cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1279580
title: Materials Data on Li(MoO2)2 by Materials Project

description: Li(MoO2)2 is Spinel structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are two shorter (2.05 Å) and two longer (2.09 Å) Li–O bond lengths. There are two inequivalent Mo+3.50+ sites. In the first Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.16 Å. In the second Mo+3.50+ site, Mo+3.50+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six MoO6 octahedra. There are four shorter (2.17 Å) and two longer (2.18 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mo+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mo+3.50+ atoms.
DOI: 10.17188/1279581
title: Materials Data on Ba4Sm2Cu2O9 by Materials Project

description: Sm2Ba4Cu2O9 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–2.96 Å. Sm3+ is bonded to seven O2- atoms to form distorted edge-sharing SmO7 hexagonal pyramids. There are a spread of Sm–O bond distances ranging from 2.25–2.50 Å. Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Ba2+, two equivalent Sm3+, and one Cu2+ atom to form distorted OBa3Sm2Cu octahedra that share corners with ten OBa3Sm2Cu octahedra, a cornercorner with one OBa4 trigonal pyramid, edges with three equivalent OBa3Sm2Cu octahedra, an edgeedge with one OBa4 trigonal pyramid, and faces with two equivalent OBa2Sm2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–65°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Sm3+, and one Cu2+ atom. In the third O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sm3+, and two equivalent Cu2+ atoms to form distorted OBa2Sm2Cu2 octahedra that share corners with eight OBa2Sm2Cu2 octahedra, corners with two equivalent OBa4 trigonal pyramids, an edgeedge with one OBa2Sm2Cu2 octahedra, and faces with four equivalent OBa3Sm2Cu octahedra. The corner-sharing octahedra tilt angles range from 6–65°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ atoms to form distorted OBa4 trigonal pyramids that share corners with eight OBa2Sm2Cu2 octahedra and edges with four equivalent OBa3Sm2Cu octahedra. The corner-sharing octahedra tilt angles range from 43–71°.
DOI: 10.17188/1279582
title: Materials Data on PuNi3 by Materials Project

description: PuNi3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Pu–Ni bond distances ranging from 2.91–3.04 Å. In the second Pu site, Pu is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.88 Å) and twelve longer (3.21 Å) Pu–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Pu and seven Ni atoms to form a mixture of face, edge, and corner-sharing NiPu5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.54 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pu and nine Ni atoms. All Ni–Ni bond lengths are 2.88 Å. In the third Ni site, Ni is bonded to six equivalent Pu and six equivalent Ni atoms to form NiPu6Ni6 cuboctahedra that share corners with twelve equivalent NiPu5Ni7 cuboctahedra, edges with six equivalent NiPu6Ni6 cuboctahedra, and faces with eighteen equivalent NiPu5Ni7 cuboctahedra.
DOI: 10.17188/1279583
title: Materials Data on Ga2Ge4Pb3O14 by Materials Project

description: Pb3Ga2Ge4O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra. There is one shorter (1.79 Å) and three longer (1.89 Å) Ga–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.87 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.78 Å) and two longer (1.80 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six equivalent O2- atoms to form corner-sharing GeO6 octahedra. All Ge–O bond lengths are 1.93 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ga3+ and three equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+, two equivalent Pb2+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and two Ge4+ atoms.
DOI: 10.17188/1279584
title: Materials Data on Cs4V2S4O3 (SG:62) 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: 10.17188/1279585
title: Materials Data on SrCu3(RuO3)4 by Materials Project

description: SrCu3(RuO3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share faces with eight equivalent RuO6 octahedra. All Sr–O bond lengths are 2.68 Å. Ru+4.75+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Ru–O bond lengths are 2.02 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent Ru+4.75+, and one Cu1+ atom.
DOI: 10.17188/1279586
title: Materials Data on In3Ir by Materials Project

description: In3Ir is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ir is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.77–3.13 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 3-coordinate geometry to three equivalent Ir atoms. In the second In site, In is bonded in a 2-coordinate geometry to three equivalent Ir atoms.
DOI: 10.17188/1279587
title: Materials Data on Ni(RhO2)2 by Materials Project

description: Ni(RhO2)2 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share corners with six equivalent NiO4 tetrahedra and edges with six equivalent RhO6 octahedra. There are two shorter (2.07 Å) and four longer (2.08 Å) Rh–O bond lengths. Ni2+ is bonded to four equivalent O2- atoms to form NiO4 tetrahedra that share corners with twelve equivalent RhO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. All Ni–O bond lengths are 2.01 Å. O2- is bonded in a rectangular see-saw-like geometry to three equivalent Rh3+ and one Ni2+ atom.
DOI: 10.17188/1279588
title: Materials Data on Zr7Ni10 by Materials Project

description: Zr7Ni10 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are five inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to ten Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.72–2.79 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to seven Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.69–2.81 Å. In the third Zr site, Zr is bonded in a 10-coordinate geometry to ten Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.75–2.79 Å. In the fourth Zr site, Zr is bonded in a 8-coordinate geometry to eight Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.60–2.74 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.62–2.66 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to six Zr and one Ni atom. The Ni–Ni bond length is 2.66 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to six Zr and one Ni atom. The Ni–Ni bond length is 2.63 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Zr and five Ni atoms. There are two shorter (2.66 Å) and one longer (2.75 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded in a 6-coordinate geometry to six Zr and one Ni atom. In the fifth Ni site, Ni is bonded in a 6-coordinate geometry to six Zr and one Ni atom.
DOI: 10.17188/1279589
title: Materials Data on Cd(C2N3)2 by Materials Project

