cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704212
title: Materials Data on K3FeMo4O15 by Materials Project

description: K3FeMo4O15 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.37 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.46 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.22 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.75–1.95 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Mo–O bond distances ranging from 1.75–1.90 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo6+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Mo6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom.
DOI: 10.17188/1704213
title: Materials Data on Nb5Ni(B2Ru5)2 by Materials Project

description: Nb5Ni(Ru5B2)2 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 12-coordinate geometry to ten Ru and three equivalent B atoms. There are a spread of Nb–Ru bond distances ranging from 2.79–2.97 Å. There are a spread of Nb–B bond distances ranging from 2.64–2.95 Å. In the second Nb site, Nb is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Nb–Ru bond lengths are 2.64 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Nb and four equivalent B atoms. All Ru–B bond lengths are 2.23 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four equivalent Nb, two equivalent Ni, and two equivalent B atoms. Both Ru–Ni bond lengths are 2.58 Å. Both Ru–B bond lengths are 2.15 Å. In the third Ru site, Ru is bonded in a 8-coordinate geometry to six Nb and two equivalent B atoms. Both Ru–B bond lengths are 2.21 Å. Ni is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. B is bonded in a 6-coordinate geometry to three equivalent Nb and six Ru atoms.
DOI: 10.17188/1704214
title: Materials Data on Li3(FeO3)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: 10.17188/1704215
title: Materials Data on Fe2OF3 by Materials Project

description: Fe2OF3 is zeta iron carbide-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are one shorter (2.10 Å) and one longer (2.13 Å) Fe–O bond lengths. There are a spread of Fe–F bond distances ranging from 2.15–2.17 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to two O2- and four F1- atoms to form a mixture of edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 43–50°. There is one shorter (1.92 Å) and one longer (1.93 Å) Fe–O bond length. There are two shorter (2.05 Å) and two longer (2.10 Å) Fe–F bond lengths. In the third Fe+2.50+ site, Fe+2.50+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeF6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Fe–O bond lengths are 1.98 Å. There are two shorter (2.04 Å) and two longer (2.06 Å) Fe–F bond lengths. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeO2F4 octahedra and edges with two equivalent FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. The Fe–O bond length is 1.90 Å. There are a spread of Fe–F bond distances ranging from 2.09–2.11 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to six F1- atoms to form a mixture of edge and corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–F bond distances ranging from 1.96–2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.50+ atoms. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to three Fe+2.50+ atoms.
DOI: 10.17188/1704216
title: Materials Data on CaLu2(GeO3)4 by Materials Project

description: CaLu2(GeO3)4 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.29 Å) and two longer (2.55 Å) Ca–O bond lengths. There are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with eight equivalent GeO4 tetrahedra. There are four shorter (2.16 Å) and two longer (2.40 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.28 Å) and four longer (2.39 Å) Lu–O bond lengths. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent CaO6 octahedra, corners with two equivalent LuO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Ge–O bond distances ranging from 1.73–1.85 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Lu3+ and two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Lu3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Lu3+ and one Ge4+ atom.
DOI: 10.17188/1704217
title: Materials Data on SrYb3 by Materials Project

description: SrYb3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sr is bonded in a distorted body-centered cubic geometry to fourteen Yb atoms. There are eight shorter (3.80 Å) and six longer (4.39 Å) Sr–Yb bond lengths. There are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Yb atoms. All Yb–Yb bond lengths are 3.80 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to six equivalent Sr and eight equivalent Yb atoms.
DOI: 10.17188/1704218
title: Materials Data on Li3V3P8O29 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: 10.17188/1704219
title: Materials Data on NiPSe3 by Materials Project

description: NiPSe3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one NiPSe3 sheet oriented in the (0, 0, 1) direction. Ni1+ is bonded to six equivalent Se2- atoms to form edge-sharing NiSe6 octahedra. There are four shorter (2.50 Å) and two longer (2.51 Å) Ni–Se bond lengths. P5+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.25 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni1+ and one P5+ atom.
DOI: 10.17188/1704220
title: Materials Data on Li3B by Materials Project

