cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1745819
title: Materials Data on Zn11(B4Rh9)2 by Materials Project

description: Zn11Rh18B8 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.59–2.75 Å. Both Rh–B bond lengths are 2.13 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.68 Å) and two longer (2.86 Å) Rh–Zn bond lengths. There are two shorter (2.19 Å) and two longer (2.25 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.60–2.87 Å. Both Rh–B bond lengths are 2.12 Å. In the fourth Rh site, Rh is bonded in a 8-coordinate geometry to six Zn and two equivalent B atoms. There are a spread of Rh–Zn bond distances ranging from 2.59–2.85 Å. Both Rh–B bond lengths are 2.13 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Rh–Zn bond lengths are 2.83 Å. All Rh–B bond lengths are 2.22 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to ten Rh and one B atom. The Zn–B bond length is 2.66 Å. In the second Zn site, Zn is bonded in a 12-coordinate geometry to eight Rh atoms. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight Rh atoms. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to eight Rh, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.56 Å. Both Zn–B bond lengths are 2.61 Å. In the fifth Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Rh and one Zn atom. In the second B site, B is bonded in a 7-coordinate geometry to six Rh and one Zn atom.
DOI: 10.17188/1745820
title: Materials Data on Sr2VMoO6 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: 10.17188/1745821
title: Materials Data on CdPbO6 by Materials Project

description: CdPbO6 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Cd is bonded to six equivalent O atoms to form CdO6 octahedra that share corners with six equivalent PbO6 octahedra. The corner-sharing octahedral tilt angles are 73°. All Cd–O bond lengths are 2.41 Å. Pb is bonded to six equivalent O atoms to form PbO6 octahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 73°. All Pb–O bond lengths are 2.49 Å. O is bonded in a distorted trigonal planar geometry to one Cd, one Pb, and one O atom. The O–O bond length is 1.38 Å.
DOI: 10.17188/1745822
title: Materials Data on Li4V2Si(PO6)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
DOI: 10.17188/1745823
title: Materials Data on ScSnIr2 by Materials Project

description: ScIr2Sn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScIr2Sn ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.22 Å. Ir is bonded in a linear geometry to one Sc and one Sn atom. The Ir–Sn bond length is 2.50 Å. Sn is bonded in a linear geometry to two equivalent Ir atoms.
DOI: 10.17188/1745824
title: Materials Data on SmMgCrS4 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: 10.17188/1745825
title: Materials Data on Rb(MoS)9 by Materials Project

description: Rb(MoS)9 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine S atoms. There are three shorter (3.44 Å) and six longer (3.53 Å) Rb–S bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.50–2.55 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four S atoms. There are a spread of Mo–S bond distances ranging from 2.50–2.55 Å. There are two inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to one Rb and four Mo atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to one Rb and four Mo atoms.
DOI: 10.17188/1745826
title: Materials Data on Rb2AlInF6 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: 10.17188/1745827
title: Materials Data on Y3Si6N11 by Materials Project

description: Y3Si6N11 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 2-coordinate geometry to eight N3- atoms. There are a spread of Y–N bond distances ranging from 2.35–2.94 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (2.52 Å) and four longer (2.57 Å) Y–N bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.76 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.77 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Y3+ and three Si4+ atoms. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Y3+ and two equivalent Si4+ atoms. In the third N3- site, N3- is bonded to two Y3+ and two equivalent Si4+ atoms to form a mixture of distorted corner and edge-sharing NY2Si2 trigonal pyramids. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Y3+ and two Si4+ atoms.
DOI: 10.17188/1745828
title: Materials Data on Gd2AgAu by Materials Project

description: Gd2AuAg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to four equivalent Au and four equivalent Ag atoms. All Gd–Au bond lengths are 3.17 Å. All Gd–Ag bond lengths are 3.17 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Gd atoms. Ag is bonded in a body-centered cubic geometry to eight equivalent Gd atoms.
DOI: 10.17188/1745829
title: Materials Data on LaCd2Cu by Materials Project

