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DOE OSTI2020

Materials Data on Co2SnO4 by Materials Project

Co2SnO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO6 octahedra and corners with six equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are two shorter (2.02 Å) and two longer (2.04 Å) Co–O bond lengths. In the second Co2+ site, Co2+ 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 SnO6 octahedra. There are four shorter (2.11 Å) and two longer (2.18 Å) Co–O bond lengths. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.07 Å) and four longer (2.12 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+ and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded to three Co2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing OCo3Sn trigonal pyramids.

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Materials Data on Co2TcO4 by Materials Project

TcCo2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Tc4+ is bonded to six O2- atoms to form TcO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent TcO6 octahedra, and edges with four equivalent CoO6 octahedra. There are two shorter (2.02 Å) and four longer (2.07 Å) Tc–O bond lengths. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent TcO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There is two shorter (1.97 Å) and two longer (1.99 Å) Co–O bond length. In the second Co2+ site, Co2+ 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 TcO6 octahedra. There are four shorter (2.06 Å) and two longer (2.22 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Tc4+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Tc4+ and three Co2+ atoms.

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Materials Data on Ti(CoO2)2 by Materials Project

Co2TiO4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent TiO6 octahedra, and edges with four equivalent CoO6 octahedra. There is two shorter (1.97 Å) and four longer (2.01 Å) Ti–O bond length. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent TiO6 octahedra and corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is two shorter (1.97 Å) and two longer (2.02 Å) Co–O bond length. In the second Co2+ site, Co2+ 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 TiO6 octahedra. There are four shorter (2.08 Å) and two longer (2.17 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Ti4+ and two Co2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Co2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Na(CoO2)3 by Materials Project

Na(CoO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.92 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share a cornercorner with one CoO6 octahedra, corners with three equivalent CoO4 tetrahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.75–2.21 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four equivalent CoO6 octahedra and corners with three equivalent CoO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 33–71°. There are a spread of Co–O bond distances ranging from 1.79–1.96 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO4 tetrahedra, a cornercorner with one CoO5 trigonal bipyramid, and edges with two equivalent CoO5 trigonal bipyramids. There are a spread of Co–O bond distances ranging from 1.86–2.02 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and three Co+3.67+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Co+3.67+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, two Co+3.67+, and one O2- atom. The O–O bond length is 1.47 Å. In the fourth O2- site, O2- is bonded to one Na1+ and three Co+3.67+ atoms to form distorted corner-sharing ONaCo3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Co+3.67+ atoms to form distorted corner-sharing ONaCo3 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Co+3.67+, and one O2- atom.

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Materials Data on Co2NiO4 by Materials Project

NiCo2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. 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 six equivalent CoO6 octahedra and corners with six equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is two shorter (1.86 Å) and two longer (1.94 Å) Co–O bond length. In the second Co3+ site, Co3+ 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 NiO6 octahedra. There is two shorter (1.92 Å) and four longer (1.95 Å) Co–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four equivalent CoO6 octahedra. There are four shorter (2.02 Å) and two longer (2.04 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Co3+ and two equivalent Ni2+ atoms to form a mixture of distorted edge and corner-sharing OCo2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Ni2+ atom.

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Materials Data on Co2CuO4 by Materials Project

CuCo2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. 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 three equivalent CuO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is three shorter (1.94 Å) and one longer (1.99 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–1.99 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 three equivalent CuO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is three shorter (1.95 Å) and one longer (2.00 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, and edges with six equivalent CoO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Cu–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Co3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OCo3Cu trigonal pyramids. In the second O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the third O2- site, O2- is bonded to three equivalent Co3+ and one Cu2+ atom to form distorted corner-sharing OCo3Cu trigonal pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Co3+ and two Cu2+ atoms.

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Materials Data on Cs2CoSiO4 by Materials Project

Cs2CoSiO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.24 Å. Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (2.05 Å) Co–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra and an edgeedge with one CoO4 tetrahedra. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+, one Co2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+, one Co2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cs1+, one Co2+, and one Si4+ atom.

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Materials Data on La4(CoO3)3 by Materials Project

La4(CoO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.88 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.85 Å. There are two inequivalent Co2+ sites. In the first 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 1.95–2.07 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are a spread of Co–O bond distances ranging from 2.00–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four equivalent La3+ and one Co2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent 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. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Co2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Co2+ atoms.

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Materials Data on Ba2Co4ClO7 by Materials Project

Ba2Co4ClO7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- and one Cl1- atom. There are three shorter (2.78 Å) and six longer (2.90 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to three equivalent O2- and four equivalent Cl1- atoms. All Ba–O bond lengths are 2.57 Å. There are one shorter (3.27 Å) and three longer (3.41 Å) Ba–Cl bond lengths. There are four inequivalent Co+2.75+ sites. In the first Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent CoO4 tetrahedra, and edges with three equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are three shorter (1.89 Å) and three longer (2.14 Å) Co–O bond lengths. In the second Co+2.75+ site, Co+2.75+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There is three shorter (1.89 Å) and one longer (1.97 Å) Co–O bond length. In the third Co+2.75+ site, Co+2.75+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 11°. All Co–O bond lengths are 1.99 Å. In the fourth Co+2.75+ site, Co+2.75+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO4 tetrahedra and edges with eight CoO6 octahedra. There is four shorter (1.92 Å) and two longer (1.93 Å) Co–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Co+2.75+ atoms. In the second O2- site, O2- is bonded to one Ba2+ and four Co+2.75+ atoms to form distorted OBaCo4 trigonal bipyramids that share a cornercorner with one ClBa5 trigonal bipyramid, corners with three equivalent OBaCo4 trigonal bipyramids, corners with two equivalent OCo4 trigonal pyramids, edges with six equivalent OBaCo4 trigonal bipyramids, and an edgeedge with one OCo4 trigonal pyramid. In the third O2- site, O2- is bonded to four Co+2.75+ atoms to form distorted OCo4 trigonal pyramids that share corners with six equivalent OBaCo4 trigonal bipyramids, corners with three equivalent OCo4 trigonal pyramids, and edges with three equivalent OBaCo4 trigonal bipyramids. Cl1- is bonded to five Ba2+ atoms to form distorted ClBa5 trigonal bipyramids that share corners with three equivalent OBaCo4 trigonal bipyramids, corners with six equivalent ClBa5 trigonal bipyramids, and edges with three equivalent ClBa5 trigonal bipyramids.

