cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708212
title: Materials Data on La5PPb3 by Materials Project

description: La5Pb3P crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to five equivalent Pb and two equivalent P atoms. There are a spread of La–Pb bond distances ranging from 3.38–4.00 Å. Both La–P bond lengths are 2.93 Å. In the second La site, La is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All La–Pb bond lengths are 3.47 Å. Pb is bonded in a 9-coordinate geometry to nine La atoms. P is bonded to six equivalent La atoms to form face-sharing PLa6 octahedra.
DOI: 10.17188/1708213
title: Materials Data on Li2Cr2Si4O11 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: 10.17188/1708214
title: Materials Data on LiSi by Materials Project

description: Si(Li) is Zintl Phase structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of two Si(Li) frameworks. Li is bonded to four equivalent Si atoms to form distorted corner-sharing LiSi4 tetrahedra. All Li–Si bond lengths are 2.69 Å. Si is bonded to four equivalent Li atoms to form distorted corner-sharing SiLi4 tetrahedra.
DOI: 10.17188/1708215
title: Materials Data on HoSeF by Materials Project

description: HoSeF crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to four equivalent Se2- and three equivalent F1- atoms to form a mixture of distorted corner and edge-sharing HoSe4F3 pentagonal bipyramids. There are two shorter (2.84 Å) and two longer (2.93 Å) Ho–Se bond lengths. There are two shorter (2.29 Å) and one longer (2.36 Å) Ho–F bond lengths. Se2- is bonded in a 4-coordinate geometry to four equivalent Ho3+ and one F1- atom. The Se–F bond length is 3.10 Å. F1- is bonded in a distorted trigonal planar geometry to three equivalent Ho3+ and one Se2- atom.
DOI: 10.17188/1708216
title: Materials Data on NaLiGa2(SiO3)4 by Materials Project

description: NaLiGa2(SiO3)4 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.39 Å. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.47 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.93–2.12 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.93–2.11 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three GaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three GaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–59°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Ga3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiGa2Si tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ga3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ga3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ga3+, and one Si4+ atom.
DOI: 10.17188/1708217
title: Materials Data on LuTa3 by Materials Project

description: LuTa3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu is bonded to twelve Ta atoms to form LuTa12 cuboctahedra that share corners with six equivalent LuTa12 cuboctahedra, corners with twelve TaLu4Ta8 cuboctahedra, edges with eighteen TaLu4Ta8 cuboctahedra, faces with eight equivalent LuTa12 cuboctahedra, and faces with twelve TaLu4Ta8 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.19 Å) Lu–Ta bond lengths. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded to four equivalent Lu and eight equivalent Ta atoms to form distorted TaLu4Ta8 cuboctahedra that share corners with four equivalent LuTa12 cuboctahedra, corners with fourteen TaLu4Ta8 cuboctahedra, edges with six equivalent LuTa12 cuboctahedra, edges with twelve equivalent TaLu4Ta8 cuboctahedra, faces with four equivalent LuTa12 cuboctahedra, and faces with sixteen TaLu4Ta8 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.80–3.44 Å. In the second Ta site, Ta is bonded to four equivalent Lu and eight Ta atoms to form distorted TaLu4Ta8 cuboctahedra that share corners with four equivalent LuTa12 cuboctahedra, corners with fourteen TaLu4Ta8 cuboctahedra, edges with six equivalent LuTa12 cuboctahedra, edges with twelve TaLu4Ta8 cuboctahedra, faces with four equivalent LuTa12 cuboctahedra, and faces with sixteen TaLu4Ta8 cuboctahedra. There are a spread of Ta–Ta bond distances ranging from 2.80–3.44 Å. In the third Ta site, Ta is bonded to four equivalent Lu and eight equivalent Ta atoms to form distorted TaLu4Ta8 cuboctahedra that share corners with four equivalent LuTa12 cuboctahedra, corners with fourteen TaLu4Ta8 cuboctahedra, edges with six equivalent LuTa12 cuboctahedra, edges with twelve equivalent TaLu4Ta8 cuboctahedra, faces with four equivalent LuTa12 cuboctahedra, and faces with sixteen TaLu4Ta8 cuboctahedra.
DOI: 10.17188/1708218
title: Materials Data on LaAl(NO4)6 by Materials Project

