cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1194445
title: Materials Data on LiYMo3O8 by Materials Project

description: LiYMo3O8 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three equivalent YO6 octahedra, corners with three equivalent MoO6 octahedra, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–65°. There is one shorter (1.77 Å) and three longer (1.94 Å) Li–O bond length. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with twelve equivalent MoO6 octahedra and corners with three equivalent LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 50–53°. There are three shorter (2.36 Å) and three longer (2.37 Å) Y–O bond lengths. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent YO6 octahedra, a cornercorner with one LiO4 trigonal pyramid, edges with four equivalent MoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Mo–O bond distances ranging from 2.05–2.11 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+ and two equivalent Mo4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Y3+, and two equivalent Mo4+ atoms.
DOI: 10.17188/1194446
title: Materials Data on KNaV2O6 by Materials Project

description: KNaV2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.48 Å. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of V–O bond distances ranging from 1.67–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Na1+, and one V5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Na1+, and one V5+ atom.
DOI: 10.7302/g2es-gc45
title: Computed tomography voxel dataset for ummz:mammals:154693-Blarina brevicauda brevicauda-Skull
DOI: 10.17188/1194447
title: Materials Data on LiScMo3O8 by Materials Project

description: LiScMo3O8 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent ScO6 octahedra, corners with three equivalent MoO6 octahedra, and edges with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There is one shorter (1.72 Å) and three longer (1.92 Å) Li–O bond length. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with twelve equivalent MoO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are three shorter (2.22 Å) and three longer (2.26 Å) Sc–O bond lengths. Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent ScO6 octahedra, a cornercorner with one LiO4 tetrahedra, edges with four equivalent MoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mo–O bond distances ranging from 2.06–2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+ and three equivalent Mo4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+ and two equivalent Mo4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Mo4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Sc3+, and two equivalent Mo4+ atoms.
DOI: 10.17188/1194448
title: Materials Data on Pr2NiO4 by Materials Project

description: Pr2NiO4 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Pr3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.79 Å. Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are four shorter (1.99 Å) and two longer (2.24 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1194449
title: Materials Data on CoMoO4 by Materials Project

description: CoMoO4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with eight equivalent CoO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Mo–O bond distances ranging from 1.82–2.16 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Co–O bond distances ranging from 2.07–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Co2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Co2+ atoms.
DOI: 10.17188/1194450
title: Materials Data on La7Mo7O30 by Materials Project

description: La7Mo7O30 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.47–3.01 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with eight MoO6 octahedra. There are six shorter (2.65 Å) and six longer (2.67 Å) La–O bond lengths. There are two inequivalent Mo+5.57+ sites. In the first Mo+5.57+ site, Mo+5.57+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three MoO6 octahedra and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 30–39°. There are a spread of Mo–O bond distances ranging from 1.81–2.24 Å. In the second Mo+5.57+ site, Mo+5.57+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent MoO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 39°. All Mo–O bond lengths are 2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two La3+ and two Mo+5.57+ atoms to form a mixture of distorted corner and edge-sharing OLa2Mo2 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Mo+5.57+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Mo+5.57+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent La3+ and one Mo+5.57+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Mo+5.57+ atom.
DOI: 10.17188/1194451
title: Materials Data on LiMnO4 by Materials Project

description: LiMnO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with two equivalent LiO6 octahedra. There are two shorter (2.11 Å) and four longer (2.20 Å) Li–O bond lengths. Mn7+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.61 Å) and two longer (1.63 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Mn7+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Mn7+ atom.
DOI: 10.17188/1194452
title: Materials Data on CoP3 by Materials Project

description: CoP3 is Skutterudite structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Co1+ is bonded to six equivalent P+0.33- atoms to form CoP6 octahedra that share corners with six equivalent CoP6 octahedra and corners with twelve equivalent PCo2P2 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Co–P bond lengths are 2.22 Å. P+0.33- is bonded to two equivalent Co1+ and two equivalent P+0.33- atoms to form distorted PCo2P2 tetrahedra that share corners with four equivalent CoP6 octahedra, corners with ten equivalent PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.26 Å) and one longer (2.35 Å) P–P bond lengths.
DOI: 10.17188/1194453
title: Materials Data on LiVO3 by Materials Project

description: LiVO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.04 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.69 Å) and two longer (1.80 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There is two shorter (1.69 Å) and two longer (1.80 Å) V–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.
DOI: 10.17188/1194454
title: Materials Data on CaCr(Si2O5)2 by Materials Project

description: CaCr(Si2O5)2 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.38 Å) and four longer (2.75 Å) Ca–O bond lengths. Cr2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cr–O bond lengths are 2.04 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cr2+, and one Si4+ atom.
DOI: 10.17188/1194455
title: Materials Data on Mn(Ni3O4)2 by Materials Project