description: Li3B is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent Li1+ and four equivalent B3- atoms to form LiLi4B4 tetrahedra that share corners with eight equivalent LiLi8B4 cuboctahedra, corners with eight equivalent LiLi4B4 tetrahedra, edges with four equivalent LiLi8B4 cuboctahedra, edges with twelve equivalent LiLi4B4 tetrahedra, and faces with six equivalent LiLi4B4 tetrahedra. All Li–Li bond lengths are 2.45 Å. All Li–B bond lengths are 2.45 Å. In the second Li1+ site, Li1+ is bonded to eight equivalent Li1+ and four equivalent B3- atoms to form LiLi8B4 cuboctahedra that share corners with four equivalent LiLi8B4 cuboctahedra, corners with sixteen equivalent LiLi4B4 tetrahedra, edges with eight equivalent LiLi8B4 cuboctahedra, edges with eight equivalent LiLi4B4 tetrahedra, and faces with four equivalent LiLi8B4 cuboctahedra. All Li–B bond lengths are 2.78 Å. B3- is bonded in a body-centered cubic geometry to twelve Li1+ atoms.
DOI: 10.17188/1704222
title: Materials Data on LiCrP2O7 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: 10.17188/1704223
title: Materials Data on CrH3 by Materials Project

description: CrH3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr3+ is bonded to twelve equivalent H1- atoms to form a mixture of face and corner-sharing CrH12 cuboctahedra. All Cr–H bond lengths are 1.95 Å. H1- is bonded in a square co-planar geometry to four equivalent Cr3+ atoms.
DOI: 10.17188/1704224
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.63–2.96 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.21 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.96 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.21 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to three equivalent Mg2+ and four Si+1.33- atoms. There are one shorter (2.45 Å) and one longer (2.65 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to three equivalent Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.66 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms.
DOI: 10.17188/1704225
title: Materials Data on K3Gd(BH4)6 by Materials Project

description: K3Gd(BH4)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to seven H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.55–2.92 Å. In the second K1+ site, K1+ is bonded to six H+0.50+ atoms to form distorted KH6 octahedra that share corners with six BH4 tetrahedra. There are a spread of K–H bond distances ranging from 2.68–2.85 Å. Gd3+ is bonded to twelve H+0.50+ atoms to form distorted GdH12 cuboctahedra that share corners with two equivalent BH4 tetrahedra, edges with two equivalent BH4 tetrahedra, and faces with two equivalent BH4 tetrahedra. There are a spread of Gd–H bond distances ranging from 2.23–2.41 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one KH6 octahedra and an edgeedge with one GdH12 cuboctahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one GdH12 cuboctahedra and a cornercorner with one KH6 octahedra. The corner-sharing octahedral tilt angles are 75°. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the third B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one KH6 octahedra and a faceface with one GdH12 cuboctahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of B–H bond distances ranging from 1.20–1.24 Å. There are twelve inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two K1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Gd3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted bent 120 degrees geometry to one Gd3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Gd3+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two K1+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Gd3+ and one B3- atom.
DOI: 10.17188/1704226
title: Materials Data on NbFe5(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: 10.17188/1704227
title: Materials Data on ZrW2O11 by Materials Project

description: ZrW2O11 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Zr is bonded in a pentagonal bipyramidal geometry to seven O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.23 Å. W is bonded in a 6-coordinate geometry to six O atoms. There are a spread of W–O bond distances ranging from 1.76–2.21 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Zr and one W atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one W atom. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to one Zr and two equivalent W atoms. In the fourth O site, O is bonded in a single-bond geometry to one W atom. In the fifth O site, O is bonded in a linear geometry to one Zr and one W atom. In the sixth O site, O is bonded in a single-bond geometry to one W atom.
DOI: 10.17188/1704228
title: Materials Data on GePbN2 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: 10.17188/1704229
title: Materials Data on Cu(NO)3 by Materials Project

description: CuN3O3 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of two copper, diamminebis(nitrato-kappao)- molecules and two copper;azanide molecules.
DOI: 10.17188/1704230
title: Materials Data on CaLaFeWO6 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: 10.17188/1704231
title: Materials Data on BaCaBiF7 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: 10.17188/1704233
title: Materials Data on Ca3ScFe(SiO4)3 by Materials Project

description: Ca3ScFe(SiO4)3 crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.55 Å. Sc3+ is bonded to six equivalent O2- atoms to form ScO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Sc–O bond lengths are 2.09 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent SiO4 tetrahedra. All Fe–O bond lengths are 2.02 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Sc3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Fe3+, and one Si4+ atom.
DOI: 10.17188/1704234
title: Materials Data on Li2Mn2CoO8 by Materials Project

description: Li2Mn2CoO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CoO6 octahedra and corners with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. Mn5+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent CoO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.96 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO4 tetrahedra and edges with four equivalent MnO6 octahedra. There is four shorter (1.85 Å) and two longer (1.95 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Mn5+ atoms. In the second O2- site, O2- is bonded to one Li1+, two equivalent Mn5+, and one Co4+ atom to form distorted corner-sharing OLiMn2Co trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn5+, and one Co4+ atom.