cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1727162
title: Materials Data on Sr4CaYFeCu4PbO14 by Materials Project

description: Sr4CaYFeCu4PbO14 crystallizes in the tetragonal I-4m2 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 2.54–2.78 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 2.55–2.79 Å. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.47 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Y–O bond lengths are 2.42 Å. Fe3+ is bonded in a distorted linear geometry to six O2- atoms. There are two shorter (1.84 Å) and four longer (2.70 Å) Fe–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.90 Å) and one longer (2.55 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.92 Å) and one longer (2.16 Å) Cu–O bond lengths. Pb4+ is bonded to six O2- atoms to form PbO6 octahedra that share corners with four equivalent PbO6 octahedra and corners with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are two shorter (2.15 Å) and four longer (2.70 Å) Pb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+, one Fe3+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four Sr2+, one Cu2+, and one Pb4+ atom to form distorted OSr4CuPb octahedra that share corners with thirteen OSr2CaYCu2 octahedra, edges with four equivalent OSr2Fe2Pb2 octahedra, and faces with four equivalent OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the third O2- site, O2- is bonded to two Sr2+, two equivalent Fe3+, and two equivalent Pb4+ atoms to form OSr2Fe2Pb2 octahedra that share corners with twelve OSr2CaYCu2 octahedra and edges with eight OSr4CuPb octahedra. The corner-sharing octahedra tilt angles range from 1–45°. In the fourth O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.
DOI: 10.17188/1727163
title: Materials Data on Fe4P2O9 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: 10.17188/1727164
title: Materials Data on Ga2CuPd by Materials Project

description: PdCuGa2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two PdCuGa2 ribbons oriented in the (1, 0, 0) direction. Pd is bonded in a linear geometry to two equivalent Ga atoms. Both Pd–Ga bond lengths are 2.37 Å. Cu is bonded in a linear geometry to two equivalent Ga atoms. Both Cu–Ga bond lengths are 2.40 Å. Ga is bonded in a linear geometry to one Pd and one Cu atom.
DOI: 10.17188/1727165
title: Materials Data on Fe2PO4F 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: 10.17188/1727166
title: Materials Data on TmSiPt by Materials Project

description: TmPtSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to six equivalent Pt and six equivalent Si atoms. There are a spread of Tm–Pt bond distances ranging from 2.95–3.20 Å. There are a spread of Tm–Si bond distances ranging from 2.95–3.15 Å. Pt is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Si atoms. There are a spread of Pt–Si bond distances ranging from 2.50–2.68 Å. Si is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Pt atoms.
DOI: 10.17188/1727167
title: Materials Data on FeNiSb4 by Materials Project

description: FeNiSb4 is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Fe3+ is bonded to six Sb+1.25- atoms to form FeSb6 octahedra that share corners with eight equivalent NiSb6 octahedra and edges with two equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.54 Å) and four longer (2.57 Å) Fe–Sb bond lengths. Ni2+ is bonded to six Sb+1.25- atoms to form NiSb6 octahedra that share corners with eight equivalent FeSb6 octahedra and edges with two equivalent NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Ni–Sb bond lengths are 2.60 Å. There are two inequivalent Sb+1.25- sites. In the first Sb+1.25- site, Sb+1.25- is bonded in a 4-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the second Sb+1.25- site, Sb+1.25- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom.
DOI: 10.17188/1727168
title: Materials Data on TaNiB by Materials Project

description: TaNiB crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ta is bonded in a 11-coordinate geometry to five equivalent Ni and six equivalent B atoms. There are one shorter (2.63 Å) and four longer (2.65 Å) Ta–Ni bond lengths. There are four shorter (2.40 Å) and two longer (2.42 Å) Ta–B bond lengths. Ni is bonded in a 10-coordinate geometry to five equivalent Ta, four equivalent Ni, and one B atom. All Ni–Ni bond lengths are 2.56 Å. The Ni–B bond length is 2.24 Å. B is bonded in a 9-coordinate geometry to six equivalent Ta, one Ni, and two equivalent B atoms. Both B–B bond lengths are 1.79 Å.
DOI: 10.17188/1727169
title: Materials Data on NiTe2O5 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: 10.17188/1727170
title: Materials Data on CaH2 by Materials Project

description: CaH2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to eleven H1- atoms. There are a spread of Ca–H bond distances ranging from 2.20–2.67 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded to five equivalent Ca2+ atoms to form distorted HCa5 trigonal bipyramids that share corners with twelve equivalent HCa6 octahedra, corners with eight equivalent HCa5 trigonal bipyramids, edges with six equivalent HCa5 trigonal bipyramids, and faces with six equivalent HCa6 octahedra. The corner-sharing octahedra tilt angles range from 31–60°. In the second H1- site, H1- is bonded to six equivalent Ca2+ atoms to form HCa6 octahedra that share corners with twelve equivalent HCa6 octahedra, corners with twelve equivalent HCa5 trigonal bipyramids, edges with six equivalent HCa6 octahedra, faces with two equivalent HCa6 octahedra, and faces with six equivalent HCa5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 50–51°.
DOI: 10.17188/1727171
title: Materials Data on Al13Si5ClO38 by Materials Project

