cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1743895
title: Materials Data on Eu2As7Pd12 by Materials Project

description: Eu2Pd12As7 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 12-coordinate geometry to twelve Pd and six equivalent As atoms. There are a spread of Eu–Pd bond distances ranging from 3.36–3.62 Å. There are three shorter (3.21 Å) and three longer (3.22 Å) Eu–As bond lengths. In the second Eu site, Eu is bonded in a 12-coordinate geometry to twelve Pd and six equivalent As atoms. There are a spread of Eu–Pd bond distances ranging from 3.35–3.69 Å. All Eu–As bond lengths are 3.21 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three Eu, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.90–3.09 Å. There are a spread of Pd–As bond distances ranging from 2.52–2.65 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to three Eu, five Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.92–3.05 Å. There are a spread of Pd–As bond distances ranging from 2.52–2.65 Å. In the third Pd site, Pd is bonded in a 4-coordinate geometry to one Eu, seven Pd, and four As atoms. There are a spread of Pd–Pd bond distances ranging from 2.95–3.17 Å. There are a spread of Pd–As bond distances ranging from 2.49–2.76 Å. In the fourth Pd site, Pd is bonded in a 4-coordinate geometry to one Eu, seven Pd, and four As atoms. There are a spread of Pd–As bond distances ranging from 2.52–2.79 Å. There are three inequivalent As sites. In the first As site, As is bonded in an octahedral geometry to six Pd atoms. In the second As site, As is bonded in a 9-coordinate geometry to two equivalent Eu and seven Pd atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Eu and seven Pd atoms.
DOI: 10.17188/1743896
title: Materials Data on Si13Rh20 by Materials Project

description: Rh20Si13 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to six equivalent Si atoms. All Rh–Si bond lengths are 2.55 Å. In the second Rh site, Rh is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing RhSi4 tetrahedra. There are a spread of Rh–Si bond distances ranging from 2.41–2.48 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.43–2.53 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.43–2.52 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to seven Rh atoms. In the second Si site, Si is bonded in a 6-coordinate geometry to six equivalent Rh atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to eight Rh atoms.
DOI: 10.17188/1743897
title: Materials Data on LiFe8(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: 10.17188/1743898
title: Materials Data on Li6CrN4 by Materials Project

description: Li6CrN4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with four equivalent CrN4 tetrahedra, corners with eight equivalent LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are two shorter (2.01 Å) and two longer (2.25 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form distorted LiN4 tetrahedra that share corners with two equivalent CrN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one CrN4 tetrahedra, and edges with four LiN4 tetrahedra. There are two shorter (2.07 Å) and two longer (2.09 Å) Li–N bond lengths. Cr6+ is bonded to four equivalent N3- atoms to form CrN4 tetrahedra that share corners with sixteen LiN4 tetrahedra and edges with four equivalent LiN4 tetrahedra. All Cr–N bond lengths are 1.77 Å. N3- is bonded in a 7-coordinate geometry to six Li1+ and one Cr6+ atom.
DOI: 10.17188/1743899
title: Materials Data on K2W2O5 by Materials Project

description: K2W2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.04–2.99 Å. In the second K1+ site, K1+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.04–2.99 Å. In the third K1+ site, K1+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 1.90–3.10 Å. In the fourth K1+ site, K1+ is bonded in a distorted single-bond geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 1.90–3.10 Å. There are four inequivalent W4+ sites. In the first W4+ site, W4+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.08 Å) W–O bond lengths. In the second W4+ site, W4+ is bonded in a square co-planar geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 2.01–2.78 Å. In the third W4+ site, W4+ is bonded in a distorted L-shaped geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 2.03–2.79 Å. In the fourth W4+ site, W4+ is bonded in a distorted L-shaped geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 2.03–2.79 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two W4+ and two O2- atoms. There are one shorter (2.02 Å) and one longer (2.17 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two K1+ and two W4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two K1+ and two W4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two W4+ and two O2- atoms. There are one shorter (2.02 Å) and one longer (2.17 Å) O–O bond lengths. In the fifth O2- site, O2- is bonded in a 8-coordinate geometry to four K1+, two W4+, and two O2- atoms. The O–O bond length is 1.93 Å. In the sixth O2- site, O2- is bonded in a 8-coordinate geometry to four K1+, two W4+, and two O2- atoms. The O–O bond length is 1.93 Å. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two W4+, and one O2- atom. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four K1+, two W4+, and one O2- atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two W4+ and two O2- atoms. In the tenth O2- site, O2- is bonded in a square co-planar geometry to two K1+ and two W4+ atoms.
DOI: 10.17188/1743900
title: Materials Data on CaMn3O6 by Materials Project

