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DOE OSTI2020

Materials Data on LiV2CoO6 by Materials Project

LiV2CoO6 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one LiV2CoO6 ribbon oriented in the (1, 1, 1) direction. Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.11 Å. There are two inequivalent V+4.50+ sites. In the first V+4.50+ site, V+4.50+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.41 Å) V–O bond length. In the second V+4.50+ site, V+4.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.50–2.08 Å. Co2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.30 Å) and one longer (1.50 Å) Co–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one V+4.50+ and one Co2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two V+4.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.50+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Li1+ and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one V+4.50+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4V3CoO8 by Materials Project

Li4V3CoO8 is alpha Po-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are two shorter (2.14 Å) and four longer (2.18 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Li–O bond distances ranging from 2.20–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.13–2.21 Å. There are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of V–O bond distances ranging from 1.97–2.03 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are two shorter (2.02 Å) and four longer (2.07 Å) V–O bond lengths. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Co–O bond distances ranging from 2.09–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three V+3.33+ atoms to form OLi3V3 octahedra that share corners with six equivalent OLi3V3 octahedra and edges with twelve OLi3V2Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two V+3.33+, and one Co2+ atom to form OLi3V2Co octahedra that share corners with six equivalent OLi3V2Co octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to three Li1+, two V+3.33+, and one Co2+ atom to form OLi3V2Co octahedra that share corners with six equivalent OLi3V2Co octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to three Li1+, two V+3.33+, and one Co2+ atom to form OLi3V2Co octahedra that share corners with six equivalent OLi3V2Co octahedra and edges with twelve OLi3V3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2VCoO4 by Materials Project

Li2VCoO4 is Caswellsilverite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are four shorter (2.18 Å) and two longer (2.28 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 six equivalent CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are two shorter (2.07 Å) and four longer (2.13 Å) Li–O bond lengths. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There is two shorter (1.91 Å) and four longer (2.03 Å) V–O bond length. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four equivalent VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are four shorter (2.09 Å) and two longer (2.13 Å) Co–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent V4+, and one Co2+ atom to form a mixture of corner and edge-sharing OLi3V2Co octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, one V4+, and two equivalent Co2+ atoms to form OLi3VCo2 octahedra that share corners with six equivalent OLi3VCo2 octahedra and edges with twelve OLi3V2Co octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2V3CoO8 by Materials Project

Li2V3CoO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There is three shorter (1.99 Å) and one longer (2.00 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. There are twelve inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.03 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.05 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.10 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.85–2.03 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.09 Å. In the seventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the eighth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.01 Å. In the ninth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.06 Å. In the tenth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.08 Å. In the eleventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.10 Å. In the twelfth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.06 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.98 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–1.99 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Co2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Co2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Co2+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Co2+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Co2+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co tetrahedra. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Co2+ atom. In the twenty-ninth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co tetrahedra. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the thirty-first O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co tetrahedra. In the thirty-second O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4V5Co3O16 by Materials Project

Li4V5Co3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO6 octahedra and corners with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with five VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Li–O bond distances ranging from 1.83–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO6 octahedra, corners with four VO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 61–68°. There are a spread of Li–O bond distances ranging from 1.84–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CoO6 octahedra and corners with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. There are five inequivalent V+4.40+ sites. In the first V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.83–2.21 Å. In the second V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of V–O bond distances ranging from 1.81–2.21 Å. In the third V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one VO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.86–2.27 Å. In the fourth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–O bond distances ranging from 1.78–2.21 Å. In the fifth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 1.79–2.21 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CoO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.99–2.20 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CoO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Co–O bond distances ranging from 1.98–2.20 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, edges with five VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Co–O bond distances ranging from 2.00–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Co2+ atom. In the second O2- site, O2- is bonded to one Li1+, one V+4.40+, and two Co2+ atoms to form distorted corner-sharing OLiVCo2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.40+, and two Co2+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V+4.40+, and two Co2+ atoms to form corner-sharing OLiVCo2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.40+, and one Co2+ atom to form corner-sharing OLiV2Co tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.40+, and two Co2+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+4.40+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, two V+4.40+, and one Co2+ atom to form distorted OLiV2Co tetrahedra that share corners with three OLiV2Co tetrahedra and an edgeedge with one OLiV3 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+4.40+, and one Co2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+ and three V+4.40+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Co2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2VCo3O8 by Materials Project

