cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739194
title: Materials Data on TiCo(PO4)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: 10.17188/1739195
title: Materials Data on Zr6Zn23Si by Materials Project

description: Zr6Zn23Si crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Zr is bonded in a distorted single-bond geometry to twelve Zn and one Si atom. There are a spread of Zr–Zn bond distances ranging from 2.95–3.15 Å. The Zr–Si bond length is 2.62 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Zr and eight Zn atoms to form ZnZr4Zn8 cuboctahedra that share corners with four equivalent ZnZr4Zn8 cuboctahedra, edges with two equivalent SiZr6 octahedra, and faces with eight equivalent ZnZr4Zn8 cuboctahedra. There are four shorter (2.54 Å) and four longer (2.71 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Zr and nine Zn atoms. There are three shorter (2.75 Å) and three longer (3.02 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Zn–Zn bond lengths are 2.65 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three equivalent Zr and ten Zn atoms. All Zn–Zn bond lengths are 3.06 Å. Si is bonded to six equivalent Zr atoms to form SiZr6 octahedra that share edges with twelve equivalent ZnZr4Zn8 cuboctahedra.
DOI: 10.17188/1739196
title: Materials Data on Cd2GaAg(SeS)2 by Materials Project

description: AgCd2GaS2Se2 is Clathrate-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ag1+ is bonded to one Se2- and three S2- atoms to form AgSeS3 tetrahedra that share corners with two equivalent AgSeS3 tetrahedra, corners with four equivalent GaSeS3 tetrahedra, and corners with six CdSe3S tetrahedra. The Ag–Se bond length is 2.64 Å. There are two shorter (2.58 Å) and one longer (2.68 Å) Ag–S bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to three Se2- and one S2- atom to form CdSe3S tetrahedra that share corners with three equivalent AgSeS3 tetrahedra, corners with three equivalent GaSeS3 tetrahedra, and corners with six CdSe3S tetrahedra. There are two shorter (2.59 Å) and one longer (2.72 Å) Cd–Se bond lengths. The Cd–S bond length is 2.63 Å. In the second Cd2+ site, Cd2+ is bonded to three Se2- and one S2- atom to form CdSe3S tetrahedra that share corners with three equivalent AgSeS3 tetrahedra, corners with three equivalent GaSeS3 tetrahedra, and corners with six CdSe3S tetrahedra. There are one shorter (2.59 Å) and two longer (2.69 Å) Cd–Se bond lengths. The Cd–S bond length is 2.54 Å. Ga3+ is bonded to one Se2- and three S2- atoms to form GaSeS3 tetrahedra that share corners with two equivalent GaSeS3 tetrahedra, corners with four equivalent AgSeS3 tetrahedra, and corners with six CdSe3S tetrahedra. The Ga–Se bond length is 2.50 Å. There are one shorter (2.29 Å) and two longer (2.47 Å) Ga–S bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ag1+ and three Cd2+ atoms to form SeCd3Ag tetrahedra that share corners with six SeCd3Ag tetrahedra and corners with six SCdGaAg2 tetrahedra. In the second Se2- site, Se2- is bonded to three Cd2+ and one Ga3+ atom to form SeCd3Ga tetrahedra that share corners with six SeCd3Ag tetrahedra and corners with six SCdGaAg2 tetrahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+, one Cd2+, and one Ga3+ atom to form SCdGaAg2 tetrahedra that share corners with six SeCd3Ag tetrahedra and corners with six SCdGaAg2 tetrahedra. In the second S2- site, S2- is bonded to one Ag1+, one Cd2+, and two equivalent Ga3+ atoms to form SCdGa2Ag tetrahedra that share corners with six SeCd3Ag tetrahedra and corners with six SCdGaAg2 tetrahedra.
DOI: 10.17188/1739197
title: Materials Data on Ba3Er(BO2)9 by Materials Project

description: ErBa3B9O18 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.76 Å) and three longer (2.92 Å) Ba–O bond lengths. Er3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Er–O bond lengths are 2.27 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.33–1.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Er3+, and one B3+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.
DOI: 10.17188/1739198
title: Materials Data on UCl2 by Materials Project