description: La(NO3)6AlO6 is Halite, Rock Salt structured and crystallizes in the cubic P2_13 space group. The structure is zero-dimensional and consists of four AlO6 clusters and four La(NO3)6 clusters. In each AlO6 cluster, Al is bonded in an octahedral geometry to six O atoms. There is three shorter (1.84 Å) and three longer (1.85 Å) Al–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Al atom. In the second O site, O is bonded in a single-bond geometry to one Al atom. In each La(NO3)6 cluster, La is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.69–2.72 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.28 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one La and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1708219
title: Materials Data on KNaEuTaO5 by Materials Project

description: KNaEuTaO5 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All K–O bond lengths are 2.90 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five equivalent TaO5 trigonal bipyramids. There are four shorter (2.33 Å) and one longer (2.37 Å) Na–O bond lengths. Eu3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Eu–O bond lengths are 2.48 Å. Ta5+ is bonded to five O2- atoms to form distorted TaO5 trigonal bipyramids that share corners with five equivalent NaO5 trigonal bipyramids. There is one shorter (1.87 Å) and four longer (1.97 Å) Ta–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Eu3+, and one Ta5+ atom. In the second O2- site, O2- is bonded to four equivalent K1+, one Na1+, and one Ta5+ atom to form a mixture of distorted edge and corner-sharing OK4NaTa octahedra. The corner-sharing octahedral tilt angles are 13°.
DOI: 10.17188/1708220
title: Materials Data on Li4Cr3GaO8 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: 10.17188/1708222
title: Materials Data on Li4Mn3Nb2Sn3O16 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: 10.17188/1708223
title: Materials Data on Zr2PtAu by Materials Project

description: Zr2PtAu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Zr2PtAu ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to one Pt and one Au atom. The Zr–Pt bond length is 2.43 Å. The Zr–Au bond length is 2.78 Å. Pt is bonded in a linear geometry to two equivalent Zr atoms. Au is bonded in a linear geometry to two equivalent Zr atoms.
DOI: 10.17188/1708224
title: Materials Data on Li4Ni5Te(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: 10.17188/1708225
title: Materials Data on LiFeF4 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: 10.17188/1708226
title: Materials Data on NaIr(N2O3)4 by Materials Project

description: IrNa(NO2)6N2 is Heusler structured and crystallizes in the cubic Fm-3 space group. The structure is zero-dimensional and consists of eight ammonia molecules, four iridium molecules, and four Na(NO2)6 clusters. In each Na(NO2)6 cluster, Na1+ is bonded in a cuboctahedral geometry to twelve equivalent O2- atoms. All Na–O bond lengths are 2.80 Å. N+2.50+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.24 Å. O2- is bonded in a distorted single-bond geometry to one Na1+ and one N+2.50+ atom.
DOI: 10.17188/1708227
title: Materials Data on MgZrNi2 by Materials Project

description: MgZrNi2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Mg–Ni bond lengths are 2.71 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Ni atoms. All Zr–Ni bond lengths are 2.71 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Zr atoms.
DOI: 10.17188/1708228
title: Materials Data on BaSrNdCu3O7 by Materials Project

description: BaSrNdCu3O7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.03 Å. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.75–2.95 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.48 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.24 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.10 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.97 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+2.33+ atoms to form distorted OBa4Cu2 octahedra that share corners with nine OBa4Cu2 octahedra, edges with four equivalent OBa4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two Cu+2.33+ atoms to form distorted OSr4Cu2 octahedra that share corners with nine OBa4Cu2 octahedra, edges with four equivalent OSr4Cu2 octahedra, and faces with two equivalent OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu+2.33+ atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with ten OBa4Cu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with four OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–67°.
DOI: 10.17188/1708229
title: Materials Data on LaGaSi by Materials Project

