cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1707194
title: Materials Data on AsH4CNF8 by Materials Project

description: CNH4F2AsF6 is beta Plutonium-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four AsF6 clusters and four CNH4F2 clusters. In each AsF6 cluster, As3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As3+ atom. In each CNH4F2 cluster, C4+ is bonded in a tetrahedral geometry to one N3-, one H1+, and two F1- atoms. The C–N bond length is 1.49 Å. The C–H bond length is 1.10 Å. There is one shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. N3- is bonded in a distorted tetrahedral geometry to one C4+ and three H1+ atoms. All N–H bond lengths are 1.04 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1707195
title: Materials Data on Li3Al2CoO6 by Materials Project

description: Li3CoAl2O6 is beta Polonium-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent AlO6 octahedra, an edgeedge with one CoO6 octahedra, edges with five equivalent AlO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.09–2.16 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent AlO6 octahedra, edges with two equivalent AlO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.15 Å) and two longer (2.16 Å) Li–O bond lengths. Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are four shorter (2.00 Å) and two longer (2.02 Å) Co–O bond lengths. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent AlO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Al–O bond distances ranging from 1.93–1.95 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Al3+ atoms to form OLi3Al3 octahedra that share corners with six OLi3AlCo2 octahedra and edges with twelve OLi3Al3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Co3+, and one Al3+ atom to form a mixture of corner and edge-sharing OLi3AlCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third O2- site, O2- is bonded to three Li1+, one Co3+, and two equivalent Al3+ atoms to form a mixture of corner and edge-sharing OLi3Al2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.
DOI: 10.17188/1707196
title: Materials Data on YGaN2 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: 10.17188/1707197
title: Materials Data on Ta2CrNO5 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: 10.17188/1707198
title: Materials Data on NdHO by Materials Project

description: NdHO is Fluorite-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to four equivalent H1- and four equivalent O2- atoms. All Nd–H bond lengths are 2.57 Å. All Nd–O bond lengths are 2.35 Å. In the second Nd3+ site, Nd3+ is bonded in a distorted body-centered cubic geometry to four equivalent H1- and four equivalent O2- atoms. All Nd–H bond lengths are 2.47 Å. All Nd–O bond lengths are 2.39 Å. In the third Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to four equivalent H1- and four equivalent O2- atoms. All Nd–H bond lengths are 2.43 Å. All Nd–O bond lengths are 2.41 Å. H1- is bonded to four Nd3+ atoms to form HNd4 tetrahedra that share corners with eight equivalent HNd4 tetrahedra, corners with eight equivalent ONd4 tetrahedra, edges with two equivalent HNd4 tetrahedra, and edges with four equivalent ONd4 tetrahedra. O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share corners with eight equivalent HNd4 tetrahedra, corners with eight equivalent ONd4 tetrahedra, edges with two equivalent ONd4 tetrahedra, and edges with four equivalent HNd4 tetrahedra.
DOI: 10.17188/1707204
title: Materials Data on Li(FeN)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: 10.17188/1707205
title: Materials Data on TbRu3 by Materials Project

description: TbRu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Tb is bonded to twelve equivalent Ru atoms to form a mixture of face and corner-sharing TbRu12 cuboctahedra. All Tb–Ru bond lengths are 2.87 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Tb atoms.
DOI: 10.17188/1707206
title: Materials Data on Li8VO6 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: 10.17188/1707207
title: Materials Data on LiVSiO4 by Materials Project

description: LiVSiO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.62 Å. V3+ is bonded to seven O2- atoms to form distorted VO7 pentagonal bipyramids that share corners with three equivalent SiO4 tetrahedra, edges with three equivalent VO7 pentagonal bipyramids, and edges with two equivalent SiO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.11–2.24 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent VO7 pentagonal bipyramids and edges with two equivalent VO7 pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two equivalent V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Li1+, one V3+, and one Si4+ atom.
DOI: 10.17188/1707208
title: Materials Data on Li2V3CoO8 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: 10.17188/1707210
title: Materials Data on K3Be3B3P6O25 by Materials Project

description: (KBeB(PO4)2)6O2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of four water molecules and one KBeB(PO4)2 framework. In the KBeB(PO4)2 framework, there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.01 Å) and three longer (3.07 Å) K–O bond lengths. In the second K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (3.00 Å) and three longer (3.07 Å) K–O bond lengths. In the third K site, K is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.79 Å) and three longer (2.81 Å) K–O bond lengths. Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.60 Å) and two longer (1.64 Å) Be–O bond length. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.48 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent BO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Be, and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one B and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one K, one Be, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one B, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one B, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one B and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Be, and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one K, one Be, and one P atom.
DOI: 10.17188/1707212
title: Materials Data on Sr5P3O14 by Materials Project

description: Sr5P3O14 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.94 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.83 Å. P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. There are four inequivalent O sites. In the first O site, O is bonded to three equivalent Sr and one O atom to form face-sharing OSr3O tetrahedra. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom.
DOI: 10.17188/1707213
title: Materials Data on BaMnO3 by Materials Project

description: BaMnO3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with six equivalent MnO6 octahedra, faces with eight equivalent BaO12 cuboctahedra, and faces with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Ba–O bond distances ranging from 2.90–3.17 Å. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, and faces with two equivalent MnO6 octahedra. All Mn–O bond lengths are 1.94 Å. O2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Mn4+ atoms.
DOI: 10.17188/1707214
title: Materials Data on SrH4Ir(OF3)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: 10.17188/1707215
title: Materials Data on Li3MnCo3O8 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: 10.17188/1707216
title: Materials Data on NaCaP2NO10 by Materials Project