description: LaCuCd2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. La is bonded in a distorted body-centered cubic geometry to four equivalent Cu and ten Cd atoms. All La–Cu bond lengths are 3.10 Å. There are four shorter (3.10 Å) and six longer (3.58 Å) La–Cd bond lengths. Cu is bonded in a body-centered cubic geometry to four equivalent La and four equivalent Cd atoms. All Cu–Cd bond lengths are 3.10 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to four equivalent La and four equivalent Cd atoms to form distorted edge-sharing CdLa4Cd4 tetrahedra. All Cd–Cd bond lengths are 3.10 Å. In the second Cd site, Cd is bonded in a 4-coordinate geometry to six equivalent La, four equivalent Cu, and four equivalent Cd atoms.
DOI: 10.17188/1745830
title: Materials Data on LiFe4(BO3)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: 10.17188/1745831
title: Materials Data on Zr2HgAu by Materials Project

description: Zr2AuHg crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2AuHg ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Au and one Hg atom. The Zr–Au bond length is 2.62 Å. The Zr–Hg bond length is 3.07 Å. Au is bonded in a linear geometry to two equivalent Zr atoms. Hg is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1745832
title: Materials Data on Yb5Mg by Materials Project

description: MgYb5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded in a distorted q6 geometry to ten Yb atoms. There are a spread of Mg–Yb bond distances ranging from 3.57–3.74 Å. There are five inequivalent Yb sites. In the first Yb site, Yb is bonded to twelve Yb atoms to form YbYb12 cuboctahedra that share corners with eighteen YbYb12 cuboctahedra, edges with ten YbYb10Mg2 cuboctahedra, and faces with eighteen YbYb12 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.77–3.85 Å. In the second Yb site, Yb is bonded to four equivalent Mg and eight Yb atoms to form a mixture of edge, face, and corner-sharing YbYb8Mg4 cuboctahedra. There are a spread of Yb–Yb bond distances ranging from 3.62–3.79 Å. In the third Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form a mixture of edge, face, and corner-sharing YbYb10Mg2 cuboctahedra. There are four shorter (3.70 Å) and two longer (3.79 Å) Yb–Yb bond lengths. In the fourth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form distorted YbYb10Mg2 cuboctahedra that share corners with twelve YbYb10Mg2 cuboctahedra, edges with fifteen YbYb12 cuboctahedra, and faces with eighteen YbYb12 cuboctahedra. There are two shorter (3.79 Å) and two longer (4.00 Å) Yb–Yb bond lengths. In the fifth Yb site, Yb is bonded to two equivalent Mg and ten Yb atoms to form distorted YbYb10Mg2 cuboctahedra that share corners with twelve YbYb10Mg2 cuboctahedra, edges with fifteen YbYb8Mg4 cuboctahedra, and faces with eighteen YbYb12 cuboctahedra. Both Yb–Yb bond lengths are 3.79 Å.
DOI: 10.17188/1745833
title: Materials Data on Fe2C2O7 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: 10.17188/1745834
title: Materials Data on BaOsO2 by Materials Project

description: BaOsO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent O2- atoms to form edge-sharing BaO6 octahedra. There are four shorter (2.67 Å) and two longer (2.78 Å) Ba–O bond lengths. Os2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Os–O bond lengths are 2.08 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Os2+ atoms.
DOI: 10.17188/1745836
title: Materials Data on Ba3GaS4Br by Materials Project

description: Ba3GaS4Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.06–3.34 Å. There are one shorter (3.31 Å) and one longer (3.72 Å) Ba–Br bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven S2- and two equivalent Br1- atoms. There are a spread of Ba–S bond distances ranging from 3.27–3.75 Å. There are one shorter (3.41 Å) and one longer (3.46 Å) Ba–Br bond lengths. Ga3+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.26 Å) and two longer (2.29 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. Br1- is bonded in a 5-coordinate geometry to six Ba2+ atoms.
DOI: 10.17188/1745838
title: Materials Data on CsO2 by Materials Project

