cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714996
title: Materials Data on Mg2TlCd by Materials Project

description: Mg2CdTl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2CdTl ribbons oriented in the (0, 1, 0) direction. Mg is bonded in a linear geometry to one Cd and one Tl atom. The Mg–Cd bond length is 3.23 Å. The Mg–Tl bond length is 3.28 Å. Cd is bonded in a linear geometry to two equivalent Mg atoms. Tl is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1714997
title: Materials Data on PrSe4O11 by Materials Project

description: PrSe4O11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one PrSe4O11 sheet oriented in the (0, 0, 1) direction. Pr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.75 Å. There are four inequivalent Se+4.50+ sites. In the first Se+4.50+ site, Se+4.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.85 Å. In the second Se+4.50+ site, Se+4.50+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.85 Å. In the third Se+4.50+ site, Se+4.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.88 Å. In the fourth Se+4.50+ site, Se+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.89 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+4.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one Se+4.50+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se+4.50+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one Se+4.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pr4+ and one Se+4.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr4+ and one Se+4.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr4+ and one Se+4.50+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr4+ and two Se+4.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+4.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and one Se+4.50+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Pr4+ and one Se+4.50+ atom.
DOI: 10.17188/1714999
title: Materials Data on VOF3 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: 10.17188/1715000
title: Materials Data on Dy5BiAu2 by Materials Project

description: Dy5Au2Bi crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to four equivalent Au and two equivalent Bi atoms to form corner-sharing DyBi2Au4 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. All Dy–Au bond lengths are 3.16 Å. Both Dy–Bi bond lengths are 3.28 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to three equivalent Au and two equivalent Bi atoms. There are one shorter (3.01 Å) and two longer (3.02 Å) Dy–Au bond lengths. Both Dy–Bi bond lengths are 3.40 Å. Au is bonded in a 8-coordinate geometry to eight Dy atoms. Bi is bonded in a distorted q6 geometry to ten Dy atoms.
DOI: 10.17188/1715001
title: Materials Data on YCr2O2 by Materials Project

description: YCr2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y is bonded in a square co-planar geometry to four equivalent O atoms. All Y–O bond lengths are 2.28 Å. Cr is bonded in a 3-coordinate geometry to three equivalent O atoms. There are one shorter (2.17 Å) and two longer (2.54 Å) Cr–O bond lengths. O is bonded to two equivalent Y and three equivalent Cr atoms to form a mixture of distorted edge and corner-sharing OY2Cr3 trigonal bipyramids.
DOI: 10.17188/1715002
title: Materials Data on Na3MnAsCO7 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: 10.17188/1715003
title: Materials Data on Li2Mn2F7 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: 10.17188/1715004
title: Materials Data on Li5Fe4(P2O7)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: 10.17188/1715005
title: Materials Data on Li3Eu by Materials Project

description: Li3Eu crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to six equivalent Li and four equivalent Eu atoms. There are two shorter (3.02 Å) and four longer (3.21 Å) Li–Li bond lengths. There are two shorter (3.47 Å) and two longer (3.52 Å) Li–Eu bond lengths. Eu is bonded to twelve equivalent Li atoms to form a mixture of corner and face-sharing EuLi12 cuboctahedra.
DOI: 10.17188/1715006
title: Materials Data on YVO2 by Materials Project

description: YVO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y is bonded to six equivalent O atoms to form edge-sharing YO6 octahedra. There are four shorter (2.34 Å) and two longer (2.35 Å) Y–O bond lengths. V is bonded in a square co-planar geometry to four equivalent O atoms. All V–O bond lengths are 2.20 Å. O is bonded to three equivalent Y and two equivalent V atoms to form a mixture of distorted edge and corner-sharing OY3V2 trigonal bipyramids.
DOI: 10.17188/1715007
title: Materials Data on AmN 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: 10.17188/1715008
title: Materials Data on V2O3F 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: 10.17188/1715009
title: Materials Data on Ba2Ge5Ir4 by Materials Project