description: (Al13Si5O38)2Cl2 crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four hydrochloric acid molecules and one Al13Si5O38 framework. In the Al13Si5O38 framework, there are two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent AlO6 octahedra, a cornercorner with one AlO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of Al–O bond distances ranging from 1.79–1.96 Å. In the second Al site, Al is bonded to four equivalent O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Al–O bond lengths are 1.83 Å. 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 six equivalent AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There is one shorter (1.62 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four equivalent O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.62 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Al and one Si atom. In the second O site, O is bonded to four Al atoms to form distorted corner-sharing OAl4 tetrahedra. In the third O site, O is bonded in a linear geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Al atoms.
DOI: 10.17188/1727172
title: Materials Data on Ba3TiAl10O20 by Materials Project

description: Ba3TiAl10O20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.69 Å) and four longer (2.80 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.18 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with four equivalent AlO6 octahedra. There is two shorter (1.92 Å) and four longer (1.99 Å) Ti–O bond length. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with three equivalent AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Al–O bond distances ranging from 1.75–1.82 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra, an edgeedge with one AlO6 octahedra, and edges with two equivalent TiO6 octahedra. There are a spread of Al–O bond distances ranging from 1.93–2.01 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with four AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ti4+, and two Al3+ atoms.
DOI: 10.17188/1727173
title: Materials Data on Ti3Nb by Materials Project

description: Ti3Nb is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti is bonded to eight equivalent Ti and four equivalent Nb atoms to form TiTi8Nb4 cuboctahedra that share corners with four equivalent NbTi12 cuboctahedra, corners with fourteen equivalent TiTi8Nb4 cuboctahedra, edges with six equivalent NbTi12 cuboctahedra, edges with twelve equivalent TiTi8Nb4 cuboctahedra, faces with four equivalent NbTi12 cuboctahedra, and faces with sixteen equivalent TiTi8Nb4 cuboctahedra. There are two shorter (2.90 Å) and six longer (2.93 Å) Ti–Ti bond lengths. There are two shorter (2.92 Å) and two longer (2.94 Å) Ti–Nb bond lengths. Nb is bonded to twelve equivalent Ti atoms to form NbTi12 cuboctahedra that share corners with six equivalent NbTi12 cuboctahedra, corners with twelve equivalent TiTi8Nb4 cuboctahedra, edges with eighteen equivalent TiTi8Nb4 cuboctahedra, faces with eight equivalent NbTi12 cuboctahedra, and faces with twelve equivalent TiTi8Nb4 cuboctahedra.
DOI: 10.17188/1727174
title: Materials Data on Fe10O9F11 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: 10.17188/1727175
title: Materials Data on Sm23Mg4Ni7 by Materials Project

description: Mg4Sm23Ni7 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Sm atoms to form face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Sm bond distances ranging from 3.41–3.62 Å. In the second Mg site, Mg is bonded to three Mg and nine Sm atoms to form a mixture of corner and face-sharing MgSm9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. There are a spread of Mg–Sm bond distances ranging from 3.38–3.66 Å. There are nine inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 150 degrees geometry to two Mg, two equivalent Sm, and two equivalent Ni atoms. Both Sm–Sm bond lengths are 3.74 Å. Both Sm–Ni bond lengths are 2.85 Å. In the second Sm site, Sm is bonded in a distorted T-shaped geometry to two equivalent Sm and three Ni atoms. Both Sm–Sm bond lengths are 3.73 Å. There are two shorter (2.91 Å) and one longer (2.98 Å) Sm–Ni bond lengths. In the third Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four Sm, and two Ni atoms. There are two shorter (3.72 Å) and two longer (3.74 Å) Sm–Sm bond lengths. There are one shorter (2.84 Å) and one longer (2.86 Å) Sm–Ni bond lengths. In the fourth Sm site, Sm is bonded in a 3-coordinate geometry to three Mg, two equivalent Sm, and three Ni atoms. Both Sm–Sm bond lengths are 3.55 Å. There are two shorter (2.85 Å) and one longer (2.86 Å) Sm–Ni bond lengths. In the fifth Sm site, Sm is bonded in a 3-coordinate geometry to one Mg, eleven Sm, and two equivalent Ni atoms. There are a spread of Sm–Sm bond distances ranging from 3.50–4.03 Å. Both Sm–Ni bond lengths are 3.60 Å. In the sixth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Sm and three equivalent Ni atoms. All Sm–Ni bond lengths are 2.89 Å. In the seventh Sm site, Sm is bonded in a distorted water-like geometry to one Mg, one Sm, and four Ni atoms. There are two shorter (2.81 Å) and two longer (3.56 Å) Sm–Ni bond lengths. In the eighth Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two Ni atoms. Both Sm–Sm bond lengths are 3.68 Å. There are one shorter (3.45 Å) and one longer (3.59 Å) Sm–Ni bond lengths. In the ninth Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Ni atoms. All Sm–Ni bond lengths are 2.84 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Sm atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to eight Sm atoms. In the third Ni site, Ni is bonded in a 6-coordinate geometry to nine Sm atoms.
DOI: 10.17188/1727176
title: Materials Data on V4FeCoO12 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: 10.17188/1727177
title: Materials Data on AgO2 by Materials Project

