cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1738088
title: Materials Data on NaYZrS4 by Materials Project

description: NaYZrS4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Na1+ is bonded to six S2- atoms to form NaS6 octahedra that share corners with six equivalent ZrS6 octahedra, edges with two equivalent NaS6 octahedra, edges with two equivalent ZrS6 octahedra, and edges with four equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. All Na–S bond lengths are 2.96 Å. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share edges with two equivalent YS6 octahedra, edges with four equivalent NaS6 octahedra, and edges with four equivalent ZrS6 octahedra. There are four shorter (2.72 Å) and two longer (2.73 Å) Y–S bond lengths. Zr4+ is bonded to six S2- atoms to form ZrS6 octahedra that share corners with six equivalent NaS6 octahedra, edges with two equivalent NaS6 octahedra, edges with two equivalent ZrS6 octahedra, and edges with four equivalent YS6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are two shorter (2.55 Å) and four longer (2.63 Å) Zr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Na1+, one Y3+, and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing SNa2YZr2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Na1+, two equivalent Y3+, and one Zr4+ atom.
DOI: 10.17188/1738089
title: Materials Data on ErLuZn2 by Materials Project

description: LuErZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Lu–Zn bond lengths are 3.04 Å. Er is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Er–Zn bond lengths are 3.04 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Er atoms.
DOI: 10.17188/1738090
title: Materials Data on LiV2(CO3)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: 10.17188/1738091
title: Materials Data on SbS4N3 by Materials Project

description: SbN3S4 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one SbN3S4 ribbon oriented in the (0, 1, 0) direction. Sb3+ is bonded in a 2-coordinate geometry to two S2- atoms. There are one shorter (2.55 Å) and one longer (2.62 Å) Sb–S bond lengths. There are three inequivalent N+1.67+ sites. In the first N+1.67+ site, N+1.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.21 Å) and one longer (2.09 Å) N–S bond length. In the second N+1.67+ site, N+1.67+ is bonded in a distorted single-bond geometry to two S2- atoms. There is one shorter (1.34 Å) and one longer (2.52 Å) N–S bond length. In the third N+1.67+ site, N+1.67+ is bonded in a single-bond geometry to two S2- atoms. There are one shorter (1.60 Å) and one longer (2.66 Å) N–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one Sb3+ and two N+1.67+ atoms. In the second S2- site, S2- is bonded in a single-bond geometry to one Sb3+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to three N+1.67+ atoms. In the fourth S2- site, S2- is bonded in a single-bond geometry to one N+1.67+ atom.
DOI: 10.17188/1738092
title: Materials Data on U3Co3Sb4 by Materials Project

description: U3Co3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to eight equivalent Sb3- atoms. There are four shorter (3.22 Å) and four longer (3.23 Å) U–Sb bond lengths. Co1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. All Co–Sb bond lengths are 2.60 Å. Sb3- is bonded in a 3-coordinate geometry to six equivalent U3+ and three equivalent Co1+ atoms.
DOI: 10.17188/1738093
title: Materials Data on Nd3Sc by Materials Project

description: Nd3Sc is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to eight equivalent Nd and four equivalent Sc atoms to form NdNd8Sc4 cuboctahedra that share corners with four equivalent ScNd12 cuboctahedra, corners with fourteen equivalent NdNd8Sc4 cuboctahedra, edges with six equivalent ScNd12 cuboctahedra, edges with twelve equivalent NdNd8Sc4 cuboctahedra, faces with four equivalent ScNd12 cuboctahedra, and faces with sixteen equivalent NdNd8Sc4 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.52–3.69 Å. There are two shorter (3.55 Å) and two longer (3.61 Å) Nd–Sc bond lengths. Sc is bonded to twelve equivalent Nd atoms to form ScNd12 cuboctahedra that share corners with six equivalent ScNd12 cuboctahedra, corners with twelve equivalent NdNd8Sc4 cuboctahedra, edges with eighteen equivalent NdNd8Sc4 cuboctahedra, faces with eight equivalent ScNd12 cuboctahedra, and faces with twelve equivalent NdNd8Sc4 cuboctahedra.
DOI: 10.17188/1738094
title: Materials Data on K4H6W2S2O9 by Materials Project