description: LaGaSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. La2+ is bonded to six equivalent Si4- atoms to form a mixture of distorted edge, face, and corner-sharing LaSi6 pentagonal pyramids. There are two shorter (3.23 Å) and four longer (3.28 Å) La–Si bond lengths. Ga2+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. There are one shorter (2.42 Å) and two longer (2.47 Å) Ga–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 3-coordinate geometry to six equivalent La2+ and three equivalent Ga2+ atoms. In the second Si4- site, Si4- is bonded in a 3-coordinate geometry to six equivalent La2+ and three equivalent Ga2+ atoms. There are two shorter (3.23 Å) and four longer (3.28 Å) Si–La bond lengths. There are one shorter (2.42 Å) and two longer (2.47 Å) Si–Ga bond lengths.
DOI: 10.17188/1708230
title: Materials Data on Ti2Fe3Bi3Pb2O15 by Materials Project

description: Ti2Fe3Pb2Bi3O15 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent TiO5 trigonal bipyramids and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.76–2.01 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent TiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.03 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.84 Å) and four longer (2.02 Å) Fe–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.44–3.02 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.86 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+, three equivalent Pb2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ti4+ and two equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+, one Pb2+, and three Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Fe3+ and two Bi3+ atoms to form a mixture of distorted corner and edge-sharing OFe2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and four Bi3+ atoms.
DOI: 10.17188/1708231
title: Materials Data on Zr5Sn3C by Materials Project

description: Zr5Sn3C crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 2.98 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Sn and two equivalent C atoms. There are a spread of Zr–Sn bond distances ranging from 2.97–3.33 Å. Both Zr–C bond lengths are 2.36 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. C is bonded to six equivalent Zr atoms to form face-sharing CZr6 octahedra.
DOI: 10.17188/1708232
title: Materials Data on NaInPd2 by Materials Project

description: NaPd2In crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaPd2In ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Pd atoms. Both Na–Pd bond lengths are 2.78 Å. Pd is bonded in a linear geometry to one Na and one In atom. The Pd–In bond length is 2.52 Å. In is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1708233
title: Materials Data on FePH5CO8 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: 10.17188/1708234
title: Materials Data on Cs3FeF6 by Materials Project

description: Cs3FeF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.89 Å) and four longer (3.39 Å) Cs–F bond lengths. In the second Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.99 Å. Fe3+ is bonded in an octahedral geometry to six F1- atoms. There is four shorter (1.94 Å) and two longer (2.05 Å) Fe–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to five Cs1+ and one Fe3+ atom.
DOI: 10.17188/1708235
title: Materials Data on Li3Mo3(PO4)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: 10.17188/1708236
title: Materials Data on Hf9Re4As by Materials Project

description: Hf9Re4As crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Hf sites. In the first Hf site, Hf is bonded in a 1-coordinate geometry to four Re and one As atom. There are a spread of Hf–Re bond distances ranging from 2.85–3.08 Å. The Hf–As bond length is 2.73 Å. In the second Hf site, Hf is bonded in a 1-coordinate geometry to four Re and one As atom. There are a spread of Hf–Re bond distances ranging from 2.85–3.09 Å. The Hf–As bond length is 2.73 Å. In the third Hf site, Hf is bonded in a distorted T-shaped geometry to two Re and one As atom. Both Hf–Re bond lengths are 2.91 Å. The Hf–As bond length is 3.09 Å. In the fourth Hf site, Hf is bonded in a distorted T-shaped geometry to two equivalent Re and one As atom. Both Hf–Re bond lengths are 2.91 Å. The Hf–As bond length is 3.10 Å. There are three inequivalent Re sites. In the first Re site, Re is bonded to eight Hf and four Re atoms to form a mixture of distorted corner and face-sharing ReHf8Re4 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.70–2.82 Å. In the second Re site, Re is bonded in a 12-coordinate geometry to eight Hf and four Re atoms. Both Re–Re bond lengths are 2.71 Å. In the third Re site, Re is bonded to six Hf and six Re atoms to form face-sharing ReHf6Re6 cuboctahedra. As is bonded in a 9-coordinate geometry to nine Hf atoms.
DOI: 10.17188/1708237
title: Materials Data on Na2HgAsBr6 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