cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679197
title: Materials Data on K2I3NO12 by Materials Project

description: K2NO12I3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.84–3.06 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.77–3.12 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K and one I atom. The O–I bond length is 1.87 Å. In the second O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the third O site, O is bonded in a 3-coordinate geometry to two K and one I atom. The O–I bond length is 1.83 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two K and one I atom. The O–I bond length is 1.85 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to one K and one I atom. The O–I bond length is 1.82 Å. In the seventh O site, O is bonded in a distorted single-bond geometry to two K and one N atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two K and one I atom. The O–I bond length is 1.84 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one I atom. The O–I bond length is 1.83 Å. In the tenth O site, O is bonded in a 1-coordinate geometry to two K and one I atom. The O–I bond length is 1.82 Å. In the eleventh O site, O is bonded in a distorted single-bond geometry to one I atom. The O–I bond length is 1.85 Å. In the twelfth O site, O is bonded in a 3-coordinate geometry to one K and two I atoms. There are one shorter (1.86 Å) and one longer (2.63 Å) O–I bond lengths. There are three inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three O atoms. In the second I site, I is bonded in a distorted trigonal non-coplanar geometry to three O atoms. In the third I site, I is bonded in a 3-coordinate geometry to four O atoms.
DOI: 10.17188/1679198
title: Materials Data on LiMn3(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1679199
title: Materials Data on BaLiZrO3 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: 10.17188/1679200
title: Materials Data on CoRe2(H2O3)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: 10.17188/1679201
title: Materials Data on RbMnCuS2 by Materials Project

description: RbMnCuS2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Rb–S bond lengths are 3.50 Å. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and edges with four equivalent CuS4 tetrahedra. All Mn–S bond lengths are 2.43 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra and edges with four equivalent MnS4 tetrahedra. All Cu–S bond lengths are 2.43 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Rb1+, two equivalent Mn2+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1679202
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
DOI: 10.17188/1679203
title: Materials Data on Sr2HgGe by Materials Project

description: Sr2HgGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Hg and four equivalent Ge atoms. All Sr–Hg bond lengths are 3.41 Å. All Sr–Ge bond lengths are 3.41 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Sr atoms. Ge is bonded in a body-centered cubic geometry to eight equivalent Sr atoms.
DOI: 10.17188/1679204
title: Materials Data on LuGaAg by Materials Project

description: LuAgGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Ga atoms. There are a spread of Lu–Ag bond distances ranging from 3.08–3.25 Å. There are a spread of Lu–Ga bond distances ranging from 3.11–3.26 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Lu, one Ag, and three equivalent Ga atoms. The Ag–Ag bond length is 2.78 Å. There are two shorter (2.61 Å) and one longer (2.87 Å) Ag–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Lu, three equivalent Ag, and one Ga atom. The Ga–Ga bond length is 2.55 Å.
DOI: 10.17188/1679206
title: Materials Data on MnCu8Sb3S13N6 by Materials Project

description: MnN6Cu8Sb3S13 crystallizes in the cubic F-43c space group. The structure is three-dimensional and consists of eight MnN6 clusters and one Cu8Sb3S13 framework. In each MnN6 cluster, Mn7+ is bonded in an octahedral geometry to six equivalent N+1.67- atoms. All Mn–N bond lengths are 1.84 Å. N+1.67- is bonded in a single-bond geometry to one Mn7+ atom. In the Cu8Sb3S13 framework, there are two inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three equivalent SbS4 tetrahedra, corners with four CuS4 trigonal pyramids, and edges with three equivalent CuS4 trigonal pyramids. There are three shorter (2.26 Å) and one longer (2.58 Å) Cu–S bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three equivalent SbS4 tetrahedra, corners with four CuS4 trigonal pyramids, and edges with three equivalent CuS4 trigonal pyramids. There are three shorter (2.26 Å) and one longer (2.57 Å) Cu–S bond lengths. Sb5+ is bonded to four equivalent S2- atoms to form SbS4 tetrahedra that share corners with eight CuS4 trigonal pyramids. All Sb–S bond lengths are 2.43 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+1.75+ and one Sb5+ atom. In the second S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+1.75+ atoms.
DOI: 10.17188/1679208
title: Materials Data on Li4CrCu3O8 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: 10.17188/1679209
title: Materials Data on LiMg by Materials Project

