cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1692800
title: Materials Data on Sr(GaRh)2 by Materials Project

description: Sr(RhGa)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to eight equivalent Rh and ten equivalent Ga atoms. There are four shorter (3.31 Å) and four longer (3.53 Å) Sr–Rh bond lengths. There are a spread of Sr–Ga bond distances ranging from 3.38–3.77 Å. Rh is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent Ga atoms. There are two shorter (2.44 Å) and two longer (2.49 Å) Rh–Ga bond lengths. Ga is bonded in a 4-coordinate geometry to five equivalent Sr and four equivalent Rh atoms.
DOI: 10.17188/1692801
title: Materials Data on NdCd3 by Materials Project

description: NdCd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded to twelve Cd atoms to form a mixture of face and corner-sharing NdCd12 cuboctahedra. There are six shorter (3.24 Å) and six longer (3.39 Å) Nd–Cd bond lengths. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Nd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.16–3.51 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Nd and eight Cd atoms. Both Cd–Cd bond lengths are 3.16 Å. In the third Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Nd and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.16–3.51 Å.
DOI: 10.17188/1692802
title: Materials Data on Sr2YTiCu2O7 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: 10.17188/1692803
title: Materials Data on ScFeC2 by Materials Project

description: ScFeC2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sc3+ is bonded to five equivalent C3- atoms to form a mixture of corner and edge-sharing ScC5 square pyramids. There are one shorter (2.21 Å) and four longer (2.37 Å) Sc–C bond lengths. Fe3+ is bonded to four equivalent C3- atoms to form FeC4 tetrahedra that share corners with four equivalent CSc5C octahedra, corners with four equivalent FeC4 tetrahedra, and edges with four equivalent FeC4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–C bond lengths are 2.03 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four equivalent Fe3+ and one C3- atom. The C–C bond length is 1.41 Å. In the second C3- site, C3- is bonded to five equivalent Sc3+ and one C3- atom to form CSc5C octahedra that share corners with four equivalent CSc5C octahedra, corners with four equivalent FeC4 tetrahedra, and edges with eight equivalent CSc5C octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1692804
title: Materials Data on La(BIr)2 by Materials Project

description: La(IrB)2 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. La is bonded to four equivalent Ir and four equivalent B atoms to form distorted face-sharing LaB4Ir4 hexagonal bipyramids. There are two shorter (3.08 Å) and two longer (3.09 Å) La–Ir bond lengths. There are two shorter (2.90 Å) and two longer (2.93 Å) La–B bond lengths. Ir is bonded in a 1-coordinate geometry to two equivalent La and five equivalent B atoms. There are a spread of Ir–B bond distances ranging from 2.19–2.38 Å. B is bonded in a 8-coordinate geometry to two equivalent La, five equivalent Ir, and one B atom. The B–B bond length is 1.80 Å.
DOI: 10.17188/1692805
title: Materials Data on LiFe4(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: 10.17188/1692806
title: Materials Data on RbMg6B by Materials Project

description: RbMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded in a 6-coordinate geometry to six Mg atoms. There are four shorter (3.49 Å) and two longer (3.50 Å) Rb–Mg bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a single-bond geometry to four Mg and one B atom. There are two shorter (2.97 Å) and two longer (3.14 Å) Mg–Mg bond lengths. The Mg–B bond length is 2.37 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, one Mg, and two equivalent B atoms. The Mg–Mg bond length is 3.09 Å. Both Mg–B bond lengths are 2.66 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb and eight Mg atoms. Both Mg–Mg bond lengths are 3.34 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Mg atoms. B is bonded in a distorted hexagonal planar geometry to six Mg atoms.
DOI: 10.17188/1692807
title: Materials Data on BaLa2PdO5 by Materials Project

description: BaLa2PdO5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are two shorter (3.00 Å) and eight longer (3.05 Å) Ba–O bond lengths. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.69 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three equivalent La3+, and one Pd2+ atom. In the second O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent La3+ atoms to form corner-sharing OBa2La4 octahedra. The corner-sharing octahedra tilt angles range from 0–33°.
DOI: 10.17188/1692808
title: Materials Data on U(NO4)2 by Materials Project

description: UO2(NO3)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one hydrogen peroxide molecule and one U(NO3)2 cluster. In the U(NO3)2 cluster, U6+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.79 Å) and two longer (2.28 Å) U–O bond lengths. N5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.34 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one N5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom.
DOI: 10.17188/1692809
title: Materials Data on LiVSiO4 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: 10.17188/1692810
title: Materials Data on Li4FeTe(WO6)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: 10.17188/1692811
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.23 Å. In the second Mg site, Mg is bonded to twelve Si atoms to form a mixture of distorted edge and face-sharing MgSi12 cuboctahedra. There are a spread of Mg–Si bond distances ranging from 2.80–2.93 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.24 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.97 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.82 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.56 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.82 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.51 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. The Si–Si bond length is 2.56 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.
DOI: 10.17188/1692812
title: Materials Data on MnO2 by Materials Project

description: MnO2 is beta Vanadium nitride-like structured and crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.95 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Mn4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn4+ atoms.
DOI: 10.17188/1692813
title: Materials Data on LiCo2(SO4)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: 10.17188/1692814
title: Materials Data on BaMo2(P2O7)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: 10.17188/1692816
title: Materials Data on Li4CaNiO4 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: 10.17188/1692817
title: Materials Data on Ba8Fe3N8 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: 10.17188/1692818
title: Materials Data on GaCo3 by Materials Project