description: Cd(C2N3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Cd–N bond distances ranging from 2.30–2.52 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.31 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.31 Å) C–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cd2+ and two C4+ atoms. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one Cd2+ and one C4+ atom.
DOI: 10.17188/1279590
title: Materials Data on YbIn5Ir by Materials Project

description: YbIrIn5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Yb is bonded to twelve In atoms to form YbIn12 cuboctahedra that share corners with four equivalent YbIn12 cuboctahedra, faces with four equivalent YbIn12 cuboctahedra, and faces with four equivalent InYb4In8 cuboctahedra. There are eight shorter (3.25 Å) and four longer (3.33 Å) Yb–In bond lengths. Ir is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Ir–In bond lengths are 2.79 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Yb, two equivalent Ir, and two equivalent In atoms. Both In–In bond lengths are 3.25 Å. In the second In site, In is bonded to four equivalent Yb and eight equivalent In atoms to form distorted InYb4In8 cuboctahedra that share corners with four equivalent InYb4In8 cuboctahedra, faces with four equivalent YbIn12 cuboctahedra, and faces with four equivalent InYb4In8 cuboctahedra.
DOI: 10.17188/1279591
title: Materials Data on Co3(AsO4)2 (SG:14) 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: 10.17188/1279592
title: Materials Data on Rb2ZnBr4 by Materials Project

description: Rb2ZnBr4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.58–3.99 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.51–4.13 Å. Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.42–2.45 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to four Rb1+ and one Zn2+ atom. In the fourth Br1- site, Br1- is bonded in a 1-coordinate geometry to four Rb1+ and one Zn2+ atom.
DOI: 10.17188/1279593
title: Materials Data on FeSnRu2 by Materials Project

description: Ru2FeSn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ru is bonded in a body-centered cubic geometry to four equivalent Fe and four equivalent Sn atoms. All Ru–Fe bond lengths are 2.67 Å. All Ru–Sn bond lengths are 2.67 Å. Fe is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. Sn is bonded in a body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1279594
title: Materials Data on YPb2 by Materials Project

description: YPb2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Y–Pb bond distances ranging from 3.29–3.64 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to six equivalent Y and two equivalent Pb atoms. Both Pb–Pb bond lengths are 3.27 Å. In the second Pb site, Pb is bonded in a 8-coordinate geometry to four equivalent Y and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.25 Å.
DOI: 10.17188/1279595
title: Materials Data on Gd2MnGa6 by Materials Project

description: Gd2MnGa6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Gd is bonded to twelve Ga atoms to form GdGa12 cuboctahedra that share corners with twelve equivalent GdGa12 cuboctahedra, faces with six equivalent GdGa12 cuboctahedra, and faces with four equivalent MnGa6 octahedra. There are a spread of Gd–Ga bond distances ranging from 3.09–3.11 Å. Mn is bonded to six Ga atoms to form MnGa6 octahedra that share faces with eight equivalent GdGa12 cuboctahedra. All Mn–Ga bond lengths are 2.43 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Gd, one Mn, and four equivalent Ga atoms. All Ga–Ga bond lengths are 2.74 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four equivalent Gd, one Mn, and four Ga atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Ga–Ga bond lengths.
DOI: 10.17188/1279596
title: Materials Data on Fe3(PO4)2 (SG:14) 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: 10.17188/1279597
title: Materials Data on LaTiNbBi2O9 by Materials Project

description: LaTiNbBi2O9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are eight shorter (2.70 Å) and four longer (2.73 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of La–O bond distances ranging from 2.67–2.73 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with four LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–22°. There are a spread of Nb–O bond distances ranging from 1.89–2.25 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–3.00 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two equivalent Ti4+ atoms to form distorted OLa4Ti2 octahedra that share corners with four equivalent OLa4Ti2 octahedra and edges with four equivalent OLa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four Bi3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four La3+ and two equivalent Nb5+ atoms to form distorted OLa4Nb2 octahedra that share corners with four equivalent OLa4Nb2 octahedra and edges with four equivalent OLa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+, one Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and four Bi3+ atoms.
DOI: 10.17188/1279598
title: Materials Data on Ga2I3 by Materials Project

description: Ga2I3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four gallium molecules and two GaI3 clusters. In each GaI3 cluster, Ga is bonded in a distorted tetrahedral geometry to one Ga and three I atoms. The Ga–Ga bond length is 2.43 Å. There are two shorter (2.64 Å) and one longer (2.65 Å) Ga–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a distorted single-bond geometry to one Ga atom. In the second I site, I is bonded in a single-bond geometry to one Ga atom. In the third I site, I is bonded in a single-bond geometry to one Ga atom.
DOI: 10.17188/1279599
title: Materials Data on YHf2Pb by Materials Project

description: YHf2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to eight equivalent Hf and six equivalent Pb atoms. All Y–Hf bond lengths are 3.21 Å. All Y–Pb bond lengths are 3.71 Å. Hf is bonded in a distorted body-centered cubic geometry to four equivalent Y and four equivalent Pb atoms. All Hf–Pb bond lengths are 3.21 Å. Pb is bonded in a distorted body-centered cubic geometry to six equivalent Y and eight equivalent Hf atoms.
DOI: 10.17188/1279600
title: Materials Data on Zr(MoO4)2 by Materials Project

description: ZrMo2O8 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Mo–O bond distances ranging from 1.74–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Mo–O bond distances ranging from 1.72–1.84 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Zr4+ and one Mo6+ atom.