description: AgO2 is Cuprite structured and crystallizes in the cubic Pn-3m space group. The structure is three-dimensional. Ag is bonded to four equivalent O atoms to form corner-sharing AgO4 tetrahedra. All Ag–O bond lengths are 2.00 Å. O is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1727178
title: Materials Data on DyHSe by Materials Project

description: DyHSe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Dy3+ is bonded in a distorted trigonal planar geometry to three equivalent H1- and six equivalent Se2- atoms. All Dy–H bond lengths are 2.22 Å. All Dy–Se bond lengths are 2.96 Å. H1- is bonded in a trigonal planar geometry to three equivalent Dy3+ atoms. Se2- is bonded to six equivalent Dy3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeDy6 pentagonal pyramids.
DOI: 10.17188/1727179
title: Materials Data on LiCo3(OF3)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1727180
title: Materials Data on Pr4(FeB2)3 by Materials Project

description: (Pr2FeB3)2Fe crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three iron molecules and three Pr2FeB3 sheets oriented in the (0, 0, 1) direction. In each Pr2FeB3 sheet, there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Pr–B bond lengths are 2.75 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Pr–B bond lengths are 2.73 Å. Fe2+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Fe–B bond lengths are 2.13 Å. B3- is bonded in a 9-coordinate geometry to four Pr3+, two equivalent Fe2+, and three equivalent B3- atoms. All B–B bond lengths are 1.81 Å.
DOI: 10.17188/1727181
title: Materials Data on BPb3O4F by Materials Project

description: Pb3OBO3F crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and two equivalent F1- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.47 Å. There are one shorter (2.61 Å) and one longer (3.02 Å) Pb–F bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Pb–O bond distances ranging from 2.43–3.04 Å. The Pb–F bond length is 3.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two equivalent Pb2+ atoms. F1- is bonded in a 5-coordinate geometry to five Pb2+ atoms.
DOI: 10.17188/1727182
title: Materials Data on Li2Tl by Materials Project

description: Li2Tl crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Li2Tl sheets oriented in the (0, 1, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded to four equivalent Tl atoms to form a mixture of distorted edge and corner-sharing LiTl4 tetrahedra. There are two shorter (2.84 Å) and two longer (2.87 Å) Li–Tl bond lengths. In the second Li site, Li is bonded in a 2-coordinate geometry to two equivalent Tl atoms. Both Li–Tl bond lengths are 2.99 Å. Tl is bonded in a 6-coordinate geometry to six Li atoms.
DOI: 10.17188/1727183
title: Materials Data on Na2CuF4 by Materials Project

description: Na2CuF4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.19 Å) and four longer (2.79 Å) Na–F bond lengths. Cu2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Cu–F bond lengths are 1.97 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four equivalent Na1+ atoms to form a mixture of distorted edge and corner-sharing FNa4 tetrahedra. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent Na1+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1727184
title: Materials Data on SrHBrO by Materials Project

description: Sr(OH)Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Br1- atoms. All Sr–O bond lengths are 2.50 Å. There are a spread of Sr–Br bond distances ranging from 3.20–3.30 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one H1+ atom. Br1- is bonded in a 4-coordinate geometry to four equivalent Sr2+ atoms.
DOI: 10.17188/1727185
title: Materials Data on NpRuO3 by Materials Project

description: NpRuO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Np3+ is bonded to twelve equivalent O2- atoms to form NpO12 cuboctahedra that share corners with twelve equivalent NpO12 cuboctahedra, faces with six equivalent NpO12 cuboctahedra, and faces with eight equivalent RuO6 octahedra. All Np–O bond lengths are 2.80 Å. Ru3+ is bonded to six equivalent O2- atoms to form RuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight equivalent NpO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ru–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent Np3+ and two equivalent Ru3+ atoms.
DOI: 10.17188/1727186
title: Materials Data on Mn8O13F3 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: 10.17188/1727187
title: Materials Data on Fe2NiO4 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