description: K4W2H6S2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to one S2- and five O2- atoms. The K–S bond length is 3.42 Å. There are a spread of K–O bond distances ranging from 2.80–2.91 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to one H1+, two equivalent S2-, and five O2- atoms. The K–H bond length is 3.09 Å. There are one shorter (3.34 Å) and one longer (3.56 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.73–3.04 Å. W6+ is bonded in a distorted tetrahedral geometry to one S2- and three O2- atoms. The W–S bond length is 2.26 Å. There are a spread of W–O bond distances ranging from 1.80–1.82 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. S2- is bonded in a 1-coordinate geometry to three K1+ and one W6+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one W6+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one W6+ atom.
DOI: 10.17188/1738095
title: Materials Data on YFe3 by Materials Project

description: YFe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Y–Fe bond distances ranging from 2.95–3.05 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are six shorter (2.95 Å) and twelve longer (3.22 Å) Y–Fe bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to five Y and seven Fe atoms to form a mixture of edge, face, and corner-sharing FeY5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.56 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Fe atoms. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Fe atoms. In the fourth Fe site, Fe is bonded to six equivalent Y and six equivalent Fe atoms to form FeY6Fe6 cuboctahedra that share corners with twelve equivalent FeY5Fe7 cuboctahedra, edges with six equivalent FeY6Fe6 cuboctahedra, and faces with eighteen equivalent FeY5Fe7 cuboctahedra.
DOI: 10.17188/1738096
title: Materials Data on Bi2(CN2)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: 10.17188/1738097
title: Materials Data on Eu3Fe5O12 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: 10.17188/1738098
title: Materials Data on Rb2NaSbI6 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: 10.17188/1738099
title: Materials Data on Rb2LiGdCl6 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: 10.17188/1738100
title: Materials Data on Li2CoOF3 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: 10.17188/1738101
title: Materials Data on MgVInS4 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: 10.17188/1738102
title: Materials Data on Li4Mn2OF7 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: 10.17188/1738103
title: Materials Data on Li2MnV(P2O7)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: 10.17188/1738104
title: Materials Data on Cd2Cl4O5 by Materials Project

description: (CdCl2)4(O2)5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules; four trioxidane molecules; and one CdCl2 sheet oriented in the (1, 0, 0) direction. In the CdCl2 sheet, there are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four Cl atoms to form a mixture of distorted corner and edge-sharing CdCl4 tetrahedra. There are a spread of Cd–Cl bond distances ranging from 2.50–2.58 Å. In the second Cd site, Cd is bonded to four Cl atoms to form a mixture of corner and edge-sharing CdCl4 trigonal pyramids. There are a spread of Cd–Cl bond distances ranging from 2.46–2.57 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two Cd atoms. In the second Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to two Cd atoms. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two Cd atoms.
DOI: 10.17188/1738105
title: Materials Data on MgReO3 by Materials Project

description: MgReO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg2+ is bonded to twelve equivalent O2- atoms to form MgO12 cuboctahedra that share corners with twelve equivalent MgO12 cuboctahedra, faces with six equivalent MgO12 cuboctahedra, and faces with eight equivalent ReO6 octahedra. All Mg–O bond lengths are 2.77 Å. Re4+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent MgO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.96 Å. O2- is bonded in a linear geometry to four equivalent Mg2+ and two equivalent Re4+ atoms.
DOI: 10.17188/1738106
title: Materials Data on KMg3(SiO3)4 by Materials Project

description: KMg3(SiO3)4 crystallizes in the trigonal P3_112 space group. The structure is three-dimensional. K is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.68–3.03 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.17 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.17 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one K and two Si atoms. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Mg atoms.
DOI: 10.17188/1738107
title: Materials Data on Co3(OF2)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: 10.17188/1738108
title: Materials Data on Cs2YCuI6 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: 10.17188/1738109
title: Materials Data on YHg2Au by Materials Project

