cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745337
title: Materials Data on Sb2XeF13 by Materials Project

description: XeF2Sb2F11 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Sb2F11 clusters and two XeF2 clusters. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sb–F bond distances ranging from 1.90–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sb–F bond distances ranging from 1.90–2.06 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a linear geometry to two Sb atoms. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.03 Å. F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1745339
title: Materials Data on Ce3SbAs2 by Materials Project

description: Ce3SbAs2 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to two equivalent Sb3- and four equivalent As3- atoms to form a mixture of corner and edge-sharing CeSb2As4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Sb bond lengths are 3.06 Å. All Ce–As bond lengths are 3.01 Å. In the second Ce3+ site, Ce3+ is bonded to two equivalent Sb3- and four equivalent As3- atoms to form a mixture of corner and edge-sharing CeSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. Both Ce–Sb bond lengths are 3.15 Å. There are two shorter (2.99 Å) and two longer (3.07 Å) Ce–As bond lengths. Sb3- is bonded to six Ce3+ atoms to form SbCe6 octahedra that share corners with two equivalent SbCe6 octahedra, corners with four equivalent AsCe6 octahedra, edges with two equivalent SbCe6 octahedra, and edges with ten equivalent AsCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. As3- is bonded to six Ce3+ atoms to form AsCe6 octahedra that share corners with two equivalent SbCe6 octahedra, corners with four equivalent AsCe6 octahedra, edges with five equivalent SbCe6 octahedra, and edges with seven equivalent AsCe6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°.
DOI: 10.17188/1745340
title: Materials Data on CsOsC3(ClO)3 by Materials Project

description: CsOsC3(OCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to one O2- and seven Cl1- atoms. The Cs–O bond length is 3.42 Å. There are a spread of Cs–Cl bond distances ranging from 3.49–3.79 Å. Os2- is bonded in an octahedral geometry to three C+3.33+ and three Cl1- atoms. There is two shorter (1.89 Å) and one longer (1.90 Å) Os–C bond length. There are a spread of Os–Cl bond distances ranging from 2.45–2.47 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+3.33+ site, C+3.33+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+3.33+ site, C+3.33+ is bonded in a linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one C+3.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and one Os2- atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent Cs1+ and one Os2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Os2- atom.
DOI: 10.17188/1745341
title: Materials Data on Li6MnCo3(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
DOI: 10.17188/1745342
title: Materials Data on LaPmMg2 by Materials Project

description: Mg2PmLa 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 Pm and four equivalent La atoms. All Mg–Pm bond lengths are 3.38 Å. All Mg–La bond lengths are 3.38 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. La is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1745343
title: Materials Data on Li2Fe3CuO8 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: 10.17188/1745344
title: Materials Data on Na2LiDyCl6 by Materials Project

description: (Na)2LiDyCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight sodium molecules and one LiDyCl6 framework. In the LiDyCl6 framework, Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent DyCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.52 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.61 Å. Cl1- is bonded in a linear geometry to one Li1+ and one Dy3+ atom.
DOI: 10.17188/1745345
title: Materials Data on Rb2NaNdCl6 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: 10.17188/1745346
title: Materials Data on Li3VPCO7 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: 10.17188/1745347
title: Materials Data on AgHgAsO4 by Materials Project

description: AgHgAsO4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.73 Å. Hg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.22–2.73 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.72 Å) and two longer (1.75 Å) As–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, two equivalent Hg2+, and one As5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+, one Hg2+, and one As5+ atom.
DOI: 10.17188/1745348
title: Materials Data on KVCdO4 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: 10.17188/1745349
title: Materials Data on S3N by Materials Project

description: NS3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of twenty-four hydrogen sulfide molecules and eight N2S3 clusters. In each N2S3 cluster, there are two inequivalent N2- sites. In the first N2- site, N2- is bonded in a bent 150 degrees geometry to two S+0.67+ atoms. There is one shorter (1.57 Å) and one longer (1.64 Å) N–S bond length. In the second N2- site, N2- is bonded in a bent 150 degrees geometry to two S+0.67+ atoms. There is one shorter (1.56 Å) and one longer (1.65 Å) N–S bond length. There are three inequivalent S+0.67+ sites. In the first S+0.67+ site, S+0.67+ is bonded in a single-bond geometry to one N2- atom. In the second S+0.67+ site, S+0.67+ is bonded in a bent 120 degrees geometry to two N2- atoms. In the third S+0.67+ site, S+0.67+ is bonded in a single-bond geometry to one N2- atom.
DOI: 10.17188/1745350
title: Materials Data on Sr3TaCoO7 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: 10.17188/1745351
title: Materials Data on Sc4Ge6Ru7 by Materials Project

description: Sc4Ru7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sc is bonded to six equivalent Ru and six equivalent Ge atoms to form ScGe6Ru6 cuboctahedra that share corners with twelve equivalent ScGe6Ru6 cuboctahedra, faces with six equivalent ScGe6Ru6 cuboctahedra, and faces with two equivalent RuGe6 octahedra. All Sc–Ru bond lengths are 2.89 Å. All Sc–Ge bond lengths are 2.93 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six equivalent Ge atoms to form RuGe6 octahedra that share faces with eight equivalent ScGe6Ru6 cuboctahedra. All Ru–Ge bond lengths are 2.52 Å. In the second Ru site, Ru is bonded in a 12-coordinate geometry to four equivalent Sc and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.57 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Sc and five Ru atoms.
DOI: 10.17188/1745352
title: Materials Data on SmMgSe3 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: 10.17188/1745353
title: Materials Data on LaSmTl2 by Materials Project