description: LiMg is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Li is bonded to four equivalent Li and eight equivalent Mg atoms to form LiLi4Mg8 cuboctahedra that share corners with eight equivalent MgLi8Mg4 cuboctahedra, corners with ten equivalent LiLi4Mg8 cuboctahedra, edges with six equivalent LiLi4Mg8 cuboctahedra, edges with twelve equivalent MgLi8Mg4 cuboctahedra, faces with eight equivalent MgLi8Mg4 cuboctahedra, and faces with twelve equivalent LiLi4Mg8 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.09 Å) Li–Li bond lengths. There are a spread of Li–Mg bond distances ranging from 3.08–3.13 Å. Mg is bonded to eight equivalent Li and four equivalent Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with eight equivalent LiLi4Mg8 cuboctahedra, corners with ten equivalent MgLi8Mg4 cuboctahedra, edges with six equivalent MgLi8Mg4 cuboctahedra, edges with twelve equivalent LiLi4Mg8 cuboctahedra, faces with eight equivalent LiLi4Mg8 cuboctahedra, and faces with twelve equivalent MgLi8Mg4 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.12 Å) Mg–Mg bond lengths.
DOI: 10.17188/1679210
title: Materials Data on Sb5O7F by Materials Project

description: Sb5O7F crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two Sb5O7F ribbons oriented in the (0, 1, 0) direction. there are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.18 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.21 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted pentagonal planar geometry to four O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.10–2.21 Å. The Sb–F bond length is 2.12 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.25 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.32 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. F1- is bonded in a distorted single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1679211
title: Materials Data on Cs2ScInI6 by Materials Project

description: Cs2ScInI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent ScI6 octahedra, and faces with four equivalent InI6 octahedra. All Cs–I bond lengths are 4.43 Å. Sc3+ is bonded to six equivalent I1- atoms to form ScI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–I bond lengths are 2.90 Å. In1+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent ScI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.35 Å. I1- is bonded in a 2-coordinate geometry to four equivalent Cs1+, one Sc3+, and one In1+ atom.
DOI: 10.17188/1679212
title: Materials Data on HoRhO3 by Materials Project

description: HoRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.72 Å. Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of Rh–O bond distances ranging from 2.07–2.09 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ho3+ and two equivalent Rh3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OHo2Rh2 trigonal pyramids.
DOI: 10.17188/1679213
title: Materials Data on Lu5(Ge5Ir2)2 by Materials Project

description: Lu5Ir4Ge10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Ge atoms. All Lu–Ir bond lengths are 3.22 Å. There are eight shorter (2.94 Å) and four longer (3.35 Å) Lu–Ge bond lengths. In the second Lu site, Lu is bonded to four equivalent Ir and eight Ge atoms to form face-sharing LuGe8Ir4 cuboctahedra. All Lu–Ir bond lengths are 3.10 Å. There are a spread of Lu–Ge bond distances ranging from 2.92–3.09 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to four equivalent Ir and ten Ge atoms. All Lu–Ir bond lengths are 3.31 Å. There are a spread of Lu–Ge bond distances ranging from 3.26–3.39 Å. Ir is bonded in a 10-coordinate geometry to five Lu and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.47–2.57 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Lu, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.43 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to five Lu, two equivalent Ir, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Lu, two equivalent Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.84 Å.
DOI: 10.17188/1679214
title: Materials Data on Al(PbN)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: 10.17188/1679215
title: Materials Data on Mg2Ti3MoS8 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: 10.17188/1679216
title: Materials Data on SrCdGa by Materials Project

description: SrCdGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to six equivalent Cd and six equivalent Ga atoms. There are a spread of Sr–Cd bond distances ranging from 3.40–3.63 Å. There are a spread of Sr–Ga bond distances ranging from 3.36–3.65 Å. Cd is bonded in a 10-coordinate geometry to six equivalent Sr, one Cd, and three equivalent Ga atoms. The Cd–Cd bond length is 3.07 Å. There are two shorter (2.85 Å) and one longer (3.12 Å) Cd–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Sr, three equivalent Cd, and one Ga atom. The Ga–Ga bond length is 2.67 Å.
DOI: 10.17188/1679217
title: Materials Data on TlIn2Hg by Materials Project

description: HgTlIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two HgTlIn2 ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a linear geometry to two equivalent In atoms. Both Hg–In bond lengths are 3.03 Å. Tl is bonded in a linear geometry to two equivalent In atoms. Both Tl–In bond lengths are 2.95 Å. In is bonded in a linear geometry to one Hg and one Tl atom.
DOI: 10.17188/1679218
title: Materials Data on KCNO by Materials Project

description: KCNO crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent O2- atoms. All K–N bond lengths are 2.95 Å. All K–O bond lengths are 2.99 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two equivalent O2- atoms. Both C–O bond lengths are 1.18 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.25 Å. N3- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom. O2- is bonded in a single-bond geometry to four equivalent K1+ and one C4+ atom.
DOI: 10.17188/1679219
title: Materials Data on CeGa3Ag by Materials Project

