cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676247
title: Materials Data on DyInCu by Materials Project

description: DyCuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to five Cu and six equivalent In atoms. There are four shorter (2.99 Å) and one longer (3.08 Å) Dy–Cu bond lengths. There are two shorter (3.19 Å) and four longer (3.33 Å) Dy–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent In atoms. All Cu–In bond lengths are 2.73 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Dy and three equivalent In atoms. All Cu–In bond lengths are 2.85 Å. In is bonded in a 10-coordinate geometry to six equivalent Dy and four Cu atoms.
DOI: 10.17188/1676248
title: Materials Data on CoOF 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: 10.17188/1676249
title: Materials Data on Li2B3O4F3 by Materials Project

description: Li2B3O4F3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two O2- and two F1- atoms to form LiO2F2 tetrahedra that share corners with four BO3F tetrahedra. There is one shorter (1.96 Å) and one longer (1.99 Å) Li–O bond length. Both Li–F bond lengths are 1.91 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and two F1- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. There are one shorter (1.86 Å) and one longer (2.58 Å) Li–F bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to three O2- and one F1- atom to form BO3F tetrahedra that share a cornercorner with one LiO2F2 tetrahedra and a cornercorner with one BO2F2 tetrahedra. All B–O bond lengths are 1.46 Å. The B–F bond length is 1.46 Å. In the second B3+ site, B3+ is bonded to two O2- and two F1- atoms to form BO2F2 tetrahedra that share a cornercorner with one BO3F tetrahedra and corners with three equivalent LiO2F2 tetrahedra. There is one shorter (1.44 Å) and one longer (1.46 Å) B–O bond length. There is one shorter (1.45 Å) and one longer (1.46 Å) B–F bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and two B3+ atoms to form distorted corner-sharing OLi2B2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one B3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one B3+ atom.
DOI: 10.17188/1676250
title: Materials Data on Pr3RhBr3 by Materials Project

description: Pr3RhBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent Rh and four equivalent Br atoms to form a mixture of corner and edge-sharing PrRh2Br4 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. Both Pr–Rh bond lengths are 2.86 Å. There are two shorter (3.13 Å) and two longer (3.24 Å) Pr–Br bond lengths. Rh is bonded to six equivalent Pr atoms to form edge-sharing RhPr6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.
DOI: 10.17188/1676251
title: Materials Data on MnZnP2O7 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: 10.17188/1676252
title: Materials Data on Sr2DyCu2(BiO4)2 by Materials Project

description: Sr2DyCu2(BiO4)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are one shorter (2.66 Å) and eight longer (2.75 Å) Sr–O bond lengths. Dy3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Dy–O bond lengths are 2.41 Å. Cu+1.50+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one BiO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.90 Å) and one longer (2.49 Å) Cu–O bond lengths. Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, a cornercorner with one CuO5 square pyramid, and edges with eight equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–O bond distances ranging from 2.12–2.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Dy3+, and two equivalent Cu+1.50+ atoms to form distorted OSr2Dy2Cu2 octahedra that share corners with fourteen OSrBi5 octahedra, edges with three equivalent OSr2Dy2Cu2 octahedra, and faces with six OSr4CuBi octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the second O2- site, O2- is bonded to one Sr2+ and five equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. In the third O2- site, O2- is bonded to four equivalent Sr2+, one Cu+1.50+, and one Bi3+ atom to form distorted OSr4CuBi octahedra that share corners with thirteen OSrBi5 octahedra, edges with eight OSrBi5 octahedra, and faces with four equivalent OSr2Dy2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°.
DOI: 10.17188/1676253
title: Materials Data on ErAl by Materials Project

description: ErAl crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 2-coordinate geometry to eight Al atoms. There are a spread of Er–Al bond distances ranging from 3.06–3.37 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to eight Al atoms. There are a spread of Er–Al bond distances ranging from 3.03–3.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to eight Er and four Al atoms to form a mixture of distorted edge, corner, and face-sharing AlEr8Al4 cuboctahedra. There are two shorter (2.73 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to eight Er and two equivalent Al atoms.
DOI: 10.17188/1676254
title: Materials Data on KMo5O13 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: 10.17188/1676255
title: Materials Data on YbTlBr3 by Materials Project

description: YbTlBr3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Yb2+ is bonded to six Br1- atoms to form a mixture of edge and corner-sharing YbBr6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are two shorter (2.89 Å) and four longer (2.90 Å) Yb–Br bond lengths. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.31–3.66 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Yb2+ and three equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Yb2+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1676256
title: Materials Data on Li2InPb by Materials Project