description: Ni6MnO8 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share edges with twelve equivalent NiO6 octahedra. All Mn–O bond lengths are 1.93 Å. Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. All Ni–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Ni+2.33+ atoms to form ONi6 octahedra that share corners with six equivalent ONi6 octahedra and edges with twelve equivalent OMnNi4 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Mn2+ and four equivalent Ni+2.33+ atoms to form OMnNi4 square pyramids that share corners with nine equivalent OMnNi4 square pyramids, edges with four equivalent ONi6 octahedra, and edges with four equivalent OMnNi4 square pyramids.
DOI: 10.17188/1194456
title: Materials Data on WO3 by Materials Project

description: WO3 is High-temperature superconductor-like structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of W–O bond distances ranging from 1.84–2.07 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent W6+ atoms.
DOI: 10.17188/1194457
title: Materials Data on LiLa4NiO8 by Materials Project

description: LiLa4NiO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.93 Å) and two longer (2.32 Å) Li–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.74 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.73 Å. Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are four shorter (1.85 Å) and two longer (2.28 Å) Ni–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five La3+ and one Ni3+ atom to form distorted OLa5Ni octahedra that share corners with seventeen OLiLa4Ni octahedra, edges with eight OLa5Ni octahedra, and faces with four equivalent OLiLa4Ni octahedra. The corner-sharing octahedra tilt angles range from 0–50°. In the second O2- site, O2- is bonded to one Li1+ and five La3+ atoms to form distorted OLiLa5 octahedra that share corners with seventeen OLiLa4Ni octahedra, edges with eight OLa5Ni octahedra, and faces with four equivalent OLiLa4Ni octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the third O2- site, O2- is bonded to one Li1+, four La3+, and one Ni3+ atom to form a mixture of distorted face, edge, and corner-sharing OLiLa4Ni octahedra. The corner-sharing octahedra tilt angles range from 0–51°.
DOI: 10.17188/1194458
title: Materials Data on CaMn(SiO3)2 by Materials Project

description: CaMnSi2O6 is Esseneite structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.86 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SiO4 tetrahedra and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.26 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ca2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two equivalent Mn2+, and one Si4+ atom.
DOI: 10.17188/1194459
title: Materials Data on Cs2NaVO4 by Materials Project

description: Cs2NaVO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to seven O2- atoms to form distorted CsO7 hexagonal pyramids that share corners with four equivalent CsO7 hexagonal pyramids, a cornercorner with one VO4 tetrahedra, corners with three equivalent NaO5 trigonal bipyramids, edges with four equivalent CsO7 hexagonal pyramids, edges with three equivalent VO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Cs–O bond distances ranging from 3.09–3.22 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.60 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent CsO7 hexagonal pyramids, corners with three equivalent VO4 tetrahedra, an edgeedge with one CsO7 hexagonal pyramid, an edgeedge with one VO4 tetrahedra, and edges with two equivalent NaO5 trigonal bipyramids. There are three shorter (2.37 Å) and two longer (2.50 Å) Na–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one CsO7 hexagonal pyramid, corners with three equivalent NaO5 trigonal bipyramids, edges with three equivalent CsO7 hexagonal pyramids, and an edgeedge with one NaO5 trigonal bipyramid. There is three shorter (1.75 Å) and one longer (1.76 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Cs1+, two equivalent Na1+, and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one V5+ atom.
DOI: 10.17188/1194460
title: Materials Data on Ni3TeO6 by Materials Project

description: Ni3TeO6 is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine NiO6 octahedra, edges with three equivalent TeO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are three shorter (2.05 Å) and three longer (2.11 Å) Ni–O bond lengths. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent TeO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are three shorter (2.03 Å) and three longer (2.21 Å) Ni–O bond lengths. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent TeO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are three shorter (2.06 Å) and three longer (2.16 Å) Ni–O bond lengths. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with nine NiO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There is three shorter (1.95 Å) and three longer (1.98 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni+2.67+ and one Te4+ atom. In the second O2- site, O2- is bonded to three Ni+2.67+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing ONi3Te trigonal pyramids.
DOI: 10.17188/1194461
title: Materials Data on NaVCdO4 by Materials Project

description: NaCdVO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.29 Å) and two longer (2.49 Å) Na–O bond lengths. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There is two shorter (1.72 Å) and two longer (1.78 Å) V–O bond length. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent VO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are two shorter (2.28 Å) and four longer (2.38 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one V5+, and two equivalent Cd2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one V5+, and one Cd2+ atom.