description: SmLaTl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All Sm–Tl bond lengths are 3.41 Å. La is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. All La–Tl bond lengths are 3.41 Å. Tl is bonded in a body-centered cubic geometry to four equivalent Sm and four equivalent La atoms.
DOI: 10.17188/1745354
title: Materials Data on GeSbTe3 by Materials Project

description: GeSbTe3 is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ge3+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.86 Å) and three longer (3.14 Å) Ge–Te bond lengths. Sb3+ is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (3.04 Å) and three longer (3.12 Å) Sb–Te bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Ge3+ and three equivalent Sb3+ atoms to form edge-sharing TeGe3Sb3 octahedra. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ and three equivalent Te2- atoms. All Te–Te bond lengths are 3.55 Å. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to three equivalent Ge3+ and three equivalent Te2- atoms.
DOI: 10.17188/1745355
title: Materials Data on Na(OsN2)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: 10.17188/1745356
title: Materials Data on K3NaCe(CO5)3 by Materials Project

description: K3NaCe(CO5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.67–3.27 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.73–3.20 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.72–3.25 Å. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.60 Å. Ce is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.56 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded to one Na, two equivalent Ce, and one O atom to form distorted edge-sharing ONaCe2O tetrahedra. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a 5-coordinate geometry to one K, one Na, two equivalent Ce, and one O atom. In the third O site, O is bonded in a 1-coordinate geometry to two K, one Ce, and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K, one Ce, and one C atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Na, and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one K, one Ce, and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to one K, one Ce, and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent K, one Ce, and one C atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one K, one Na, one Ce, and one C atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two K, one Na, and one C atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to three K atoms. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to two K and one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a T-shaped geometry to three K atoms. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to two K and one Na atom.
DOI: 10.17188/1745357
title: Materials Data on HfPOs by Materials Project

description: HfOsP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf4+ is bonded in a 11-coordinate geometry to six equivalent Os1- and five P3- atoms. There are two shorter (2.89 Å) and four longer (3.02 Å) Hf–Os bond lengths. There are one shorter (2.67 Å) and four longer (2.73 Å) Hf–P bond lengths. Os1- is bonded to six equivalent Hf4+, two equivalent Os1-, and four P3- atoms to form a mixture of distorted edge, corner, and face-sharing OsHf6P4Os2 cuboctahedra. Both Os–Os bond lengths are 2.76 Å. There are two shorter (2.46 Å) and two longer (2.50 Å) Os–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Hf4+ and three equivalent Os1- atoms. In the second P3- site, P3- is bonded in a 3-coordinate geometry to three equivalent Hf4+ and six equivalent Os1- atoms.
DOI: 10.17188/1745358
title: Materials Data on TeWO6 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: 10.17188/1745359
title: Materials Data on ZnCrFeO4 by Materials Project

description: ZnCrFeO4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four equivalent FeO6 octahedra. There are two shorter (2.03 Å) and four longer (2.04 Å) Cr–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent CrO6 octahedra. There are four shorter (2.04 Å) and two longer (2.05 Å) Fe–O bond lengths. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six equivalent CrO6 octahedra and corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are two shorter (2.00 Å) and two longer (2.02 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Cr3+, one Fe3+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnCr2Fe trigonal pyramids. In the second O2- site, O2- is bonded to one Cr3+, two equivalent Fe3+, and one Zn2+ atom to form a mixture of distorted corner and edge-sharing OZnCrFe2 trigonal pyramids.
DOI: 10.17188/1745360
title: Materials Data on NaCr3O8 by Materials Project

description: NaCr3O8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are two shorter (2.21 Å) and four longer (2.38 Å) Na–O bond lengths. There are two inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are four shorter (2.03 Å) and two longer (2.07 Å) Cr–O bond lengths. In the second Cr5+ site, Cr5+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Cr–O bond distances ranging from 1.59–1.71 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr5+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Cr5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Cr5+ atoms.
DOI: 10.17188/1745361
title: Materials Data on K2InCl5O by Materials Project

description: K2InOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.20–3.56 Å. In is bonded in a distorted octahedral geometry to one O and five Cl atoms. The In–O bond length is 2.21 Å. There are a spread of In–Cl bond distances ranging from 2.50–2.66 Å. O is bonded in a single-bond geometry to one In atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one In atom. In the second Cl site, Cl is bonded to four equivalent K and one In atom to form a mixture of distorted edge, corner, and face-sharing ClK4In square pyramids. In the third Cl site, Cl is bonded to four equivalent K and one In atom to form a mixture of distorted edge, corner, and face-sharing ClK4In square pyramids. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three equivalent K and one In atom.
DOI: 10.17188/1745362
title: Materials Data on BaHg2Bi by Materials Project

description: BaHg2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BaHg2Bi ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to two equivalent Hg atoms. Both Ba–Hg bond lengths are 3.21 Å. Hg is bonded in a distorted linear geometry to one Ba and one Bi atom. The Hg–Bi bond length is 2.78 Å. Bi is bonded in a linear geometry to two equivalent Hg atoms.