description: CaMn3O6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.55 Å. There are three inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with six MnO6 octahedra and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Mn–O bond distances ranging from 1.95–2.09 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent MnO5 square pyramids and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.23 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+ and three Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Mn+3.33+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Ca2+ and three Mn+3.33+ atoms to form distorted OCa2Mn3 square pyramids that share corners with two equivalent OCaMn3 tetrahedra, edges with two equivalent OCa2Mn3 square pyramids, and edges with two equivalent OCaMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+ and three Mn+3.33+ atoms to form distorted OCaMn3 tetrahedra that share corners with two equivalent OCa2Mn3 square pyramids, corners with two equivalent OCaMn3 tetrahedra, and edges with two equivalent OCa2Mn3 square pyramids.
DOI: 10.17188/1743902
title: Materials Data on Y2US3O2 by Materials Project

description: UY2S3O2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All U–S bond lengths are 3.02 Å. All U–O bond lengths are 2.25 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Y–S bond distances ranging from 2.71–2.77 Å. In the second Y3+ site, Y3+ is bonded in a 4-coordinate geometry to four equivalent S2- and four equivalent O2- atoms. All Y–S bond lengths are 2.96 Å. All Y–O bond lengths are 2.36 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four equivalent U4+ and one Y3+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to five Y3+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four equivalent Y3+ atoms. O2- is bonded to two equivalent U4+ and two equivalent Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra.
DOI: 10.17188/1743904
title: Materials Data on Sr5NiN4 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: 10.17188/1743905
title: Materials Data on LaAlAu by Materials Project

description: LaAuAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to six equivalent Au and six equivalent Al atoms. There are a spread of La–Au bond distances ranging from 3.16–3.55 Å. There are a spread of La–Al bond distances ranging from 3.24–3.54 Å. Au is bonded in a 10-coordinate geometry to six equivalent La and four equivalent Al atoms. There are a spread of Au–Al bond distances ranging from 2.71–2.82 Å. Al is bonded in a 4-coordinate geometry to six equivalent La and four equivalent Au atoms.
DOI: 10.17188/1743906
title: Materials Data on LiTiP2O7 by Materials Project

description: LiTiP2O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.45 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.15 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Ti3+, and one P5+ atom.
DOI: 10.17188/1743907
title: Materials Data on NaScP2O7 by Materials Project

description: NaScP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–3.02 Å. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–49°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Sc3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sc3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Na1+, one Sc3+, and one P5+ atom.
DOI: 10.17188/1743908
title: Materials Data on AsC3S3NF10 by Materials Project

description: CAsNS3F6(CF2)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight difluoromethane molecules and two CAsNS3F6 ribbons oriented in the (0, 1, 0) direction. In each CAsNS3F6 ribbon, C4+ is bonded in a distorted single-bond geometry to one N1- and one S2- atom. The C–N bond length is 1.29 Å. The C–S bond length is 1.75 Å. As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.82 Å. N1- is bonded in a distorted bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.60 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one N1- and one S2- atom. The S–S bond length is 2.12 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two S2- and three F1- atoms. The S–S bond length is 2.04 Å. There are a spread of S–F bond distances ranging from 2.68–3.28 Å. In the third S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one S2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As5+ and one S2- atom.
DOI: 10.17188/1743909
title: Materials Data on Sb5O14 by Materials Project

description: (Sb5O13)2O2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two water molecules and one Sb5O13 framework. In the Sb5O13 framework, there are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–46°. There are a spread of Sb–O bond distances ranging from 1.93–2.18 Å. In the second Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.11 Å. In the third Sb site, Sb is bonded to six O atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.08 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three Sb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Sb atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Sb atoms.
DOI: 10.17188/1743910
title: Materials Data on LiFe3OF5 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: 10.17188/1743911
title: Materials Data on RbLiWO5 by Materials Project

description: RbLiWO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.31 Å. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent WO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. W is bonded to four O atoms to form WO4 tetrahedra that share corners with three equivalent LiO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.79–1.85 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Rb and one W atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Li, and one W atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Li atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one Li, and one W atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two equivalent Rb, one Li, and one W atom.
DOI: 10.17188/1743912
title: Materials Data on MgTiCrS4 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: 10.17188/1743914
title: Materials Data on Ho2InOs by Materials Project

description: Ho2OsIn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to four equivalent Os and four equivalent In atoms. All Ho–Os bond lengths are 3.07 Å. All Ho–In bond lengths are 3.07 Å. Os is bonded in a body-centered cubic geometry to eight equivalent Ho atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.
DOI: 10.17188/1743915
title: Materials Data on LiBO4 by Materials Project

description: LiBO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four equivalent BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.45 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one B atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one B atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one B atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one B atom.
DOI: 10.17188/1743916
title: Materials Data on RbV3Cd3O11 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: 10.17188/1743917
title: Materials Data on Na7Mn10O24 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