description: Li2InPb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Pb atoms to form distorted corner-sharing LiPb4 tetrahedra. All Li–Pb bond lengths are 3.12 Å. In the second Li site, Li is bonded to four equivalent In atoms to form distorted corner-sharing LiIn4 tetrahedra. All Li–In bond lengths are 3.12 Å. In is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Pb atoms. All In–Pb bond lengths are 3.12 Å. Pb is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent In atoms.
DOI: 10.17188/1676257
title: Materials Data on Lu4Ge6Os7 by Materials Project

description: Lu4Os7Ge6 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Lu is bonded to six equivalent Os and six equivalent Ge atoms to form LuGe6Os6 cuboctahedra that share corners with twelve equivalent LuGe6Os6 cuboctahedra, faces with six equivalent LuGe6Os6 cuboctahedra, and faces with two equivalent OsGe6 octahedra. All Lu–Os bond lengths are 2.94 Å. All Lu–Ge bond lengths are 2.98 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded to six equivalent Ge atoms to form OsGe6 octahedra that share faces with eight equivalent LuGe6Os6 cuboctahedra. All Os–Ge bond lengths are 2.58 Å. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Lu and four equivalent Ge atoms. All Os–Ge bond lengths are 2.61 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Lu and five Os atoms.
DOI: 10.17188/1676258
title: Materials Data on Sm(CrFe5)2 by Materials Project

description: Sm(CrFe5)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to two equivalent Cr and eighteen Fe atoms. Both Sm–Cr bond lengths are 3.13 Å. There are a spread of Sm–Fe bond distances ranging from 3.03–3.21 Å. Cr is bonded in a 9-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.24 Å. There are a spread of Cr–Fe bond distances ranging from 2.55–2.85 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, two equivalent Cr, and eight Fe atoms to form a mixture of corner, edge, and face-sharing FeSm2Cr2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.59 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Cr, and eight Fe atoms. There are two shorter (2.59 Å) and two longer (2.75 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Cr, and eight Fe atoms. Both Fe–Fe bond lengths are 2.57 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, four equivalent Cr, and nine Fe atoms. The Fe–Fe bond length is 2.36 Å.
DOI: 10.17188/1676259
title: Materials Data on Mn12O5F19 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: 10.17188/1676260
title: Materials Data on GdCoSi by Materials Project

description: GdCoSi is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 5-coordinate geometry to five equivalent Si4- atoms. There are four shorter (2.95 Å) and one longer (3.40 Å) Gd–Si bond lengths. Co1+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing CoSi4 tetrahedra. All Co–Si bond lengths are 2.34 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Gd3+ and four equivalent Co1+ atoms.
DOI: 10.17188/1676261
title: Materials Data on Zr2Cu3(O8F7)2 by Materials Project

description: (ZrCuO3F7)2CuO10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two CuO10 clusters and one ZrCuO3F7 framework. In each CuO10 cluster, Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.08 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.21 Å. In the second O site, O is bonded in a single-bond geometry to one Cu atom. In the third O site, O is bonded in a distorted single-bond geometry to one Cu and one O atom. The O–O bond length is 1.82 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cu atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the ZrCuO3F7 framework, Zr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Zr–F bond distances ranging from 2.06–2.30 Å. Cu is bonded in a 3-coordinate geometry to three O and three F atoms. There are a spread of Cu–O bond distances ranging from 1.72–2.59 Å. There are a spread of Cu–F bond distances ranging from 1.87–2.43 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one O atom. There are seven inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a water-like geometry to one Zr and one Cu atom. In the third F site, F is bonded in a single-bond geometry to one Zr atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the fifth F site, F is bonded in a linear geometry to one Zr and one Cu atom. In the sixth F site, F is bonded in a distorted water-like geometry to one Zr and one Cu atom. In the seventh F site, F is bonded in a single-bond geometry to one Zr atom.
DOI: 10.17188/1676262
title: Materials Data on Na3Au by Materials Project

description: Na3Au crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded in a distorted see-saw-like geometry to four equivalent Au atoms. There are two shorter (3.24 Å) and two longer (3.34 Å) Na–Au bond lengths. Au is bonded to twelve equivalent Na atoms to form a mixture of corner and face-sharing AuNa12 cuboctahedra.
DOI: 10.17188/1676263
title: Materials Data on CuPb3 by Materials Project

