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DOE OSTI2020

Materials Data on LiCoSiO4 by Materials Project

LiCoSiO4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There is two shorter (1.85 Å) and two longer (1.87 Å) Co–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Co3+, and one Si4+ atom.

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Materials Data on LiCoGeO4 by Materials Project

LiCoGeO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with four equivalent GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent GeO4 tetrahedra. All Co–O bond lengths are 1.87 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent CoO4 tetrahedra. There is one shorter (1.77 Å) and three longer (1.78 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co3+, and one Ge4+ atom.

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Materials Data on Li2CoSiO4 by Materials Project

Li2CoSiO4 is Stannite structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There is one shorter (1.97 Å) and three longer (1.98 Å) Li–O bond length. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. All Co–O bond lengths are 2.01 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. All Si–O bond lengths are 1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Li1+, one Co2+, and one Si4+ atom to form corner-sharing OLi2CoSi tetrahedra.

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Materials Data on Co9Cu3O16 by Materials Project

Co9Cu3O16 is Spinel-like structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Co+2.89+ sites. In the first Co+2.89+ site, Co+2.89+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six CoO6 octahedra. There is one shorter (1.91 Å) and five longer (1.94 Å) Co–O bond length. In the second Co+2.89+ site, Co+2.89+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. In the third Co+2.89+ site, Co+2.89+ is bonded to four equivalent O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. All Co–O bond lengths are 1.95 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is two shorter (1.94 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to four equivalent O2- atoms to form CuO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. All Cu–O bond lengths are 1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.89+ atoms. In the second O2- site, O2- is bonded to three equivalent Co+2.89+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OCo3Cu trigonal pyramids. In the third O2- site, O2- is bonded to three Co+2.89+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OCo3Cu tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Co+2.89+ and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OCo3Cu trigonal pyramids.

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Materials Data on Li2Ti3CoO8 by Materials Project

Li2CoTi3O8 is Spinel-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are one shorter (2.00 Å) and three longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six equivalent TiO6 octahedra. All Li–O bond lengths are 2.14 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There is one shorter (1.98 Å) and three longer (1.99 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiTi2Co trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three equivalent Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OLiTi2Co trigonal pyramids and edges with three equivalent OLi2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Co trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OTi3Co trigonal pyramids.

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Materials Data on Li2CoGe3O8 by Materials Project

Li2CoGe3O8 is Spinel-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. All Li–O bond lengths are 1.97 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six equivalent GeO6 octahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Li–O bond lengths. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–66°. There is three shorter (1.98 Å) and one longer (2.01 Å) Co–O bond length. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.86–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Co2+, and two equivalent Ge4+ atoms to form distorted OLiCoGe2 trigonal pyramids that share a cornercorner with one OCoGe3 tetrahedra, corners with nine OLiCoGe2 trigonal pyramids, an edgeedge with one OCoGe3 tetrahedra, and edges with two equivalent OLiCoGe2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ge4+ atoms. In the third O2- site, O2- is bonded to two Li1+ and two equivalent Ge4+ atoms to form distorted OLi2Ge2 trigonal pyramids that share corners with two equivalent OCoGe3 tetrahedra, corners with nine OLiCoGe2 trigonal pyramids, and edges with two equivalent OLi2Ge2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Co2+ and three equivalent Ge4+ atoms to form a mixture of distorted edge and corner-sharing OCoGe3 tetrahedra.

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Materials Data on Li(CoO2)2 by Materials Project

Li(CoO2)2 is Spinel-like structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent CoO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There is two shorter (1.79 Å) and two longer (1.86 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two Co+3.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms.

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Materials Data on Li2Mn3CoO8 by Materials Project

Li2Mn3CoO8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (1.95 Å) and one longer (2.10 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, and edges with six equivalent MnO6 octahedra. There are three shorter (2.06 Å) and three longer (2.07 Å) Li–O bond lengths. Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent LiO6 octahedra and corners with nine equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are three shorter (1.94 Å) and one longer (2.06 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent Mn+3.67+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn+3.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn+3.67+, and one Co3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Co trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Mn+3.67+ and one Co3+ atom to form distorted OMn3Co trigonal pyramids that share corners with six OLiMn3 trigonal pyramids and edges with three equivalent OLiMn2Co trigonal pyramids.

