cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1721243
title: Materials Data on K5Br4Cl by Materials Project

description: K5Br4Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five equivalent Br1- and one Cl1- atom to form a mixture of edge and corner-sharing KBr5Cl octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of K–Br bond distances ranging from 3.32–3.36 Å. The K–Cl bond length is 3.27 Å. In the second K1+ site, K1+ is bonded to four equivalent Br1- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing KBr4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All K–Br bond lengths are 3.32 Å. Both K–Cl bond lengths are 3.33 Å. Br1- is bonded to six K1+ atoms to form BrK6 octahedra that share a cornercorner with one ClK6 octahedra, corners with five equivalent BrK6 octahedra, edges with three equivalent ClK6 octahedra, and edges with nine equivalent BrK6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Cl1- is bonded to six K1+ atoms to form ClK6 octahedra that share corners with two equivalent ClK6 octahedra, corners with four equivalent BrK6 octahedra, and edges with twelve equivalent BrK6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1721244
title: Materials Data on LiSmIn2 by Materials Project

description: LiSmIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Li–In bond lengths are 3.19 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Sm–In bond lengths are 3.19 Å. In is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sm atoms.
DOI: 10.17188/1721245
title: Materials Data on Li4Mn3Nb(PO4)4 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1721246
title: Materials Data on Sr2Mg by Materials Project

description: Sr2Mg1 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sr2Mg1 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.61 Å) and two longer (3.65 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded in a 4-coordinate geometry to four equivalent Mg atoms. There are two shorter (3.61 Å) and two longer (3.62 Å) Sr–Mg bond lengths. Mg is bonded in a body-centered cubic geometry to eight Sr atoms.
DOI: 10.17188/1721247
title: Materials Data on Sm(Re2Si)2 by Materials Project

description: Sm(Re2Si)2 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to twelve equivalent Re and six equivalent Si atoms. There are four shorter (3.25 Å) and eight longer (3.37 Å) Sm–Re bond lengths. There are four shorter (3.03 Å) and two longer (3.07 Å) Sm–Si bond lengths. Re is bonded to three equivalent Sm, six equivalent Re, and three equivalent Si atoms to form a mixture of distorted corner, edge, and face-sharing ReSm3Re6Si3 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.63–2.83 Å. There are one shorter (2.46 Å) and two longer (2.58 Å) Re–Si bond lengths. Si is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Re atoms.
DOI: 10.17188/1721248
title: Materials Data on Ba3Bi by Materials Project

description: Ba3Bi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded in a distorted see-saw-like geometry to four equivalent Bi atoms. There are two shorter (3.85 Å) and two longer (4.03 Å) Ba–Bi bond lengths. Bi is bonded to twelve equivalent Ba atoms to form a mixture of face and corner-sharing BiBa12 cuboctahedra.
DOI: 10.17188/1721249
title: Materials Data on MgVCu3Se4 by Materials Project

description: MgVCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with four equivalent VSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All Mg–Se bond lengths are 2.59 Å. V3+ is bonded to four equivalent Se2- atoms to form VSe4 tetrahedra that share corners with four equivalent MgSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All V–Se bond lengths are 2.42 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent MgSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent VSe4 tetrahedra. All Cu–Se bond lengths are 2.48 Å. Se2- is bonded in a distorted pentagonal planar geometry to one Mg2+, one V3+, and three equivalent Cu1+ atoms.
DOI: 10.17188/1721250
title: Materials Data on Li5Mn5CoO12 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: 10.17188/1721251
title: Materials Data on NaCu2H3O10 by Materials Project

description: NaCu2H3O10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.40 Å) and two longer (2.90 Å) Na–O bond lengths. Cu is bonded to six O atoms to form edge-sharing CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.30 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a linear geometry to two equivalent O atoms. Both H–O bond lengths are 1.22 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.38 Å. In the second O site, O is bonded in a distorted water-like geometry to two equivalent Cu and two H atoms. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Cu, and one O atom. In the fourth O site, O is bonded in a distorted water-like geometry to one Na and two equivalent Cu atoms.
DOI: 10.17188/1721252
title: Materials Data on Ti24Pb19 by Materials Project