description: UCl2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of eight dichlorouranium molecules. U is bonded in a linear geometry to two equivalent Cl atoms. Both U–Cl bond lengths are 2.55 Å. Cl is bonded in a single-bond geometry to one U atom.
DOI: 10.17188/1739202
title: Materials Data on RbAlBr4 by Materials Project

description: RbAlBr4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.66–4.10 Å. Al3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Al–Br bond distances ranging from 2.30–2.34 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Rb1+ and one Al3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Rb1+ and one Al3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Al3+ atom.
DOI: 10.17188/1739203
title: Materials Data on CsLiMnP3HO10 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: 10.17188/1739204
title: Materials Data on Rb2LaI5 by Materials Project

description: Rb2LaI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.75–4.09 Å. La3+ is bonded to seven I1- atoms to form distorted edge-sharing LaI7 pentagonal bipyramids. There are a spread of La–I bond distances ranging from 3.22–3.33 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one La3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two equivalent La3+ atoms. In the third I1- site, I1- is bonded to four equivalent Rb1+ and one La3+ atom to form a mixture of distorted edge, face, and corner-sharing IRb4La trigonal bipyramids. In the fourth I1- site, I1- is bonded to four equivalent Rb1+ and one La3+ atom to form a mixture of distorted edge, face, and corner-sharing IRb4La trigonal bipyramids.
DOI: 10.17188/1739205
title: Materials Data on LaZn3Ni2 by Materials Project

description: LaNi2Zn3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. La is bonded in a distorted hexagonal planar geometry to six equivalent Ni and twelve equivalent Zn atoms. All La–Ni bond lengths are 3.04 Å. All La–Zn bond lengths are 3.34 Å. Ni is bonded in a 9-coordinate geometry to three equivalent La and six equivalent Zn atoms. All Ni–Zn bond lengths are 2.56 Å. Zn is bonded to four equivalent La, four equivalent Ni, and four equivalent Zn atoms to form a mixture of distorted face, edge, and corner-sharing ZnLa4Zn4Ni4 cuboctahedra. All Zn–Zn bond lengths are 2.63 Å.
DOI: 10.17188/1739206
title: Materials Data on Ba2CaGa2CuF14 by Materials Project

description: Ba2CaCuGa2F14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.74–3.26 Å. Ca2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ca–F bond distances ranging from 2.30–2.58 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with four equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Cu–F bond distances ranging from 1.90–2.38 Å. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ga–F bond distances ranging from 1.89–1.97 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one Ga3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ca2+, and one Ga3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Ga3+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Ca2+, and one Ga3+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ga3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one Cu2+ atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Ga3+ atom.
DOI: 10.17188/1739207
title: Materials Data on Tb2CdNi2 by Materials Project

description: Tb2Ni2Cd crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Tb is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Cd atoms. There are four shorter (2.82 Å) and two longer (2.94 Å) Tb–Ni bond lengths. All Tb–Cd bond lengths are 3.31 Å. Ni is bonded in a 9-coordinate geometry to six equivalent Tb, two equivalent Ni, and one Cd atom. Both Ni–Ni bond lengths are 2.38 Å. The Ni–Cd bond length is 2.86 Å. Cd is bonded in a distorted q6 geometry to eight equivalent Tb and two equivalent Ni atoms.
DOI: 10.17188/1739208
title: Materials Data on ThCuPO by Materials Project

description: ThCuPO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th4+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Th–P bond lengths are 3.08 Å. All Th–O bond lengths are 2.40 Å. Cu1+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.41 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Cu1+ atoms. O2- is bonded to four equivalent Th4+ atoms to form a mixture of corner and edge-sharing OTh4 tetrahedra.
DOI: 10.17188/1739209
title: Materials Data on Tc2Pt(NO2)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: 10.17188/1739210
title: Materials Data on Ca(IO2)2 by Materials Project

description: Ca(O2I)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Ca(O2I)2 sheets oriented in the (0, 1, 0) direction. Ca is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.32 Å) and two longer (2.37 Å) Ca–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two equivalent I atoms. There are one shorter (1.92 Å) and one longer (2.58 Å) O–I bond lengths. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one I atom. The O–I bond length is 1.92 Å. I is bonded in a 2-coordinate geometry to three O atoms.
DOI: 10.17188/1739211
title: Materials Data on Li2MnVP2(HO5)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: 10.17188/1739212
title: Materials Data on Ni(PO3)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: 10.17188/1739213
title: Materials Data on Eu3Lu by Materials Project