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Materials Data on LiNbCoO4 by Materials Project

LiNbCoO4 is Hausmannite-derived structured and crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent NbO6 octahedra, and edges with four equivalent LiO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent LiO6 octahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There is two shorter (1.98 Å) and two longer (2.00 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLi2NbCo trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiNb2Co trigonal pyramids.

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Materials Data on Li2CoBO4 by Materials Project

Li2CoBO4 is lead oxide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four equivalent CoO4 tetrahedra, corners with four equivalent BO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent BO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.86–1.90 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with eight equivalent LiO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.50 Å) B–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Co3+, and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one B3+ atom to form corner-sharing OLi2CoB tetrahedra. In the third O2- site, O2- is bonded to two equivalent Li1+, one Co3+, and one B3+ atom to form distorted corner-sharing OLi2CoB tetrahedra.

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Materials Data on CaCo2(CuO4)2 by Materials Project

CaCo2(CuO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.45 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CuO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.69–1.79 Å. In the second Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CuO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.78–1.86 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with five CoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.10 Å. In the second Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–1.91 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co4+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co4+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co4+, and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Co4+ and one Cu3+ atom. In the fifth O2- site, O2- is bonded to two equivalent Ca2+, one Co4+, and one Cu3+ atom to form distorted edge-sharing OCa2CoCu tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Co4+, and one Cu3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one Cu3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+ and two Cu3+ atoms.

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Materials Data on CaCoSi2O7 by Materials Project

CaCoSi2O7 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.91 Å. Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.87 Å) Co–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent CoO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.70 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two equivalent CoO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+, one Co4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Co4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Ca2+ and two equivalent Si4+ atoms.

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Materials Data on La2Co2O5 by Materials Project

La2Co2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.03 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Co–O bond distances ranging from 2.01–2.29 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+ and two Co2+ atoms. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Co2+ atoms to form corner-sharing OLa2Co2 tetrahedra.

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Materials Data on Mg2Co2O5 by Materials Project

Mg2Co2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.26 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.92 Å) and four longer (1.95 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.84–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Co3+ atoms to form distorted corner-sharing OMg2Co2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Co3+ atoms to form distorted corner-sharing OMg2Co2 tetrahedra.

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Materials Data on Eu2Co2O5 by Materials Project

Eu2Co2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.32–2.89 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Co–O bond distances ranging from 1.95–2.17 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.94–2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Eu3+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Eu3+ and two Co2+ atoms. In the third O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Co2+ atoms to form corner-sharing OEu2Co2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Sm2Co2O5 by Materials Project

Sm2Co2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.77 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Co–O bond distances ranging from 2.01–2.26 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and two equivalent Co2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sm3+ and two Co2+ atoms. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Co2+ atoms to form corner-sharing OSm2Co2 tetrahedra.

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DOE OSTI2020

Materials Data on Ca2Co2O5 by Materials Project

Ca2Co2O5 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.88 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Co–O bond distances ranging from 1.92–2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+ and two Co3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Co3+ atoms to form distorted corner-sharing OCa2Co2 tetrahedra. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+ and two equivalent Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Co5O13F by Materials Project

Ba5Co5O13F crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.82–3.03 Å. The Ba–F bond length is 2.63 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.31 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.73–2.98 Å. The Ba–F bond length is 2.75 Å. There are three inequivalent Co+3.40+ sites. In the first Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form face-sharing CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.01 Å. In the second Co+3.40+ site, Co+3.40+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Co–O bond distances ranging from 1.77–1.91 Å. In the third Co+3.40+ site, Co+3.40+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra and a faceface with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–2.23 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Co+3.40+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.40+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Co+3.40+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Co+3.40+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.40+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.40+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Co+3.40+ atoms. F1- is bonded in a 3-coordinate geometry to three Ba2+ atoms.

36 MATERIALS SCIENCE↗