms to form distorted PrRuI5 octahedra that share corners with three equivalent CsI12 cuboctahedra, corners with two PrRuI5 octahedra, edges with six PrRuI5 octahedra, and a faceface with one CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–8°. The Pr–Ru bond length is 2.81 Å. There are a spread of Pr–I bond distances ranging from 3.23–3.49 Å. In the second Pr site, Pr is bonded to one Ru and five I atoms to form distorted PrRuI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with five PrRu2I4 octahedra, edges with five PrRuI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–9°. The Pr–Ru bond length is 2.80 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.50 Å. In the third Pr site, Pr is bonded to two equivalent Ru and four I atoms to form PrRu2I4 octahedra that share corners with four equivalent CsI12 cuboctahedra, corners with three PrRuI5 octahedra, and edges with eight PrRuI5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.92 Å) and one longer (2.99 Å) Pr–Ru bond lengths. There are a spread of Pr–I bond distances ranging from 3.31–3.44 Å. In the fourth Pr site, Pr is bonded to one Ru and five I atoms to form distorted PrRuI5 octahedra that share corners with two equivalent CsI12 cuboctahedra, corners with four PrRuI5 octahedra, edges with five PrRuI5 octahedra, and faces with two equivalent CsI12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. The Pr–Ru bond length is 2.81 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.51 Å. Ru is bonded to six Pr atoms to form edge-sharing RuPr6 octahedra. There are six inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to one Cs and three Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to two equivalent Cs and three Pr atoms. In the third I site, I is bonded in a 4-coordinate geometry to one Cs and three Pr atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to two equivalent Cs and three Pr atoms. In the fifth I site, I is bonded in a square co-planar geometry to four Pr atoms. In the sixth I site, I is bonded in a 2-coordinate geometry to two equivalent Cs and two Pr atoms.
DOI: 10.17188/1725066
title: Materials Data on Zn3CdSe4 by Materials Project

description: CdZn3Se4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent ZnSe4 tetrahedra. All Cd–Se bond lengths are 2.65 Å. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. Se2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing SeZn3Cd tetrahedra.
DOI: 10.17188/1725067
title: Materials Data on Li4Fe2Ni3Sn(PO4)6 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