description: YAuHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YAuHg2 ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Hg atoms. Both Y–Hg bond lengths are 3.12 Å. Au is bonded in a linear geometry to two equivalent Hg atoms. Both Au–Hg bond lengths are 2.72 Å. Hg is bonded in a linear geometry to one Y and one Au atom.
DOI: 10.17188/1738110
title: Materials Data on LaMn3Cr4O12 by Materials Project

description: LaCr4Mn3O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share faces with eight equivalent CrO6 octahedra. All La–O bond lengths are 2.68 Å. Cr+3.75+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Cr–O bond lengths are 2.02 Å. Mn2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.95 Å. O2- is bonded in a 3-coordinate geometry to one La3+, two equivalent Cr+3.75+, and one Mn2+ atom.
DOI: 10.17188/1738112
title: Materials Data on Eu2ZnGe3 by Materials Project

description: Eu2ZnGe3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to two equivalent Zn and ten Ge atoms to form a mixture of edge and face-sharing EuZn2Ge10 cuboctahedra. Both Eu–Zn bond lengths are 3.34 Å. There are six shorter (3.30 Å) and four longer (3.32 Å) Eu–Ge bond lengths. In the second Eu site, Eu is bonded to four equivalent Zn and eight Ge atoms to form a mixture of edge and face-sharing EuZn4Ge8 cuboctahedra. All Eu–Zn bond lengths are 3.31 Å. There are four shorter (3.29 Å) and four longer (3.30 Å) Eu–Ge bond lengths. Zn is bonded in a distorted trigonal planar geometry to six Eu and three Ge atoms. There are two shorter (2.42 Å) and one longer (2.44 Å) Zn–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted single-bond geometry to six Eu, one Zn, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å. In the second Ge site, Ge is bonded in a distorted single-bond geometry to six Eu, one Zn, and two Ge atoms. The Ge–Ge bond length is 2.50 Å.
DOI: 10.17188/1738113
title: Materials Data on Tm2Ga3Cu by Materials Project

description: Tm2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Tm–Cu bond lengths are 2.86 Å. There are a spread of Tm–Ga bond distances ranging from 2.95–3.37 Å. In the second Tm site, Tm is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Tm–Cu bond lengths are 3.19 Å. There are six shorter (2.94 Å) and three longer (3.35 Å) Tm–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Tm and four Ga atoms. There are three shorter (2.55 Å) and one longer (2.91 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Tm, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 3.05 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Tm and four Ga atoms. All Ga–Ga bond lengths are 2.60 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Tm, one Cu, and three equivalent Ga atoms.
DOI: 10.17188/1738114
title: Materials Data on Dy2TlHg by Materials Project

description: Dy2HgTl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Dy is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Tl atoms. All Dy–Hg bond lengths are 3.26 Å. All Dy–Tl bond lengths are 3.26 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Dy atoms. Tl is bonded in a body-centered cubic geometry to eight equivalent Dy atoms.
DOI: 10.17188/1738115
title: Materials Data on Sr3Ti3(Ga2O5)4 by Materials Project

description: Sr3Ti3(Ga2O5)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.13 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.52 Å) and four longer (2.76 Å) Sr–O bond lengths. There are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six GaO4 tetrahedra and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.04 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent GaO4 tetrahedra and edges with four equivalent TiO6 octahedra. There are two shorter (2.01 Å) and four longer (2.04 Å) Ti–O bond lengths. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three TiO6 octahedra and corners with three equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and three Ti+3.33+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ti+3.33+ and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two Ti+3.33+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ga3+ atoms. In the sixth O2- site, O2- is bonded to two Sr2+ and two Ga3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Ga2 tetrahedra.
DOI: 10.17188/1738116
title: Materials Data on SrMo2(PO4)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