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

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on LiVCoO4 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2V3CoO8 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2V5CoO12 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3V3CoO8 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2V3CoO8 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2VCoO4 by Materials Project

Li2VCoO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CoO6 octahedra, edges with three VO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.10–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four VO6 octahedra, edges with two equivalent VO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CoO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three CoO6 octahedra, edges with three VO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two VO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of V–O bond distances ranging from 1.90–2.05 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two VO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of V–O bond distances ranging from 1.93–2.06 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO6 octahedra, edges with two VO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of V–O bond distances ranging from 1.91–2.06 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two CoO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 2.09–2.14 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two CoO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 2.09–2.13 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two CoO6 octahedra, edges with four VO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Co–O bond distances ranging from 2.09–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two V4+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi3V2Co octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the second O2- site, O2- is bonded to three Li1+, one V4+, and two Co2+ atoms to form OLi3VCo2 octahedra that share corners with six OLi3VCo2 octahedra and edges with twelve OLi3V2Co octahedra. The corner-sharing octahedra tilt angles range from 5–7°. In the third O2- site, O2- is bonded to three Li1+, two V4+, and one Co2+ atom to form OLi3V2Co octahedra that share corners with six OLi3VCo2 octahedra and edges with twelve OLi3V2Co octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O2- site, O2- is bonded to three Li1+, one V4+, and two Co2+ atoms to form OLi3VCo2 octahedra that share corners with six OLi3VCo2 octahedra and edges with twelve OLi3V2Co octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fifth O2- site, O2- is bonded to three Li1+, two V4+, and one Co2+ atom to form OLi3V2Co octahedra that share corners with six OLi3VCo2 octahedra and edges with twelve OLi3V2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the sixth O2- site, O2- is bonded to three Li1+, one V4+, and two Co2+ atoms to form OLi3VCo2 octahedra that share corners with six OLi3VCo2 octahedra and edges with twelve OLi3V2Co octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the seventh O2- site, O2- is bonded to three Li1+, one V4+, and two Co2+ atoms to form a mixture of edge and corner-sharing OLi3VCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the eighth O2- site, O2- is bonded to three Li1+, two V4+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi3V2Co octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the ninth O2- site, O2- is bonded to three Li1+, one V4+, and two Co2+ atoms to form OLi3VCo2 octahedra that share corners with six OLi3V2Co octahedra and edges with twelve OLi3VCo2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the tenth O2- site, O2- is bonded to three Li1+, two V4+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi3V2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eleventh O2- site, O2- is bonded to three Li1+, one V4+, and two Co2+ atoms to form OLi3VCo2 octahedra that share corners with six OLi3V2Co octahedra and edges with twelve OLi3VCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the twelfth O2- site, O2- is bonded to three Li1+, two V4+, and one Co2+ atom to form a mixture of edge and corner-sharing OLi3V2Co octahedra. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li4V5Co3O16 by Materials Project

Li4V5Co3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO6 octahedra and corners with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with five VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Li–O bond distances ranging from 1.84–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO6 octahedra, corners with four VO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 61–68°. There are a spread of Li–O bond distances ranging from 1.84–2.05 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CoO6 octahedra and corners with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There is three shorter (1.96 Å) and one longer (1.98 Å) Li–O bond length. There are five inequivalent V+4.40+ sites. In the first V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of V–O bond distances ranging from 1.88–2.21 Å. In the second V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–O bond distances ranging from 1.81–2.20 Å. In the third V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one VO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.86–2.25 Å. In the fourth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–O bond distances ranging from 1.78–2.22 Å. In the fifth V+4.40+ site, V+4.40+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 1.80–2.17 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CoO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.99–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent CoO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–O bond distances ranging from 1.98–2.19 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four LiO4 tetrahedra, edges with five VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Co–O bond distances ranging from 2.03–2.12 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Co2+ atom. In the second O2- site, O2- is bonded to one Li1+, one V+4.40+, and two Co2+ atoms to form distorted corner-sharing OLiVCo2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.40+, and two Co2+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V+4.40+, and two Co2+ atoms to form corner-sharing OLiVCo2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.40+, and one Co2+ atom to form corner-sharing OLiV2Co tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.40+, and two Co2+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+4.40+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, two V+4.40+, and one Co2+ atom to form distorted OLiV2Co tetrahedra that share corners with three OLiV2Co tetrahedra and an edgeedge with one OLiV3 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V+4.40+, and one Co2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+ and three V+4.40+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+4.40+, and one Co2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020