cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1709878
title: Materials Data on K2NaTeO12 by Materials Project

description: K2NaTeO12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 3-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.83–3.28 Å. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.64–3.01 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.71 Å. Te is bonded to six O atoms to form distorted edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.82–2.22 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to two K, one Na, and one O atom. The O–O bond length is 1.36 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two equivalent O atoms. Both O–O bond lengths are 1.41 Å. In the third O site, O is bonded to two equivalent K and two equivalent Te atoms to form edge-sharing OK2Te2 tetrahedra. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Te and one O atom. In the fifth O site, O is bonded in a single-bond geometry to one Te atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and one Te atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one Na atom. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to one K and two equivalent O atoms. In the ninth O site, O is bonded in a distorted T-shaped geometry to one K, one Na, and one O atom. The O–O bond length is 1.26 Å.
DOI: 10.17188/1709880
title: Materials Data on Pr2Mg by Materials Project

description: MgPr2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight Pr atoms. There are a spread of Mg–Pr bond distances ranging from 3.36–3.46 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Mg and four equivalent Pr atoms. There are two shorter (3.79 Å) and two longer (3.80 Å) Pr–Pr bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to two equivalent Mg and ten Pr atoms. There are four shorter (3.52 Å) and two longer (3.87 Å) Pr–Pr bond lengths.
DOI: 10.17188/1709881
title: Materials Data on U3Al2Si3 by Materials Project

description: U3Al2Si3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 6-coordinate geometry to four equivalent Al and six Si atoms. All U–Al bond lengths are 3.09 Å. There are a spread of U–Si bond distances ranging from 2.71–2.90 Å. In the second U site, U is bonded in a 8-coordinate geometry to three equivalent Al and five Si atoms. There are one shorter (3.06 Å) and two longer (3.08 Å) U–Al bond lengths. There are three shorter (2.90 Å) and two longer (3.05 Å) U–Si bond lengths. Al is bonded in a 3-coordinate geometry to five U and three equivalent Si atoms. There are two shorter (2.57 Å) and one longer (2.61 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to six U atoms to form corner-sharing SiU6 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. In the second Si site, Si is bonded in a 8-coordinate geometry to five U and three equivalent Al atoms.
DOI: 10.17188/1709882
title: Materials Data on Sn(C4N3)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: 10.17188/1709884
title: Materials Data on Na5OsN4 by Materials Project

description: Na5OsN4 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with two equivalent OsN4 tetrahedra, corners with ten NaN4 tetrahedra, an edgeedge with one OsN4 tetrahedra, and edges with three NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.44–2.55 Å. In the second Na1+ site, Na1+ is bonded to four N3- atoms to form NaN4 tetrahedra that share corners with four equivalent OsN4 tetrahedra, corners with eight equivalent NaN4 tetrahedra, and edges with four equivalent NaN4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.61 Å) Na–N bond lengths. Os7+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with twelve NaN4 tetrahedra and edges with four equivalent NaN4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.85 Å) Os–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Os7+ atom. In the second N3- site, N3- is bonded to five Na1+ and one Os7+ atom to form a mixture of distorted edge and corner-sharing NNa5Os octahedra. The corner-sharing octahedra tilt angles range from 53–68°.
DOI: 10.17188/1709885
title: Materials Data on SrSmCoO4 by Materials Project

description: SrSmCoO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.72 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.71 Å. Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Co–O bond distances ranging from 1.91–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+, four equivalent Sm3+, and one Co3+ atom to form distorted OSrSm4Co octahedra that share corners with seventeen OSr2Sm2Co2 octahedra, edges with eight OSrSm4Co octahedra, and faces with four equivalent OSr2Sm2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Sm3+, and one Co3+ atom to form distorted OSr4SmCo octahedra that share corners with seventeen OSr2Sm2Co2 octahedra, edges with eight OSrSm4Co octahedra, and faces with four equivalent OSr2Sm2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Sm3+, and two equivalent Co3+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Sm2Co2 octahedra. The corner-sharing octahedra tilt angles range from 9–53°.
DOI: 10.17188/1709886
title: Materials Data on PrIClO13 by Materials Project