description: LuEu3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve equivalent Eu atoms to form LuEu12 cuboctahedra that share corners with six equivalent LuEu12 cuboctahedra, corners with twelve equivalent EuEu8Lu4 cuboctahedra, edges with eighteen equivalent EuEu8Lu4 cuboctahedra, faces with eight equivalent LuEu12 cuboctahedra, and faces with twelve equivalent EuEu8Lu4 cuboctahedra. There are six shorter (3.72 Å) and six longer (3.80 Å) Lu–Eu bond lengths. Eu is bonded to four equivalent Lu and eight equivalent Eu atoms to form EuEu8Lu4 cuboctahedra that share corners with four equivalent LuEu12 cuboctahedra, corners with fourteen equivalent EuEu8Lu4 cuboctahedra, edges with six equivalent LuEu12 cuboctahedra, edges with twelve equivalent EuEu8Lu4 cuboctahedra, faces with four equivalent LuEu12 cuboctahedra, and faces with sixteen equivalent EuEu8Lu4 cuboctahedra. There are a spread of Eu–Eu bond distances ranging from 3.72–3.87 Å.
DOI: 10.17188/1739214
title: Materials Data on Cs3Pr(MoO4)3 by Materials Project

description: Cs3Pr(MoO4)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.68 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.41 Å. In the third Cs1+ site, Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with two equivalent CsO8 hexagonal bipyramids, corners with four MoO4 tetrahedra, edges with two equivalent MoO4 tetrahedra, and faces with two equivalent CsO8 hexagonal bipyramids. There are a spread of Cs–O bond distances ranging from 3.21–3.54 Å. Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with seven MoO4 tetrahedra. There are a spread of Pr–O bond distances ranging from 2.40–2.52 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids, a cornercorner with one PrO7 pentagonal bipyramid, and edges with two equivalent CsO8 hexagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.79–1.82 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent PrO7 pentagonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.76–1.81 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids and corners with three equivalent PrO7 pentagonal bipyramids. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Pr3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+, one Pr3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Pr3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Pr3+, and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Mo6+ atom.
DOI: 10.17188/1739215
title: Materials Data on TbUTe3 by Materials Project

description: UTbTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U3+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of U–Te bond distances ranging from 3.16–3.73 Å. Tb3+ is bonded to seven Te2- atoms to form a mixture of distorted edge and corner-sharing TbTe7 pentagonal bipyramids. There are a spread of Tb–Te bond distances ranging from 3.10–3.21 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to three equivalent U3+ and two equivalent Tb3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent U3+ and two equivalent Tb3+ atoms. In the third Te2- site, Te2- is bonded to two equivalent U3+ and three equivalent Tb3+ atoms to form distorted edge-sharing TeTb3U2 square pyramids.
DOI: 10.17188/1739216
title: Materials Data on Ca2Al(SiO3)4 by Materials Project

description: Ca2Al(SiO3)4 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.78 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.84 Å) and four longer (2.00 Å) Al–O bond length. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There is two shorter (1.60 Å) and two longer (1.71 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two equivalent Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ca and one Al atom.
DOI: 10.17188/1739219
title: Materials Data on HfTiN2 by Materials Project

description: HfTiN2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hf4+ is bonded to six N3- atoms to form HfN6 octahedra that share corners with six equivalent HfN6 octahedra, edges with four equivalent HfN6 octahedra, and edges with eight equivalent TiN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Hf–N bond lengths are 2.21 Å. Ti2+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six equivalent TiN6 octahedra, edges with four equivalent TiN6 octahedra, and edges with eight equivalent HfN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–N bond lengths are 2.21 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent Hf4+ and four equivalent Ti2+ atoms to form a mixture of edge and corner-sharing NHf2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to four equivalent Hf4+ and two equivalent Ti2+ atoms to form NHf4Ti2 octahedra that share corners with six equivalent NHf4Ti2 octahedra and edges with twelve NHf2Ti4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1739220
title: Materials Data on Fe3B7IO13 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: 10.17188/1739221
title: Materials Data on Fe10NiN8 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: 10.17188/1739222
title: Materials Data on CrP2O7 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