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Materials Data on Co5CuO8 by Materials Project

Co5CuO8 is Spinel-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent CoO6 octahedra. There is four shorter (1.92 Å) and two longer (1.95 Å) Co–O bond length. In the second Co+2.80+ site, Co+2.80+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There is three shorter (1.94 Å) and one longer (1.98 Å) Co–O bond length. Cu2+ is bonded to six equivalent O2- atoms to form CuO6 octahedra that share corners with six equivalent CoO4 tetrahedra and edges with six equivalent CoO6 octahedra. All Cu–O bond lengths are 2.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co+2.80+ and one Cu2+ atom. In the second O2- site, O2- is bonded to four Co+2.80+ atoms to form distorted corner-sharing OCo4 trigonal pyramids.

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Materials Data on Co2CuO4 by Materials Project

CuCo2O4 is Spinel-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. 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 six equivalent CoO6 octahedra and corners with six equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is two shorter (1.93 Å) and two longer (1.97 Å) Co–O bond length. In the second Co3+ site, Co3+ 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 CuO6 octahedra. There is two shorter (1.92 Å) and four longer (1.94 Å) Co–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent CoO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent CoO6 octahedra. There are four shorter (1.99 Å) and two longer (2.03 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Co3+ and two equivalent Cu2+ atoms to form a mixture of distorted corner and edge-sharing OCo2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Cu2+ atom.

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Materials Data on Li2Ti3CoO8 by Materials Project

Li2CoTi3O8 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.00 Å) and one longer (2.03 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. There are three shorter (2.09 Å) and three longer (2.12 Å) Li–O bond lengths. 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 1.93–2.06 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 58–59°. There are three shorter (1.97 Å) and one longer (2.04 Å) Co–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with eleven OTi3Co trigonal pyramids and edges with two equivalent OLi2Ti2 trigonal pyramids. In the third 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 fourth O2- site, O2- is bonded to three equivalent Ti4+ and one Co2+ atom to form distorted OTi3Co trigonal pyramids that share corners with nine OLi2Ti2 trigonal pyramids and edges with three equivalent OLiTi2Co trigonal pyramids.

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Materials Data on Li2Cr3CoO8 by Materials Project

Li2Cr3CoO8 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There is one shorter (1.98 Å) and three longer (2.00 Å) Li–O bond length. 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 CrO6 octahedra. There are three shorter (2.08 Å) and three longer (2.11 Å) Li–O bond lengths. Cr4+ is bonded to six O2- atoms to form CrO6 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 CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.03 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There is three shorter (1.97 Å) and one longer (1.99 Å) Co–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three equivalent Cr4+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Cr4+ atoms to form distorted OLi2Cr2 trigonal pyramids that share corners with eleven OCr3Co trigonal pyramids and edges with two equivalent OLi2Cr2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr4+, and one Co2+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Co trigonal pyramids. In the fourth O2- site, O2- is bonded to three equivalent Cr4+ and one Co2+ atom to form distorted OCr3Co trigonal pyramids that share corners with nine OLi2Cr2 trigonal pyramids and edges with three equivalent OLiCr2Co trigonal pyramids.

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Materials Data on LiCoPO4 by Materials Project

LiCoPO4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CoO4 tetrahedra and corners with four equivalent PO4 tetrahedra. All Li–O bond lengths are 2.03 Å. Co2+ is bonded to four equivalent O2- atoms to form CoO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent PO4 tetrahedra. All Co–O bond lengths are 2.00 Å. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent CoO4 tetrahedra. All P–O bond lengths are 1.55 Å. O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom.

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Materials Data on Li2Co2P2O9 by Materials Project

Li2Co2P2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.77–1.95 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CoO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Co3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co3+ and one P5+ atom.

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Materials Data on LiCoSiO4 by Materials Project

LiCoSiO4 crystallizes in the orthorhombic Pna2_1 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 SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 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 SiO4 tetrahedra. There is three shorter (1.87 Å) and one longer (1.88 Å) Co–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent CoO4 tetrahedra. There is three shorter (1.64 Å) and one 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 trigonal non-coplanar geometry to one Li1+, one Co3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoSiO4 by Materials Project

LiCoSiO4 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 SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.09 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 three shorter (1.87 Å) and one longer (1.88 Å) Co–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent CoO4 tetrahedra. There is two shorter (1.64 Å) and two 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 non-coplanar geometry to one Li1+, one Co3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoSiO4 by Materials Project

LiCoSiO4 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 SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.13 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 are a spread of Co–O bond distances ranging from 1.84–1.88 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent CoO4 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 non-coplanar 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 planar geometry to one Li1+, one Co3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