description: PrO7IO2ClO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four oxygen molecules; four ClO4 clusters; and one PrO7I sheet oriented in the (0, 0, 1) direction. In each ClO4 cluster, there are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms. In the PrO7I sheet, Pr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Pr–O bond distances ranging from 2.25–2.73 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.79 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.05 Å) O–I bond lengths. In the fourth O site, O is bonded in a water-like geometry to one Pr and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Pr and one I atom. The O–I bond length is 1.88 Å. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr and one I atom. The O–I bond length is 1.94 Å. In the seventh O site, O is bonded in a trigonal planar geometry to two equivalent Pr and one I atom. The O–I bond length is 1.93 Å. I is bonded to six O atoms to form edge-sharing IO6 octahedra.
DOI: 10.17188/1709887
title: Materials Data on MoCl4 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: 10.17188/1709888
title: Materials Data on Pu3I by Materials Project

description: Pu3I is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded to four equivalent I atoms to form a mixture of distorted edge and corner-sharing PuI4 cuboctahedra. All Pu–I bond lengths are 3.28 Å. In the second Pu site, Pu is bonded in a square co-planar geometry to four equivalent I atoms. All Pu–I bond lengths are 3.17 Å. I is bonded to twelve Pu atoms to form a mixture of edge, corner, and face-sharing IPu12 cuboctahedra.
DOI: 10.17188/1709889
title: Materials Data on B10H12C3O2 by Materials Project

description: (BH)4B6C3H8O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and two B6C3H8O2 clusters. In each B6C3H8O2 cluster, there are six inequivalent B+0.60+ sites. In the first B+0.60+ site, B+0.60+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.83+ atom. There is one shorter (1.72 Å) and one longer (1.73 Å) B–C bond length. The B–H bond length is 1.19 Å. In the second B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. In the third B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the fourth B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the fifth B+0.60+ site, B+0.60+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.83+ atom. There is one shorter (1.72 Å) and one longer (1.73 Å) B–C bond length. The B–H bond length is 1.19 Å. In the sixth B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted bent 120 degrees geometry to one C4- and two O2- atoms. The C–C bond length is 1.52 Å. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the second C4- site, C4- is bonded in a 1-coordinate geometry to four B+0.60+, one C4-, and one H+0.83+ atom. The C–C bond length is 1.63 Å. The C–H bond length is 1.09 Å. In the third C4- site, C4- is bonded in a 6-coordinate geometry to four B+0.60+ and two C4- atoms. There are six inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B+0.60+ atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B+0.60+ atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B+0.60+ atom. In the fifth H+0.83+ site, H+0.83+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the sixth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B+0.60+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C4- and one H+0.83+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4- and one H+0.83+ atom.
DOI: 10.17188/1709890
title: Materials Data on LiMn5P3O13 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: 10.17188/1709891
title: Materials Data on LiV3O8 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: 10.17188/1709892
title: Materials Data on Mg2IrRh by Materials Project

description: Mg2IrRh is Heusler 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 four equivalent Ir and four equivalent Rh atoms. All Mg–Ir bond lengths are 2.71 Å. All Mg–Rh bond lengths are 2.71 Å. Ir is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. Rh is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1709893
title: Materials Data on CdIO9 by Materials Project

description: CdO9I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CdO9I sheet oriented in the (1, 0, 0) direction. Cd is bonded to eight O atoms to form distorted CdO8 hexagonal bipyramids that share an edgeedge with one CdO8 hexagonal bipyramid and edges with two equivalent IO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.32–2.54 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Cd atoms. In the second O site, O is bonded in a single-bond geometry to one Cd atom. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.88 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cd atom. In the fifth O site, O is bonded in a water-like geometry to one Cd and one I atom. The O–I bond length is 1.93 Å. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cd and one I atom. The O–I bond length is 1.93 Å. In the seventh O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.90 Å. In the eighth O site, O is bonded in a distorted L-shaped geometry to one Cd and one I atom. The O–I bond length is 1.90 Å. In the ninth O site, O is bonded in a water-like geometry to one Cd and one I atom. The O–I bond length is 1.86 Å. I is bonded to six O atoms to form IO6 octahedra that share edges with two equivalent CdO8 hexagonal bipyramids.
DOI: 10.17188/1709894
title: Materials Data on KVP2O7 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: 10.17188/1709895
title: Materials Data on DyLuIn2 by Materials Project

