cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746015
title: Materials Data on CeCu6(PO7)3 by Materials Project

description: (CeCu6(PO6)3)2(O2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two trioxirane molecules and one CeCu6(PO6)3 framework. In the CeCu6(PO6)3 framework, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.51 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.59 Å. In the second Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.57 Å. In the third Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.56 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ce, one Cu, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ce, one Cu, and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ce, one Cu, and one P atom. In the tenth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the eleventh O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the twelfth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms.
DOI: 10.17188/1746016
title: Materials Data on V2CdO6 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: 10.17188/1746017
title: Materials Data on Li2NiBiO4 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: 10.17188/1746018
title: Materials Data on Li4Ti2V3O10 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: 10.17188/1746019
title: Materials Data on Pu2Re3Si5 by Materials Project

description: Pu2Re3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Pu+3.50+ is bonded in a 9-coordinate geometry to nine Si4- atoms. There are a spread of Pu–Si bond distances ranging from 2.88–3.21 Å. There are two inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to six Si4- atoms to form a mixture of distorted corner, edge, and face-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Re–Si bond distances ranging from 2.45–2.54 Å. In the second Re+4.33+ site, Re+4.33+ is bonded in a distorted hexagonal planar geometry to six Si4- atoms. There are four shorter (2.46 Å) and two longer (2.70 Å) Re–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Pu+3.50+, four Re+4.33+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.59 Å. In the second Si4- site, Si4- is bonded in a 11-coordinate geometry to four equivalent Pu+3.50+, three Re+4.33+, and four Si4- atoms. Both Si–Si bond lengths are 2.70 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Pu+3.50+, four equivalent Re+4.33+, and one Si4- atom. The Si–Si bond length is 2.42 Å.
DOI: 10.17188/1746020
title: Materials Data on Zr5Si3N by Materials Project

description: Zr5Si3N crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded in a 7-coordinate geometry to five equivalent Si4- and two equivalent N3- atoms. There are a spread of Zr–Si bond distances ranging from 2.79–3.12 Å. Both Zr–N bond lengths are 2.33 Å. In the second Zr3+ site, Zr3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing ZrSi6 octahedra. The corner-sharing octahedral tilt angles are 32°. All Zr–Si bond lengths are 2.80 Å. Si4- is bonded in a 9-coordinate geometry to nine Zr3+ atoms. N3- is bonded to six equivalent Zr3+ atoms to form face-sharing NZr6 octahedra.
DOI: 10.17188/1746021
title: Materials Data on Li2Mn3F8 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: 10.17188/1746022
title: Materials Data on Li3Fe2(PO4)3 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: 10.17188/1746023
title: Materials Data on Rb2Te2Pd by Materials Project

description: Rb2PdTe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. There are two shorter (3.71 Å) and four longer (3.79 Å) Rb–Te bond lengths. Pd2+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All Pd–Te bond lengths are 2.69 Å. Te2- is bonded in a 8-coordinate geometry to six equivalent Rb1+ and two equivalent Pd2+ atoms.
DOI: 10.17188/1746024
title: Materials Data on Fe2Ni by Materials Project

description: NiFe2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Fe is bonded to nine equivalent Fe and three equivalent Ni atoms to form FeFe9Ni3 cuboctahedra that share corners with three equivalent NiFe6Ni6 cuboctahedra, corners with nine equivalent FeFe9Ni3 cuboctahedra, edges with nine equivalent NiFe6Ni6 cuboctahedra, edges with fifteen equivalent FeFe9Ni3 cuboctahedra, faces with six equivalent NiFe6Ni6 cuboctahedra, and faces with twelve equivalent FeFe9Ni3 cuboctahedra. There are six shorter (2.52 Å) and three longer (2.59 Å) Fe–Fe bond lengths. All Fe–Ni bond lengths are 2.52 Å. Ni is bonded to six equivalent Fe and six equivalent Ni atoms to form NiFe6Ni6 cuboctahedra that share corners with six equivalent FeFe9Ni3 cuboctahedra, corners with six equivalent NiFe6Ni6 cuboctahedra, edges with six equivalent NiFe6Ni6 cuboctahedra, edges with eighteen equivalent FeFe9Ni3 cuboctahedra, faces with six equivalent NiFe6Ni6 cuboctahedra, and faces with twelve equivalent FeFe9Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.52 Å.
DOI: 10.17188/1746025
title: Materials Data on Li2Cr3SbO8 by Materials Project

description: Li2Cr3SbO8 is Spinel-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra and corners with nine equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. All Li–O bond lengths are 2.04 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent CrO6 octahedra. There are two shorter (2.01 Å) and four longer (2.06 Å) Cr–O bond lengths. Sb5+ is bonded to six equivalent O2- atoms to form SbO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Sb–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Cr3+ atoms to form distorted OLiCr3 tetrahedra that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiCr2Sb trigonal pyramids, and edges with three equivalent OLiCr2Sb trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Sb5+ atom to form distorted OLiCr2Sb trigonal pyramids that share corners with three equivalent OLiCr3 tetrahedra, corners with nine equivalent OLiCr2Sb trigonal pyramids, an edgeedge with one OLiCr3 tetrahedra, and edges with two equivalent OLiCr2Sb trigonal pyramids.
DOI: 10.17188/1746026
title: Materials Data on Ti2H by Materials Project

description: Ti2H is Cuprite structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Ti is bonded in a linear geometry to two equivalent H atoms. Both Ti–H bond lengths are 1.83 Å. H is bonded to four equivalent Ti atoms to form corner-sharing HTi4 tetrahedra.
DOI: 10.17188/1746027
title: Materials Data on TiCrCuS4 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: 10.17188/1746028
title: Materials Data on ThFe2Co3 by Materials Project