description: NaCaP2O9NO crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of four nitroxyl molecules and one NaCaP2O9 framework. In the NaCaP2O9 framework, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.72 Å. Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.44 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.51–1.68 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent CaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Na and one Ca atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one P atom. In the fourth O site, O is bonded in an L-shaped geometry to two equivalent Na atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Ca, and one P atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one P atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and one P atom.
DOI: 10.17188/1707217
title: Materials Data on VGaFeCo by Materials Project

description: VFeCoGa is Tungsten-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four equivalent Fe, four equivalent Co, and six equivalent Ga atoms. All V–Fe bond lengths are 2.48 Å. All V–Co bond lengths are 2.48 Å. All V–Ga bond lengths are 2.87 Å. Fe is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Fe–Ga bond lengths are 2.48 Å. Co is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Ga atoms. All Co–Ga bond lengths are 2.48 Å. Ga is bonded in a distorted body-centered cubic geometry to six equivalent V, four equivalent Fe, and four equivalent Co atoms.
DOI: 10.17188/1707218
title: Materials Data on Fe13O15 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: 10.17188/1707220
title: Materials Data on YCoO3 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: 10.17188/1707221
title: Materials Data on Zr4FeCo by Materials Project

description: Zr4FeCo is Khatyrkite-derived structured and crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Zr is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Co atoms. Both Zr–Fe bond lengths are 2.71 Å. Both Zr–Co bond lengths are 2.71 Å. Fe is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Co atoms. Both Fe–Co bond lengths are 2.83 Å. Co is bonded in a 10-coordinate geometry to eight equivalent Zr and two equivalent Fe atoms.
DOI: 10.17188/1707222
title: Materials Data on K2Zr2Cu(OF2)6 by Materials Project

description: K2Zr2Cu(OF2)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 7-coordinate geometry to one O and six F atoms. The K–O bond length is 3.15 Å. There are a spread of K–F bond distances ranging from 2.58–2.86 Å. Zr is bonded to seven F atoms to form edge-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.00–2.23 Å. Cu is bonded in an octahedral geometry to six O atoms. There is four shorter (1.82 Å) and two longer (2.12 Å) Cu–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one K and one Cu 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 single-bond geometry to one Cu atom. There are six inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the second F site, F is bonded in a distorted water-like geometry to one K and one Zr atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one K and one Zr atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one K and one Zr atom. In the fifth F site, F is bonded in a bent 120 degrees geometry to one K and one Zr atom. In the sixth F site, F is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one Zr atom.
DOI: 10.17188/1707223
title: Materials Data on Se2N3O8 by Materials Project

description: (N2)3(SeO3)4(O2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, four hydrogen peroxide molecules, and eight SeO3 clusters. In each SeO3 cluster, Se4+ is bonded in a trigonal planar geometry to three O2- atoms. All Se–O bond lengths are 1.63 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom.
DOI: 10.17188/1707226
title: Materials Data on Y(CrFe3)3 by Materials Project

description: Y(CrFe3)3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to three Cr and seventeen Fe atoms. There are two shorter (3.07 Å) and one longer (3.08 Å) Y–Cr bond lengths. There are a spread of Y–Fe bond distances ranging from 3.00–3.20 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 1-coordinate geometry to one Y, four equivalent Cr, and nine Fe atoms. All Cr–Cr bond lengths are 2.85 Å. There are a spread of Cr–Fe bond distances ranging from 2.30–2.61 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to one Y, three Cr, and ten Fe atoms. The Cr–Cr bond length is 2.19 Å. There are a spread of Cr–Fe bond distances ranging from 2.53–2.82 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Y, three Cr, and seven Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeY2Cr3Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.68 Å. In the second Fe site, Fe is bonded to two equivalent Y, two equivalent Cr, and eight Fe atoms to form distorted FeY2Cr2Fe8 cuboctahedra that share corners with eighteen FeY2Cr3Fe7 cuboctahedra, edges with seven FeY2Cr2Fe8 cuboctahedra, and faces with fifteen FeY2Cr3Fe7 cuboctahedra. There are four shorter (2.42 Å) and two longer (2.63 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Y, four Cr, and six Fe atoms to form distorted FeY2Cr4Fe6 cuboctahedra that share corners with eighteen FeY2Cr3Fe7 cuboctahedra, edges with seven FeY2Cr2Fe8 cuboctahedra, and faces with fifteen FeY2Cr3Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.38 Å. In the fourth Fe site, Fe is bonded to two equivalent Y, three Cr, and seven Fe atoms to form a mixture of distorted face, edge, and corner-sharing FeY2Cr3Fe7 cuboctahedra. There are two shorter (2.35 Å) and one longer (2.60 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a distorted single-bond geometry to one Y, five Cr, and eight Fe atoms.
DOI: 10.17188/1707228
title: Materials Data on Li2V(CO3)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: 10.17188/1707231
title: Materials Data on Li(CuO)3 by Materials Project

description: LiCu3O3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form corner-sharing LiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.03 Å. Cu+1.67+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 2.03 Å. O2- is bonded to two equivalent Li1+ and four equivalent Cu+1.67+ atoms to form a mixture of edge and corner-sharing OLi2Cu4 octahedra. The corner-sharing octahedral tilt angles are 0°.