description: LuDyIn2 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 In atoms. All Lu–In bond lengths are 3.23 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Dy–In bond lengths are 3.23 Å. In is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Dy atoms.
DOI: 10.17188/1709896
title: Materials Data on Mo2P2O11 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: 10.17188/1709897
title: Materials Data on Li3Co2NiO6 by Materials Project

description: Li3Co2NiO6 is alpha Po-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent NiO6 octahedra, edges with three equivalent CoO6 octahedra, edges with three equivalent NiO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are three shorter (2.11 Å) and three longer (2.19 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Li–O bond lengths are 2.13 Å. Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There is three shorter (1.98 Å) and three longer (2.00 Å) Co–O bond length. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Ni–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Ni2+ atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.50+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+3.50+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Ni3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.
DOI: 10.17188/1709898
title: Materials Data on FeO 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: 10.17188/1709899
title: Materials Data on Al2Fe3(PO5)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: 10.17188/1709900
title: Materials Data on KCe3 by Materials Project

description: KCe3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. K is bonded to twelve equivalent Ce atoms to form KCe12 cuboctahedra that share corners with twelve equivalent KCe12 cuboctahedra, edges with twenty-four equivalent CeK4Ce8 cuboctahedra, faces with six equivalent KCe12 cuboctahedra, and faces with twelve equivalent CeK4Ce8 cuboctahedra. All K–Ce bond lengths are 3.61 Å. Ce is bonded to four equivalent K and eight equivalent Ce atoms to form CeK4Ce8 cuboctahedra that share corners with twelve equivalent CeK4Ce8 cuboctahedra, edges with eight equivalent KCe12 cuboctahedra, edges with sixteen equivalent CeK4Ce8 cuboctahedra, faces with four equivalent KCe12 cuboctahedra, and faces with fourteen equivalent CeK4Ce8 cuboctahedra. All Ce–Ce bond lengths are 3.61 Å.
DOI: 10.17188/1709901
title: Materials Data on Y2Mg by Materials Project

description: MgY2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to nine Y atoms. There are a spread of Mg–Y bond distances ranging from 3.32–3.63 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to five equivalent Mg and seven Y atoms to form a mixture of distorted edge, face, and corner-sharing YY7Mg5 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.50–3.58 Å. In the second Y site, Y is bonded to four equivalent Mg and eight Y atoms to form a mixture of distorted edge, face, and corner-sharing YY8Mg4 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.43–3.58 Å.
DOI: 10.17188/1709902
title: Materials Data on Li7Mn8(BO3)8 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: 10.17188/1709903
title: Materials Data on CsZnN 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: 10.17188/1709904
title: Materials Data on MgBi5 by Materials Project

description: MgBi5 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mg is bonded to twelve Bi atoms to form a mixture of edge and corner-sharing MgBi12 cuboctahedra. There are a spread of Mg–Bi bond distances ranging from 3.44–3.56 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted bent 150 degrees geometry to two equivalent Mg and four Bi atoms. There are two shorter (3.39 Å) and two longer (3.63 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a distorted bent 150 degrees geometry to two equivalent Mg and four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.40–3.64 Å. In the third Bi site, Bi is bonded in a 12-coordinate geometry to three equivalent Mg and nine Bi atoms. There are one shorter (3.54 Å) and two longer (3.55 Å) Bi–Bi bond lengths. In the fourth Bi site, Bi is bonded in a 12-coordinate geometry to three equivalent Mg and nine Bi atoms. In the fifth Bi site, Bi is bonded in a 12-coordinate geometry to three equivalent Mg and nine Bi atoms.
DOI: 10.17188/1709905
title: Materials Data on MgFeO3 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