description: Ti24Pb19 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are ten inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to six Pb atoms. There are four shorter (2.90 Å) and two longer (3.08 Å) Ti–Pb bond lengths. In the second Ti site, Ti is bonded in a 12-coordinate geometry to six Pb atoms. There are four shorter (2.88 Å) and two longer (3.09 Å) Ti–Pb bond lengths. In the third Ti site, Ti is bonded in a 12-coordinate geometry to six Pb atoms. There are a spread of Ti–Pb bond distances ranging from 2.88–3.09 Å. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to six Pb atoms. There are four shorter (2.90 Å) and two longer (3.09 Å) Ti–Pb bond lengths. In the fifth Ti site, Ti is bonded in a 12-coordinate geometry to six Pb atoms. There are four shorter (2.88 Å) and two longer (3.09 Å) Ti–Pb bond lengths. In the sixth Ti site, Ti is bonded in a 12-coordinate geometry to six Pb atoms. There are a spread of Ti–Pb bond distances ranging from 2.89–3.10 Å. In the seventh Ti site, Ti is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Ti–Pb bond distances ranging from 2.88–3.01 Å. In the eighth Ti site, Ti is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Ti–Pb bond distances ranging from 2.87–3.00 Å. In the ninth Ti site, Ti is bonded in a 6-coordinate geometry to six Pb atoms. There are a spread of Ti–Pb bond distances ranging from 2.88–2.99 Å. In the tenth Ti site, Ti is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Ti–Pb bond distances ranging from 2.87–3.01 Å. There are nine inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to eight Ti atoms. In the second Pb site, Pb is bonded in a 8-coordinate geometry to eight Ti atoms. In the third Pb site, Pb is bonded in a 6-coordinate geometry to six Ti atoms. In the fourth Pb site, Pb is bonded in an octahedral geometry to six Ti atoms. In the fifth Pb site, Pb is bonded in a 6-coordinate geometry to six Ti atoms. In the sixth Pb site, Pb is bonded in a 9-coordinate geometry to nine Ti atoms. In the seventh Pb site, Pb is bonded in a 9-coordinate geometry to nine Ti atoms. In the eighth Pb site, Pb is bonded in a 8-coordinate geometry to eight Ti atoms. In the ninth Pb site, Pb is bonded in a 8-coordinate geometry to eight Ti atoms.
DOI: 10.17188/1721253
title: Materials Data on K3GaTe2O11 by Materials Project

description: K3GaTe2O11 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 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.11 Å. In the second 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 2.72–3.07 Å. In the third 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 2.80–3.13 Å. Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four TeO6 octahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ga–O bond distances ranging from 1.85–1.87 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent GaO4 tetrahedra and an edgeedge with one TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.03 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent GaO4 tetrahedra and an edgeedge with one TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.92–2.05 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to four K atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Te atoms. In the third O site, O is bonded in a distorted single-bond geometry to two K and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ga and one Te atom. In the fifth O site, O is bonded in a distorted tetrahedral geometry to two K, one Ga, and one Te atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two K and one Te atom. In the seventh O site, O is bonded in a distorted water-like geometry to two K and two equivalent Te atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Ga, and one Te atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three K and one Te atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Ga, and one Te atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three K and one Te atom.
DOI: 10.17188/1721254
title: Materials Data on Mn2FeN2 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: 10.17188/1721255
title: Materials Data on Dy2Ni7 by Materials Project