description: Ba2Ir4Ge5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba is bonded in a 4-coordinate geometry to two equivalent Ba, eight Ir, and ten Ge atoms. Both Ba–Ba bond lengths are 3.61 Å. There are a spread of Ba–Ir bond distances ranging from 3.51–3.99 Å. There are a spread of Ba–Ge bond distances ranging from 3.40–3.74 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 5-coordinate geometry to four equivalent Ba and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.43–2.63 Å. In the second Ir site, Ir is bonded in a 5-coordinate geometry to four equivalent Ba and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.39–2.67 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ba and four Ir atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to four equivalent Ba and four Ir atoms. In the third Ge site, Ge is bonded in a 12-coordinate geometry to four equivalent Ba and four Ir atoms.
DOI: 10.17188/1715011
title: Materials Data on Li2AlAu by Materials Project

description: Li2AuAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2AuAl ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Au and one Al atom. The Li–Au bond length is 2.49 Å. The Li–Al bond length is 2.82 Å. Au is bonded in a linear geometry to two equivalent Li atoms. Al is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1715012
title: Materials Data on K2DyAgCl6 by Materials Project

description: K2DyAgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent DyCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All K–Cl bond lengths are 3.79 Å. Dy3+ is bonded to six equivalent Cl1- atoms to form DyCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–Cl bond lengths are 2.63 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent DyCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.73 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Dy3+, and one Ag1+ atom.
DOI: 10.17188/1715013
title: Materials Data on LiFe2(BO3)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: 10.17188/1715016
title: Materials Data on Sm(GePt)2 by Materials Project

description: Sm(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm is bonded in a 7-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.26–3.44 Å. There are a spread of Sm–Ge bond distances ranging from 3.23–3.40 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Sm and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.45–2.52 Å. In the second Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm and five Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Pt atoms.
DOI: 10.17188/1715017
title: Materials Data on Ba8Mn8O23 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: 10.17188/1715018
title: Materials Data on Li4V2C4SO16 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: 10.17188/1715019
title: Materials Data on Fe2O5 by Materials Project

description: Fe2O5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.80–1.92 Å. In the second Fe site, Fe is bonded to six O atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Fe–O bond distances ranging from 1.91–2.06 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Fe atoms. In the second O site, O is bonded in a trigonal planar geometry to three Fe atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Fe atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Fe atoms.
DOI: 10.17188/1715020
title: Materials Data on V9GaGe2 by Materials Project

description: V9GaGe2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.33 Å) and one longer (2.37 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.67 Å. In the second V site, V is bonded in a 6-coordinate geometry to two V, two equivalent Ga, and two equivalent Ge atoms. The V–V bond length is 2.33 Å. Both V–Ga bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.67 Å. In the third V site, V is bonded in a 6-coordinate geometry to two V and four Ge atoms. The V–V bond length is 2.39 Å. There are two shorter (2.66 Å) and two longer (2.67 Å) V–Ge bond lengths. In the fourth V site, V is bonded in a 6-coordinate geometry to two equivalent V, one Ga, and three Ge atoms. There are one shorter (2.34 Å) and one longer (2.46 Å) V–V bond lengths. The V–Ga bond length is 2.67 Å. There are one shorter (2.64 Å) and two longer (2.66 Å) V–Ge bond lengths. In the fifth V site, V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two equivalent Ge atoms. There are one shorter (2.32 Å) and one longer (2.48 Å) V–V bond lengths. Both V–Ga bond lengths are 2.66 Å. Both V–Ge bond lengths are 2.66 Å. In the sixth V site, V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Ga, and two Ge atoms. There are one shorter (2.34 Å) and one longer (2.44 Å) V–V bond lengths. Both V–Ga bond lengths are 2.67 Å. There are one shorter (2.65 Å) and one longer (2.66 Å) V–Ge bond lengths. In the seventh V site, V is bonded in a 6-coordinate geometry to two equivalent V and four Ge atoms. There are one shorter (2.32 Å) and one longer (2.46 Å) V–V bond lengths. There are two shorter (2.65 Å) and two longer (2.67 Å) V–Ge bond lengths. Ga is bonded to twelve V atoms to form GaV12 cuboctahedra that share an edgeedge with one GeV12 cuboctahedra, edges with five equivalent GaV12 cuboctahedra, and faces with eight GeV12 cuboctahedra. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share edges with two equivalent GaV12 cuboctahedra, edges with four equivalent GeV12 cuboctahedra, and faces with eight equivalent GeV12 cuboctahedra. In the second Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share edges with six GeV12 cuboctahedra, faces with four equivalent GaV12 cuboctahedra, and faces with four equivalent GeV12 cuboctahedra. In the third Ge site, Ge is bonded to twelve V atoms to form GeV12 cuboctahedra that share edges with six GeV12 cuboctahedra and faces with eight equivalent GaV12 cuboctahedra.
DOI: 10.17188/1715021
title: Materials Data on Li10FeCo9O20 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: 10.17188/1715022
title: Materials Data on Ti3Ni3O 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: 10.17188/1715023
title: Materials Data on Li4Nb2V3Sn3O16 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: 10.17188/1715025
title: Materials Data on Tb11Ge10 by Materials Project