description: CuPb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cu is bonded to twelve Pb atoms to form CuPb12 cuboctahedra that share corners with four equivalent CuPb12 cuboctahedra, corners with eight equivalent PbCu4Pb8 cuboctahedra, edges with eight equivalent CuPb12 cuboctahedra, edges with sixteen equivalent PbCu4Pb8 cuboctahedra, faces with four equivalent CuPb12 cuboctahedra, and faces with fourteen PbCu4Pb8 cuboctahedra. There are eight shorter (3.33 Å) and four longer (3.40 Å) Cu–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent Cu and eight Pb atoms to form distorted PbCu4Pb8 cuboctahedra that share corners with twelve equivalent PbCu4Pb8 cuboctahedra, edges with eight equivalent CuPb12 cuboctahedra, edges with sixteen PbCu4Pb8 cuboctahedra, faces with four equivalent CuPb12 cuboctahedra, and faces with fourteen PbCu4Pb8 cuboctahedra. There are four shorter (3.33 Å) and four longer (3.40 Å) Pb–Pb bond lengths. In the second Pb site, Pb is bonded to four equivalent Cu and eight equivalent Pb atoms to form PbCu4Pb8 cuboctahedra that share corners with four equivalent PbCu4Pb8 cuboctahedra, corners with eight equivalent CuPb12 cuboctahedra, edges with twenty-four PbCu4Pb8 cuboctahedra, faces with six equivalent CuPb12 cuboctahedra, and faces with twelve PbCu4Pb8 cuboctahedra.
DOI: 10.17188/1676264
title: Materials Data on ZrZn3N4 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: 10.17188/1676265
title: Materials Data on Li4V(CO3)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: 10.17188/1676266
title: Materials Data on GaN 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: 10.17188/1676267
title: Materials Data on SrLaCuS3 by Materials Project

description: SrLaCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share corners with four equivalent LaS7 pentagonal bipyramids, corners with three equivalent CuS4 tetrahedra, edges with two equivalent SrS7 pentagonal bipyramids, edges with six equivalent LaS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, and faces with two equivalent SrS7 pentagonal bipyramids. There are a spread of Sr–S bond distances ranging from 3.04–3.17 Å. La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with two equivalent LaS7 pentagonal bipyramids, corners with four equivalent SrS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, edges with four equivalent LaS7 pentagonal bipyramids, edges with six equivalent SrS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. There are a spread of La–S bond distances ranging from 2.90–3.06 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one LaS7 pentagonal bipyramid, corners with three equivalent SrS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with three equivalent SrS7 pentagonal bipyramids, and edges with four equivalent LaS7 pentagonal bipyramids. There are a spread of Cu–S bond distances ranging from 2.33–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu1+ atoms. In the second S2- site, S2- is bonded to three equivalent Sr2+, two equivalent La3+, and one Cu1+ atom to form distorted edge-sharing SSr3La2Cu octahedra. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three equivalent La3+, and one Cu1+ atom.
DOI: 10.17188/1676268
title: Materials Data on Li5(CoO2)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: 10.17188/1676270
title: Materials Data on MgTi2 by Materials Project

description: MgTi2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Ti atoms to form MgMg3Ti9 cuboctahedra that share corners with four equivalent TiMg4Ti8 cuboctahedra, corners with five equivalent MgMg3Ti9 cuboctahedra, edges with two equivalent TiMg4Ti8 cuboctahedra, edges with eight equivalent MgMg3Ti9 cuboctahedra, faces with four equivalent TiMg4Ti8 cuboctahedra, and faces with five equivalent MgMg3Ti9 cuboctahedra. There are one shorter (2.85 Å) and two longer (2.94 Å) Mg–Mg bond lengths. There are a spread of Mg–Ti bond distances ranging from 2.97–3.14 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to four equivalent Mg and eight Ti atoms to form TiMg4Ti8 cuboctahedra that share corners with eight equivalent MgMg3Ti9 cuboctahedra, edges with four equivalent MgMg3Ti9 cuboctahedra, edges with six equivalent TiMg4Ti8 cuboctahedra, faces with two equivalent TiMg4Ti8 cuboctahedra, and faces with eight equivalent MgMg3Ti9 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.84–2.94 Å. In the second Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Mg and eight Ti atoms. There are a spread of Ti–Ti bond distances ranging from 2.79–3.34 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to six equivalent Mg and six Ti atoms. There are one shorter (2.79 Å) and one longer (3.34 Å) Ti–Ti bond lengths. In the fourth Ti site, Ti is bonded in a 12-coordinate geometry to four equivalent Mg and eight Ti atoms. There are a spread of Ti–Mg bond distances ranging from 2.97–3.10 Å. Both Ti–Ti bond lengths are 2.93 Å.
DOI: 10.17188/1676271
title: Materials Data on Rb3Ca2Cl7 by Materials Project

description: Rb3Ca2Cl7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.25–3.84 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, faces with four equivalent RbCl12 cuboctahedra, and faces with eight equivalent CaCl6 octahedra. There are eight shorter (3.78 Å) and four longer (3.82 Å) Rb–Cl bond lengths. Ca2+ is bonded to six Cl1- atoms to form CaCl6 octahedra that share corners with five equivalent CaCl6 octahedra and faces with four equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are five shorter (2.70 Å) and one longer (2.73 Å) Ca–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to four Rb1+ and two equivalent Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five equivalent Rb1+ and one Ca2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Ca2+ atoms.