description: Co3Ga is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Co sites. In the first Co site, Co is bonded to eight Co and four equivalent Ga atoms to form CoGa4Co8 cuboctahedra that share corners with twelve equivalent CoGa4Co8 cuboctahedra, edges with eight equivalent GaCo12 cuboctahedra, edges with sixteen CoGa4Co8 cuboctahedra, faces with four equivalent GaCo12 cuboctahedra, and faces with fourteen CoGa4Co8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.54 Å) Co–Co bond lengths. All Co–Ga bond lengths are 2.49 Å. In the second Co site, Co is bonded to eight equivalent Co and four equivalent Ga atoms to form CoGa4Co8 cuboctahedra that share corners with four equivalent CoGa4Co8 cuboctahedra, corners with eight equivalent GaCo12 cuboctahedra, edges with twenty-four CoGa4Co8 cuboctahedra, faces with six equivalent GaCo12 cuboctahedra, and faces with twelve CoGa4Co8 cuboctahedra. All Co–Ga bond lengths are 2.54 Å. Ga is bonded to twelve Co atoms to form GaCo12 cuboctahedra that share corners with four equivalent GaCo12 cuboctahedra, corners with eight equivalent CoGa4Co8 cuboctahedra, edges with eight equivalent GaCo12 cuboctahedra, edges with sixteen equivalent CoGa4Co8 cuboctahedra, faces with four equivalent GaCo12 cuboctahedra, and faces with fourteen CoGa4Co8 cuboctahedra.
DOI: 10.17188/1692819
title: Materials Data on PrGeRh by Materials Project

description: PrRhGe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to six equivalent Rh and six equivalent Ge atoms. There are a spread of Pr–Rh bond distances ranging from 3.02–3.37 Å. There are a spread of Pr–Ge bond distances ranging from 3.14–3.23 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.60–2.76 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Rh atoms.
DOI: 10.17188/1692821
title: Materials Data on RbRe by Materials Project

description: RbRe crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to six equivalent Re atoms. There are two shorter (3.09 Å) and four longer (3.32 Å) Rb–Re bond lengths. Re is bonded in a 12-coordinate geometry to six equivalent Rb atoms.
DOI: 10.17188/1692822
title: Materials Data on Pm2PdAu by Materials Project

description: Pm2PdAu is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to four equivalent Pd and four equivalent Au atoms. All Pm–Pd bond lengths are 3.16 Å. All Pm–Au bond lengths are 3.16 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Pm atoms. Au is bonded in a body-centered cubic geometry to eight equivalent Pm atoms.
DOI: 10.17188/1692824
title: Materials Data on Sr2BBrN2 by Materials Project

description: Sr2BN2Br crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a 3-coordinate geometry to three equivalent N3- and three equivalent Br1- atoms. All Sr–N bond lengths are 2.53 Å. All Sr–Br bond lengths are 3.31 Å. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded to three equivalent Sr2+ and one B3+ atom to form NSr3B tetrahedra that share corners with three equivalent BrSr6 octahedra, corners with seven equivalent NSr3B tetrahedra, and edges with three equivalent BrSr6 octahedra. The corner-sharing octahedral tilt angles are 25°. Br1- is bonded to six equivalent Sr2+ atoms to form distorted BrSr6 octahedra that share corners with six equivalent NSr3B tetrahedra, edges with six equivalent BrSr6 octahedra, and edges with six equivalent NSr3B tetrahedra.
DOI: 10.17188/1692825
title: Materials Data on LiBi(PO3)4 by Materials Project

description: LiBi(PO3)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted bent 120 degrees geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.62 Å. Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with seven PO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.71 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms.
DOI: 10.17188/1692826
title: Materials Data on Ba3GaN3 by Materials Project

description: Ba3GaN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent N3- atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.70–3.11 Å. Ga3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Ga–N bond lengths are 1.93 Å. N3- is bonded to five equivalent Ba2+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing NBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 16–48°.
DOI: 10.17188/1692827
title: Materials Data on Al3Ru2 by Materials Project

description: Al3Ru2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ru is bonded in a body-centered cubic geometry to eight Al atoms. There are a spread of Ru–Al bond distances ranging from 2.50–2.65 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to six equivalent Ru atoms. In the second Al site, Al is bonded in a 5-coordinate geometry to five equivalent Ru atoms.
DOI: 10.17188/1692829
title: Materials Data on Li4V3Co3(WO8)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: 10.17632/cj7n55vrx6.1
title: Feasibility studies on the use of MgB4O7:Ce,Li-based films in 2D optically stimulated luminescence dosimetry

description: Data from article N. Shrestha, D. Vandenbrouke, P. Leblans, E. G. Yukihara. "Feasibility studies on the use of MgB4O7:Ce,Li-based films in 2D optically stimulated luminescence dosimetry". Phys. Open 5, 100037 (2020) obtained using the Risoe TL/OSL-DA-20 reader. The Risø TL/OSL-DA-20 reader (DTU Nutech, Denmark) was acquired with partial support from the Swiss National Science Foundation (R'Equip project 206021_177028).
DOI: 10.17188/1692830
title: Materials Data on Li6MnV3(PO4)6 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: 10.17188/1692831
title: Materials Data on Be3N2 by Materials Project

description: Be3N2 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded in a distorted trigonal planar geometry to four N3- atoms. There is three shorter (1.65 Å) and one longer (2.20 Å) Be–N bond length. In the second Be2+ site, Be2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing BeN4 tetrahedra. There is one shorter (1.66 Å) and three longer (1.85 Å) Be–N bond length. In the third Be2+ site, Be2+ is bonded to four N3- atoms to form a mixture of edge and corner-sharing BeN4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.78 Å) Be–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Be2+ atoms to form corner-sharing NBe5 trigonal bipyramids. In the second N3- site, N3- is bonded in a 6-coordinate geometry to seven Be2+ atoms.
DOI: 10.17188/1692833
title: Materials Data on LiMn2F5 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