description: Tb11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.89–3.37 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.81–3.48 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.23 Å) and four longer (3.28 Å) Tb–Ge bond lengths. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.93–3.12 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to eight Tb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Tb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Tb atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Tb and one Ge atom. The Ge–Ge bond length is 2.58 Å.
DOI: 10.17188/1715026
title: Materials Data on Nb4Co3Si7 by Materials Project

description: Nb4Co3Si7 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are three inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to seven Si+1.71- atoms to form distorted NbSi7 pentagonal bipyramids that share corners with eight NbSi7 pentagonal bipyramids, edges with three equivalent NbSi7 pentagonal bipyramids, and faces with six NbSi9 pentagonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.54–2.85 Å. In the second Nb2+ site, Nb2+ is bonded to nine Si+1.71- atoms to form distorted NbSi9 pentagonal bipyramids that share corners with six NbSi7 pentagonal bipyramids, edges with three NbSi9 pentagonal bipyramids, and faces with eight NbSi7 pentagonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.67–3.04 Å. In the third Nb2+ site, Nb2+ is bonded to seven Si+1.71- atoms to form distorted NbSi7 pentagonal bipyramids that share corners with eight NbSi7 pentagonal bipyramids, edges with two NbSi9 pentagonal bipyramids, and faces with six NbSi7 pentagonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.60–2.90 Å. There are three inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.31–2.73 Å. In the second Co+1.33+ site, Co+1.33+ is bonded in a 4-coordinate geometry to six Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.23–2.85 Å. In the third Co+1.33+ site, Co+1.33+ is bonded in a 6-coordinate geometry to eight Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.98 Å. There are six inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to eight Nb2+ and two equivalent Si+1.71- atoms. There are one shorter (2.44 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si+1.71- site, Si+1.71- is bonded in a 12-coordinate geometry to four Nb2+, two equivalent Co+1.33+, and six Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.88 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 12-coordinate geometry to six Co+1.33+ and six Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.60 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 11-coordinate geometry to five Nb2+ and four Co+1.33+ atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Nb2+, two equivalent Co+1.33+, and two equivalent Si+1.71- atoms. In the sixth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to four Nb2+, three Co+1.33+, and two Si+1.71- atoms.
DOI: 10.17188/1715027
title: Materials Data on MnZn2WO6 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: 10.17188/1715028
title: Materials Data on ThUSe2 by Materials Project

description: UThSe2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to six Se atoms to form USe6 octahedra that share corners with six equivalent USe6 octahedra, edges with four equivalent USe6 octahedra, and edges with eight equivalent ThSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–Se bond lengths are 2.93 Å. Th is bonded to six Se atoms to form ThSe6 octahedra that share corners with six equivalent ThSe6 octahedra, edges with four equivalent ThSe6 octahedra, and edges with eight equivalent USe6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Th–Se bond lengths are 2.93 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent U and four equivalent Th atoms to form a mixture of corner and edge-sharing SeTh4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se site, Se is bonded to four equivalent U and two equivalent Th atoms to form SeTh2U4 octahedra that share corners with six equivalent SeTh2U4 octahedra and edges with twelve SeTh4U2 octahedra. The corner-sharing octahedral tilt angles are 0°.