description: Dy2Ni7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.81–3.10 Å. In the second Dy site, Dy is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Dy–Ni bond distances ranging from 2.85–3.26 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and six Ni atoms. There are four shorter (2.44 Å) and two longer (2.45 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and six Ni atoms. There are three shorter (2.43 Å) and three longer (2.45 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded to six equivalent Dy and six Ni atoms to form NiDy6Ni6 cuboctahedra that share corners with twelve NiDy5Ni7 cuboctahedra, edges with six equivalent NiDy6Ni6 cuboctahedra, and faces with eighteen NiDy5Ni7 cuboctahedra. All Ni–Ni bond lengths are 2.50 Å. In the fourth Ni site, Ni is bonded to four equivalent Dy and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiDy4Ni8 cuboctahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded to four equivalent Dy and eight Ni atoms to form NiDy4Ni8 cuboctahedra that share corners with sixteen NiDy4Ni8 cuboctahedra, edges with ten NiDy5Ni7 cuboctahedra, and faces with ten NiDy4Ni8 cuboctahedra. In the sixth Ni site, Ni is bonded to five Dy and seven Ni atoms to form distorted NiDy5Ni7 cuboctahedra that share corners with seventeen NiDy6Ni6 cuboctahedra, edges with eight NiDy4Ni8 cuboctahedra, and faces with fourteen NiDy6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.46–2.48 Å. In the seventh Ni site, Ni is bonded to five Dy and seven Ni atoms to form distorted NiDy5Ni7 cuboctahedra that share corners with seventeen NiDy6Ni6 cuboctahedra, edges with eight NiDy4Ni8 cuboctahedra, and faces with fourteen NiDy6Ni6 cuboctahedra.
DOI: 10.17188/1721256
title: Materials Data on Li5Nb6NiO18 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: 10.17188/1721257
title: Materials Data on La3Mg2MnS8 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: 10.17188/1721258
title: Materials Data on Cu4Br3Cl by Materials Project

description: Cu4Br3Cl is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form CuBr4Cl2 octahedra that share corners with six CuBr4Cl2 octahedra and edges with twelve CuBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. In the second Cu1+ site, Cu1+ is bonded to five Br1- and one Cl1- atom to form CuBr5Cl octahedra that share corners with six equivalent CuBr5Cl octahedra and edges with twelve CuBr4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.66 Å) and one longer (2.70 Å) Cu–Br bond lengths. The Cu–Cl bond length is 2.62 Å. In the third Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form a mixture of corner and edge-sharing CuBr4Cl2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form CuBr4Cl2 octahedra that share corners with six CuBr4Cl2 octahedra and edges with twelve CuBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Br1- and two equivalent Cl1- atoms to form CuBr4Cl2 octahedra that share corners with six CuBr4Cl2 octahedra and edges with twelve CuBr5Cl octahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.66 Å. Both Cu–Cl bond lengths are 2.66 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to six Cu1+ atoms to form BrCu6 octahedra that share corners with six equivalent BrCu6 octahedra, edges with four ClCu6 octahedra, and edges with eight BrCu6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Br1- site, Br1- is bonded to six Cu1+ atoms to form BrCu6 octahedra that share corners with two equivalent ClCu6 octahedra, corners with four equivalent BrCu6 octahedra, edges with four equivalent ClCu6 octahedra, and edges with eight equivalent BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six Cu1+ atoms to form ClCu6 octahedra that share corners with two equivalent BrCu6 octahedra, corners with four equivalent ClCu6 octahedra, and edges with twelve BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded to six Cu1+ atoms to form ClCu6 octahedra that share corners with two equivalent BrCu6 octahedra, corners with four equivalent ClCu6 octahedra, and edges with twelve BrCu6 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cl–Cu bond lengths are 2.62 Å.
DOI: 10.17188/1721259
title: Materials Data on LiFeF4 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: 10.17188/1721261
title: Materials Data on Li5Cl3O by Materials Project

description: Li5OCl3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. There are four shorter (2.52 Å) and two longer (2.95 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one O2- and three Cl1- atoms. The Li–O bond length is 1.78 Å. There are one shorter (2.40 Å) and two longer (2.91 Å) Li–Cl bond lengths. O2- is bonded in a tetrahedral geometry to four equivalent Li1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Li1+ atoms.
DOI: 10.17188/1721262
title: Materials Data on Fe4Co3(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: 10.17188/1721264
title: Materials Data on LuVO3 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: 10.17188/1721265
title: Materials Data on Nb12ZnSe16 by Materials Project

description: Nb12ZnSe16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.82 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.81 Å. In the third Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.62–2.81 Å. In the fourth Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.81 Å. In the fifth Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.82 Å. In the sixth Nb+2.50+ site, Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted edge, corner, and face-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Nb–Se bond distances ranging from 2.61–2.83 Å. Zn2+ is bonded in a distorted hexagonal planar geometry to six Se2- atoms. There are a spread of Zn–Se bond distances ranging from 3.30–3.32 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.50+ and one Zn2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.50+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.50+ and one Zn2+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nb+2.50+ and one Zn2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Nb+2.50+ atoms. In the seventh Se2- site, Se2- is bonded to six Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the eighth Se2- site, Se2- is bonded to six Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids.