cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1749119
title: Materials Data on LiZnRhF6 by Materials Project

description: LiRhZnF6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with four equivalent RhF6 octahedra, corners with four equivalent ZnF6 octahedra, an edgeedge with one RhF6 octahedra, and an edgeedge with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are four shorter (2.06 Å) and two longer (2.07 Å) Li–F bond lengths. Rh3+ is bonded to six F1- atoms to form RhF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent ZnF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Rh–F bond lengths are 2.02 Å. Zn2+ is bonded to six F1- atoms to form ZnF6 octahedra that share corners with four equivalent LiF6 octahedra, corners with four equivalent RhF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one RhF6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are four shorter (2.06 Å) and two longer (2.09 Å) Zn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Rh3+, and one Zn2+ atom. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Rh3+, and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+, one Rh3+, and one Zn2+ atom.
DOI: 10.17188/1749120
title: Materials Data on Li4V3P8O29 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: 10.17188/1749121
title: Materials Data on FePO4 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: 10.17188/1749122
title: Materials Data on CeZn3 by Materials Project

description: Zn3Ce crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of Ce–Zn bond distances ranging from 3.04–3.50 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Ce and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.79 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to five equivalent Ce and five Zn atoms. There are one shorter (2.65 Å) and two longer (2.88 Å) Zn–Zn bond lengths. In the third Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Ce and six Zn atoms.
DOI: 10.17188/1749123
title: Materials Data on NiP by Materials Project

description: NiP crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five P2- atoms. There are a spread of Ni–P bond distances ranging from 2.26–2.34 Å. In the second Ni2+ site, Ni2+ is bonded to six P2- atoms to form distorted face-sharing NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.37 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 6-coordinate geometry to six Ni2+ atoms. In the second P2- site, P2- is bonded in a 5-coordinate geometry to five Ni2+ atoms.
DOI: 10.17188/1749124
title: Materials Data on CuSi4P3 by Materials Project

description: CuSi4P3 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three CuSi4P3 sheets oriented in the (0, 0, 1) direction. Cu1+ is bonded in a 1-coordinate geometry to one Si4- atom. The Cu–Si bond length is 2.38 Å. There are four inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to three equivalent Si4- and one P5+ atom to form distorted corner-sharing SiSi3P tetrahedra. All Si–Si bond lengths are 2.35 Å. The Si–P bond length is 2.28 Å. In the second Si4- site, Si4- is bonded to four P5+ atoms to form corner-sharing SiP4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.29 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded to four P5+ atoms to form corner-sharing SiP4 tetrahedra. There are one shorter (2.21 Å) and three longer (2.34 Å) Si–P bond lengths. In the fourth Si4- site, Si4- is bonded to one Cu1+ and three equivalent Si4- atoms to form SiCuSi3 tetrahedra that share corners with three equivalent PSi4 tetrahedra and corners with six equivalent SiCuSi3 tetrahedra. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Si4- atoms to form PSi4 tetrahedra that share corners with three equivalent SiCuSi3 tetrahedra and corners with nine PSi4 tetrahedra. In the second P5+ site, P5+ is bonded to four Si4- atoms to form corner-sharing PSi4 tetrahedra. In the third P5+ site, P5+ is bonded in a single-bond geometry to one Si4- atom.
DOI: 10.17188/1749125
title: Materials Data on AlGa(CuSe2)2 by Materials Project

description: GaAl(CuSe2)2 is Stannite-like structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent GaSe4 tetrahedra, and corners with four equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, corners with four equivalent GaSe4 tetrahedra, and corners with four equivalent AlSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent AlSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ga–Se bond lengths are 2.46 Å. Al3+ is bonded to four equivalent Se2- atoms to form AlSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Al–Se bond lengths are 2.43 Å. Se2- is bonded to two Cu1+, one Ga3+, and one Al3+ atom to form corner-sharing SeAlGaCu2 tetrahedra.
DOI: 10.17188/1749126
title: Materials Data on Cr4InCuS8 by Materials Project

description: Cr4CuInS8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are three shorter (2.32 Å) and one longer (2.36 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent CrS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.48 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are three shorter (2.30 Å) and one longer (2.37 Å) Cu–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent CrS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.56 Å) and three longer (2.63 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu1+, and one In3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one In3+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four Cr3+ atoms.
DOI: 10.17188/1749127
title: Materials Data on Nb3AlSnMo3 by Materials Project

description: Nb3Mo3AlSn crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb is bonded in a 2-coordinate geometry to two equivalent Mo, two equivalent Al, and two equivalent Sn atoms. There are one shorter (2.54 Å) and one longer (2.62 Å) Nb–Mo bond lengths. There are one shorter (2.86 Å) and one longer (2.89 Å) Nb–Al bond lengths. There are one shorter (2.88 Å) and one longer (2.91 Å) Nb–Sn bond lengths. Mo is bonded in a 2-coordinate geometry to two equivalent Nb, two equivalent Al, and two equivalent Sn atoms. There are one shorter (2.86 Å) and one longer (2.88 Å) Mo–Al bond lengths. Both Mo–Sn bond lengths are 2.89 Å. Al is bonded to six equivalent Nb and six equivalent Mo atoms to form AlNb6Mo6 cuboctahedra that share edges with six equivalent AlNb6Mo6 cuboctahedra and faces with eight equivalent SnNb6Mo6 cuboctahedra. Sn is bonded to six equivalent Nb and six equivalent Mo atoms to form SnNb6Mo6 cuboctahedra that share edges with six equivalent SnNb6Mo6 cuboctahedra and faces with eight equivalent AlNb6Mo6 cuboctahedra.
DOI: 10.17188/1749128
title: Materials Data on Na6NiO4 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: 10.17188/1749129
title: Materials Data on Sr2YFeCu2O7 by Materials Project

description: Sr2YFeCu2O7 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.72–2.93 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.41 Å) Y–O bond lengths. Fe3+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.94 Å) Fe–O bond length. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.90–2.20 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+, one Fe3+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OSr4FeCu octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe3+ atoms.
DOI: 10.17188/1749130
title: Materials Data on Li2AlFeO4 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: 10.17188/1749131
title: Materials Data on Sm2Al2Fe15 by Materials Project

description: Sm2Fe15Al2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded in a 10-coordinate geometry to eighteen Fe and one Al atom. There are a spread of Sm–Fe bond distances ranging from 3.03–3.33 Å. The Sm–Al bond length is 3.08 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Al atoms to form distorted FeSm2Al2Fe8 cuboctahedra that share corners with twenty-two FeSm2Al2Fe8 cuboctahedra, edges with ten FeSm3AlFe8 cuboctahedra, and faces with eighteen FeSm2Al2Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. Both Fe–Al bond lengths are 2.58 Å. In the second Fe site, Fe is bonded to two equivalent Sm, eight Fe, and two equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2Al2Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.67 Å. Both Fe–Al bond lengths are 2.78 Å. In the third Fe site, Fe is bonded to three equivalent Sm, eight Fe, and one Al atom to form a mixture of distorted corner, edge, and face-sharing FeSm3AlFe8 cuboctahedra. Both Fe–Fe bond lengths are 2.46 Å. The Fe–Al bond length is 2.61 Å. Al is bonded in a 6-coordinate geometry to one Sm, twelve Fe, and one Al atom. The Al–Al bond length is 2.56 Å.
DOI: 10.17188/1749132
title: Materials Data on YFe4(CuO4)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: 10.17188/1749133
title: Materials Data on Li4MnV3O8 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: 10.17188/1749134
title: Materials Data on Li2Ti4VO8 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: 10.17188/1749135
title: Materials Data on NiAgF3 by Materials Project

description: AgNiF3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one raney alloy molecule and one AgF3 framework. In the AgF3 framework, Ag1+ is bonded to six equivalent F1- atoms to form corner-sharing AgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–F bond lengths are 2.17 Å. F1- is bonded in a linear geometry to two equivalent Ag1+ atoms.
DOI: 10.17188/1749136
title: Materials Data on SO4 by Materials Project

description: SO4 is Silicon tetrafluoride-like structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four sulfuric acid molecules. S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.48 Å) and one longer (1.49 Å) S–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1749137
title: Materials Data on La4MnO8 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: 10.17188/1749138
title: Materials Data on CsCuNiF6 by Materials Project

description: CsNiCuF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent NiF6 octahedra and corners with six equivalent CuF6 octahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are a spread of Cs–F bond distances ranging from 3.11–3.19 Å. Ni4+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There is two shorter (1.97 Å) and four longer (2.02 Å) Ni–F bond length. Cu1+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–69°. There is four shorter (1.92 Å) and two longer (1.98 Å) Cu–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ni4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cu1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Ni4+, and one Cu1+ atom.
DOI: 10.17188/1749139
title: Materials Data on Sr2La2MnZnO8 by Materials Project

description: Sr2La2MnZnO8 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.80 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.83 Å. In the second La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.81 Å. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mn–O bond distances ranging from 1.89–2.16 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zn–O bond distances ranging from 2.03–2.28 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three La3+, and one Zn2+ atom. In the second O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Zn2+ atom to form distorted OSr3La2Zn octahedra that share corners with sixteen OSr2La2MnZn octahedra, edges with six OSr3La2Mn octahedra, and faces with four equivalent OSr2La2MnZn octahedra. The corner-sharing octahedra tilt angles range from 12–55°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent La3+, and one Mn4+ atom to form distorted OSr3La2Mn octahedra that share corners with seventeen OSr2La2MnZn octahedra, edges with four OSr3La2Zn octahedra, and faces with four equivalent OSr2La2MnZn octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three La3+, and one Mn4+ atom to form distorted OSr2La3Mn octahedra that share corners with seventeen OSr2La2MnZn octahedra, edges with six OSr3La2Zn octahedra, and faces with four equivalent OSr2La2MnZn octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fifth O2- site, O2- is bonded to two Sr2+, two La3+, one Mn4+, and one Zn2+ atom to form distorted OSr2La2MnZn octahedra that share corners with eleven OSr3La2Zn octahedra, edges with two equivalent OSr2La2MnZn octahedra, and faces with seven OSr3La2Zn octahedra. The corner-sharing octahedra tilt angles range from 1–55°.
DOI: 10.17188/1749140
title: Materials Data on NaTh2(PO4)3 by Materials Project

description: NaTh2(PO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.55 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.31–2.61 Å. In the second Th4+ site, Th4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Th–O bond distances ranging from 2.36–2.67 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Th4+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Th4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Th4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Th4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Th4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Th4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Th4+ and one P5+ atom.
DOI: 10.17188/1749142
title: Materials Data on Li2FePCO7 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