description: CeAgGa3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to four equivalent Ag and twelve Ga atoms. All Ce–Ag bond lengths are 3.47 Å. There are eight shorter (3.31 Å) and four longer (3.47 Å) Ce–Ga bond lengths. Ag is bonded to four equivalent Ce and eight Ga atoms to form distorted AgCe4Ga8 cuboctahedra that share corners with four equivalent GaCe4Ga4Ag4 cuboctahedra, corners with twelve equivalent AgCe4Ga8 cuboctahedra, edges with two equivalent GaCe4Ga4Ag4 cuboctahedra, faces with four equivalent AgCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Ag4 cuboctahedra. There are four shorter (2.63 Å) and four longer (3.07 Å) Ag–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ce, two equivalent Ag, and three Ga atoms. There are one shorter (2.45 Å) and two longer (2.63 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Ce, four equivalent Ag, and four equivalent Ga atoms to form GaCe4Ga4Ag4 cuboctahedra that share corners with four equivalent AgCe4Ga8 cuboctahedra, corners with twelve equivalent GaCe4Ga4Ag4 cuboctahedra, edges with two equivalent AgCe4Ga8 cuboctahedra, faces with four equivalent AgCe4Ga8 cuboctahedra, and faces with four equivalent GaCe4Ga4Ag4 cuboctahedra.
DOI: 10.17188/1679220
title: Materials Data on Dy2Ge6Pd by Materials Project

description: Dy2PdGe6 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Dy is bonded to two equivalent Pd and ten Ge atoms to form a mixture of distorted corner, edge, and face-sharing DyGe10Pd2 cuboctahedra. There are one shorter (3.17 Å) and one longer (3.18 Å) Dy–Pd bond lengths. There are a spread of Dy–Ge bond distances ranging from 2.98–3.40 Å. Pd is bonded in a 9-coordinate geometry to four equivalent Dy and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.46–2.54 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Dy, one Pd, and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.57 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Dy, one Pd, and three Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the third Ge site, Ge is bonded in a 1-coordinate geometry to two equivalent Dy, one Pd, and three Ge atoms. The Ge–Ge bond length is 2.52 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six equivalent Dy and two Ge atoms. There are one shorter (2.55 Å) and one longer (2.70 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Dy, one Pd, and two Ge atoms. The Ge–Ge bond length is 2.48 Å.
DOI: 10.17188/1679221
title: Materials Data on Hf2SiNi3 by Materials Project

description: Hf2Ni3Si is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to nine equivalent Ni and three equivalent Si atoms. There are three shorter (2.77 Å) and six longer (2.92 Å) Hf–Ni bond lengths. All Hf–Si bond lengths are 2.91 Å. Ni is bonded to six equivalent Hf, four equivalent Ni, and two equivalent Si atoms to form NiHf6Si2Ni4 cuboctahedra that share corners with four equivalent SiHf6Ni6 cuboctahedra, corners with fourteen equivalent NiHf6Si2Ni4 cuboctahedra, edges with six equivalent NiHf6Si2Ni4 cuboctahedra, faces with six equivalent SiHf6Ni6 cuboctahedra, and faces with twelve equivalent NiHf6Si2Ni4 cuboctahedra. There are two shorter (2.49 Å) and two longer (2.50 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.42 Å. Si is bonded to six equivalent Hf and six equivalent Ni atoms to form SiHf6Ni6 cuboctahedra that share corners with twelve equivalent NiHf6Si2Ni4 cuboctahedra, edges with six equivalent SiHf6Ni6 cuboctahedra, faces with two equivalent SiHf6Ni6 cuboctahedra, and faces with eighteen equivalent NiHf6Si2Ni4 cuboctahedra.
DOI: 10.17188/1679223
title: Materials Data on Na5Lu(WO4)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: 10.17188/1679224
title: Materials Data on Co2N15O11 by Materials Project

description: (CoN2O3)2(N2)5NO3O2 crystallizes in the tetragonal P4_2nm space group. The structure is zero-dimensional and consists of four ammonia molecules, two hydrogen peroxide molecules, two nitric acid molecules, eight nitrogen molecules, and four CoN2O3 clusters. In each CoN2O3 cluster, Co+2.50+ is bonded in a distorted water-like geometry to one N+1.13+ and one O2- atom. The Co–N bond length is 1.83 Å. The Co–O bond length is 1.92 Å. There are two inequivalent N+1.13+ sites. In the first N+1.13+ site, N+1.13+ is bonded in a linear geometry to one Co+2.50+ and one O2- atom. The N–O bond length is 1.16 Å. In the second N+1.13+ site, N+1.13+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.13+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+2.50+ and one N+1.13+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.13+ atom.
DOI: 10.17188/1679225
title: Materials Data on Fe(ReN2)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