description: ThFe2Co3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to eight equivalent Fe and ten Co atoms. All Th–Fe bond lengths are 3.20 Å. There are a spread of Th–Co bond distances ranging from 2.79–3.21 Å. Fe is bonded to four equivalent Th, two equivalent Fe, and six Co atoms to form distorted FeTh4Fe2Co6 cuboctahedra that share corners with four equivalent CoTh4Fe4Co4 cuboctahedra, corners with twelve equivalent FeTh4Fe2Co6 cuboctahedra, edges with four equivalent CoTh4Fe4Co4 cuboctahedra, edges with six equivalent FeTh4Fe2Co6 cuboctahedra, faces with four equivalent CoTh4Fe4Co4 cuboctahedra, and faces with six equivalent FeTh4Fe2Co6 cuboctahedra. Both Fe–Fe bond lengths are 2.50 Å. There are four shorter (2.45 Å) and two longer (2.49 Å) Fe–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Th, four equivalent Fe, and four equivalent Co atoms to form CoTh4Fe4Co4 cuboctahedra that share corners with eight equivalent FeTh4Fe2Co6 cuboctahedra, corners with eight equivalent CoTh4Fe4Co4 cuboctahedra, edges with two equivalent CoTh4Fe4Co4 cuboctahedra, edges with eight equivalent FeTh4Fe2Co6 cuboctahedra, faces with two equivalent CoTh4Fe4Co4 cuboctahedra, and faces with eight equivalent FeTh4Fe2Co6 cuboctahedra. All Co–Co bond lengths are 2.52 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Th, four equivalent Fe, and two equivalent Co atoms.
DOI: 10.17188/1746029
title: Materials Data on CaHgO3 by Materials Project

description: CaHgO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to twelve equivalent O atoms to form CaO12 cuboctahedra that share corners with twelve equivalent CaO12 cuboctahedra, faces with six equivalent CaO12 cuboctahedra, and faces with eight equivalent HgO6 octahedra. All Ca–O bond lengths are 2.96 Å. Hg is bonded to six equivalent O atoms to form HgO6 octahedra that share corners with six equivalent HgO6 octahedra and faces with eight equivalent CaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–O bond lengths are 2.10 Å. O is bonded to four equivalent Ca and two equivalent Hg atoms to form a mixture of distorted edge, face, and corner-sharing OCa4Hg2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.6084/m9.figshare.1153795.v1
title: LV60A sandpack

description: LV60A sandpack image size: 450 by 450 by 450 voxel size: : 10.002 µm
DOI: 10.6084/m9.figshare.1153795
title: LV60A sandpack

description: Micro-CT image of LV60A sandpack and extracted networks (Dong and Blunt, 2009, DOI: http://dx.doi.org/10.1103/PhysRevE.80.036307). The image can be visualised by opening the Nrrd header file LV60A.nhdr in visualization software such as Paraview or ImageJ (http://fiji.sc/Fiji). You can open the LV60A.nhdr file in a text editor to see the image and voxel sizes (keywords "sizes" and "space directions" respectively). See the link provided for further information.
DOI: 10.17188/1746030
title: Materials Data on Ba5Ca2Nb3O15 by Materials Project

description: Ba5Ca2Nb3O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four equivalent CaO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.12 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent CaO6 octahedra, and faces with five NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.15 Å. Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six NbO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ca–O bond distances ranging from 2.28–2.32 Å. There are three inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.10 Å) Nb–O bond lengths. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with five equivalent CaO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Nb–O bond distances ranging from 1.92–2.36 Å. In the third Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent CaO6 octahedra, and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and two longer (2.16 Å) Nb–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Nb atom. In the second O site, O is bonded in a distorted linear geometry to four equivalent Ba and two Nb atoms. In the third O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Nb atom. In the fourth O site, O is bonded to four equivalent Ba and two Nb atoms to form a mixture of distorted corner and face-sharing OBa4Nb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Ba, one Ca, and one Nb atom. In the sixth O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Nb atom. In the seventh O site, O is bonded in a distorted linear geometry to four Ba, one Ca, and one Nb atom.
DOI: 10.17188/1746031
title: Materials Data on Sr4TlCu2BiO10 by Materials Project

description: Sr4Cu2TlBiO10 is (La,Ba)CuO4-derived structured and 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 a spread of Sr–O bond distances ranging from 2.64–2.72 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share a cornercorner with one TlO6 octahedra, a cornercorner with one BiO6 octahedra, and corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.87–2.54 Å. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent TlO6 octahedra, and edges with four equivalent BiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.08 Å) and four longer (2.64 Å) Tl–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent BiO6 octahedra, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.20 Å) and four longer (2.64 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–51°. In the second O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Bi5+ atom to form distorted OSr4CuBi octahedra that share corners with thirteen OSr4Cu2 octahedra, edges with four equivalent OSr2Tl2Bi2 octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu2+, and one Tl3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Tl3+, and two equivalent Bi5+ atoms to form a mixture of corner and edge-sharing OSr2Tl2Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–45°.
DOI: 10.17188/1746033
title: Materials Data on Ti2Te3 by Materials Project

description: Ti2Te3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Ti–Te bond distances ranging from 2.75–2.96 Å. In the second Ti3+ site, Ti3+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Ti–Te bond distances ranging from 2.69–2.89 Å. In the third Ti3+ site, Ti3+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Ti–Te bond distances ranging from 2.75–2.95 Å. In the fourth Ti3+ site, Ti3+ is bonded to six Te2- atoms to form a mixture of corner, edge, and face-sharing TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are a spread of Ti–Te bond distances ranging from 2.78–2.82 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ti3+ atoms. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms. In the fifth Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ti3+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to four Ti3+ atoms.
DOI: 10.17188/1746034
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: 10.17188/1746035
title: Materials Data on Zn3(GaN2)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