description: CsO2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Cs is bonded to twelve equivalent O atoms to form a mixture of edge and face-sharing CsO12 cuboctahedra. There are eight shorter (3.11 Å) and four longer (3.42 Å) Cs–O bond lengths. O is bonded in a 1-coordinate geometry to six equivalent Cs and one O atom. The O–O bond length is 1.36 Å.
DOI: 10.17188/1745839
title: Materials Data on BaHo2CoO5 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: 10.17188/1745840
title: Materials Data on Sn3IF5 by Materials Project

description: Sn3IF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one I1- and three F1- atoms. The Sn–I bond length is 3.47 Å. There are one shorter (2.21 Å) and two longer (2.22 Å) Sn–F bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 3-coordinate geometry to one I1- and three F1- atoms. The Sn–I bond length is 3.48 Å. There are a spread of Sn–F bond distances ranging from 2.20–2.22 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to two equivalent I1- and four F1- atoms. There are one shorter (3.56 Å) and one longer (3.58 Å) Sn–I bond lengths. There are a spread of Sn–F bond distances ranging from 2.22–2.55 Å. I1- is bonded in a 2-coordinate geometry to four Sn2+ and six F1- atoms. There are a spread of I–F bond distances ranging from 3.72–3.89 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ and one I1- atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ and one I1- atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ and one I1- atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ and one I1- atom. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Sn2+ and two equivalent I1- atoms.
DOI: 10.17188/1745841
title: Materials Data on LuSc(BO3)2 by Materials Project

description: LuSc(BO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Lu–O bond lengths are 2.24 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent LuO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Sc–O bond lengths are 2.14 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a distorted trigonal planar geometry to one Lu3+, one Sc3+, and one B3+ atom.
DOI: 10.17188/1745842
title: Materials Data on NaV4O10 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: 10.17188/1745843
title: Materials Data on VZn2IO7 by Materials Project

description: VZn2O7I crystallizes in the monoclinic Pc space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of V–O bond distances ranging from 1.70–1.78 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one ZnO6 octahedra, corners with four equivalent VO4 tetrahedra, and edges with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Zn–O bond distances ranging from 2.01–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with two equivalent VO4 tetrahedra, and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zn–O bond distances ranging from 2.01–2.27 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one V5+, one Zn2+, and one I5+ atom. The O–I bond length is 2.26 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V5+ and two equivalent Zn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one I5+ atom. The O–I bond length is 1.88 Å. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one I5+ atom. The O–I bond length is 1.88 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one I5+ atom. The O–I bond length is 1.84 Å. I5+ is bonded in a 4-coordinate geometry to four O2- atoms.
DOI: 10.17188/1745844
title: Materials Data on InSi7N10 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: 10.6084/m9.figshare.1189272
title: LV60C sandpack

description: Micro-CT image of LV60C 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 LV60C.nhdr in visualization software such as Paraview or ImageJ (http://fiji.sc/Fiji), You can open the LV60C.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: 10.17188/1745845
title: Materials Data on V2HgO6 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: 10.17188/1745846
title: Materials Data on ZrCu(PO6)2 by Materials Project

description: ZrCu(PO6)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.11 Å. Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.82–2.18 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with three equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–52°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. 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 bent 120 degrees geometry to one Cu and one P atom. In the fourth O site, O is bonded in a linear geometry to one Zr and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Cu atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.
DOI: 10.17188/1745847
title: Materials Data on V3GaN by Materials Project

description: V3GaN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a distorted bent 150 degrees geometry to two equivalent Ga and two equivalent N atoms. Both V–Ga bond lengths are 2.61 Å. Both V–N bond lengths are 2.00 Å. In the second V site, V is bonded in a distorted L-shaped geometry to three equivalent Ga and two equivalent N atoms. There are two shorter (2.58 Å) and one longer (2.61 Å) V–Ga bond lengths. Both V–N bond lengths are 2.00 Å. Ga is bonded in a 8-coordinate geometry to eight V atoms. N is bonded to six V atoms to form a mixture of edge and corner-sharing NV6 octahedra. The corner-sharing octahedral tilt angles are 19°.