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Materials Data on La7SmCo6(CuO10)2 by Materials Project

SmLa7Co6(CuO10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.67 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.65 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.64 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.74 Å. There are twenty-eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.78 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 2.36–3.00 Å. In the third 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 2.37–2.93 Å. In the fourth 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 2.36–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.73 Å. In the sixth 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 2.37–2.93 Å. In the seventh 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 2.38–2.92 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.77 Å. In the ninth 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 2.35–2.97 Å. In the tenth 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 2.36–3.06 Å. In the eleventh 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 2.37–2.93 Å. In the twelfth 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 2.37–2.99 Å. In the thirteenth 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 2.33–3.04 Å. In the fourteenth 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 2.32–3.00 Å. In the fifteenth 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 2.36–2.93 Å. In the sixteenth 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 2.37–2.93 Å. In the seventeenth 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 2.35–2.97 Å. In the eighteenth 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 2.32–2.90 Å. In the nineteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.81 Å. In the twentieth 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 2.38–2.92 Å. In the twenty-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 2.38–2.92 Å. In the twenty-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 2.35–2.96 Å. In the twenty-third 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 2.33–2.91 Å. In the twenty-fourth 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 2.34–3.02 Å. In the twenty-fifth 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 2.35–2.92 Å. In the twenty-sixth 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 2.34–3.00 Å. In the twenty-seventh 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 2.36–2.92 Å. In the twenty-eighth 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 2.34–3.03 Å. There are twenty-four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Co–O bond distances ranging from 1.99–2.32 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Co–O bond distances ranging from 1.99–2.32 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 2.01–2.28 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Co–O bond distances ranging from 1.98–2.28 Å. In the ninth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Co–O bond distances ranging from 1.93–2.05 Å. In the tenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. In the eleventh Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the twelfth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the thirteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Co–O bond distances ranging from 1.93–2.07 Å. In the fourteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. In the fifteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Co–O bond distances ranging from 1.93–2.05 Å. In the sixteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. In the seventeenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Co–O bond distances ranging from 1.97–2.05 Å. In the eighteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the nineteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CuO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the twentieth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the twenty-first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of Co–O bond distances ranging from 1.93–2.0

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3Co7CuO20 by Materials Project

Sm3La5Co7CuO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.69 Å. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.72 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.30–2.70 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.69 Å. In the fifth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.75 Å. In the sixth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.78 Å. In the seventh Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.28–2.73 Å. In the eighth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.68 Å. In the ninth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.74 Å. In the tenth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.76 Å. In the eleventh Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.95 Å. In the twelfth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.71 Å. There are twenty 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 2.36–2.95 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 2.36–2.94 Å. In the third 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 2.37–2.95 Å. In the fourth 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 2.34–2.94 Å. In the fifth 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 2.36–2.95 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.85 Å. In the seventh 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 2.35–2.94 Å. In the eighth 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 2.36–2.93 Å. In the ninth 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 2.36–2.90 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.09 Å. In the eleventh 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 2.37–2.96 Å. In the twelfth 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 2.35–3.05 Å. In the thirteenth 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 2.35–2.93 Å. In the fourteenth 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 2.37–2.93 Å. In the fifteenth 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 2.37–2.95 Å. In the sixteenth 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 2.36–2.93 Å. In the seventeenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.80 Å. In the eighteenth 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 2.36–2.94 Å. In the nineteenth 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 2.32–2.98 Å. In the twentieth 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 2.36–2.92 Å. There are twenty-eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 1.99–2.29 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 1.98–2.29 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–18°. There are a spread of Co–O bond distances ranging from 1.99–2.29 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with three CoO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Co–O bond distances ranging from 2.00–2.29 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–20°. There are a spread of Co–O bond distances ranging from 2.00–2.27 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 2.00–2.27 Å. In the ninth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–17°. There are a spread of Co–O bond distances ranging from 1.99–2.26 Å. In the tenth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with three CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the eleventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Co–O bond distances ranging from 1.99–2.28 Å. In the twelfth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Co–O bond distances ranging from 1.98–2.30 Å. In the thirteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Co–O bond distances ranging from 1.91–2.06 Å. In the fourteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Co–O bond distances ranging from 1.95–2.06 Å. In the fifteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Co–O bond distances ranging from 1.92–2.07 Å. In the sixteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Co–O bond distances ranging from 1.96–2.05 Å. In the seventeenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Co–O bond distances ranging from 1.91–2.06 Å. In the eighteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the nineteenth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of Co–O bond distances ranging from 1.95–2.05 Å. In the twentieth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CuO6 octahedra, and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. In the twenty-first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Co–O bond distances ranging from 1.95–2.06 Å. In the twenty-second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Co–O bond distances ranging from 1.96

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4CoO4 by Materials Project

Li4CoO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with five LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.51 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CoO4 tetrahedra, corners with three LiO4 trigonal pyramids, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.28 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with four LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CoO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.15 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with eight LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four CoO4 tetrahedra, corners with three LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with three LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with seven LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.28 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with three LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four LiO4 tetrahedra, corners with four CoO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.92–2.09 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two CoO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, an edgeedge with one CoO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.89–2.31 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent CoO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one CoO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.88–2.04 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with seven LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and edges with two LiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.79–1.84 Å. In the second Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Co–O bond distances ranging from 1.72–1.86 Å. In the third Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.82–1.93 Å. In the fourth Co4+ site, Co4+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.71–1.85 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Co4+ atom to form distorted OLi4Co trigonal bipyramids that share a cornercorner with one OLi5Co octahedra, corners with two equivalent OLi4Co trigonal bipyramids, a cornercorner with one OLi3Co trigonal pyramid, and edges with two OLi5Co octahedra. The corner-sharing octahedral tilt angles are 55°. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Co4+ atom. In the third O2- site, O2- is bonded to three Li1+ and one Co4+ atom to form OLi3Co trigonal pyramids that share a cornercorner with one OLi5Co octahedra, corners with two OLi4Co trigonal bipyramids, and an edgeedge with one OLi4Co trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. In the fourth O2- site, O2- is bonded to four Li1+ and one Co4+ atom to form distorted OLi4Co trigonal bipyramids that share a cornercorner with one OLi5Co octahedra, corners with two equivalent OLi4Co trigonal bipyramids, a cornercorner with one OLi3Co trigonal pyramid, and an edgeedge with one OLi3Co trigonal pyramid. The corner-sharing octahedral tilt angles are 61°. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Co4+ atom. In the sixth O2- site, O2- is bonded in a see-saw-like geometry to three Li1+ and one Co4+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Li1+ and one Co4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Co4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Co4+ atom. In the tenth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form distorted OLi5Co octahedra that share a cornercorner with one OLi4Co trigonal bipyramid, a cornercorner with one OLi3Co trigonal pyramid, and edges with three OLi5Co octahedra. In the eleventh O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form distorted OLi5Co octahedra that share corners with two equivalent OLi5Co octahedra, edges with three OLi5Co octahedra, and an edgeedge with one OLi4Co trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–61°. In the twelfth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share a cornercorner with one OLi4Co trigonal bipyramid, edges with three OLi5Co octahedra, and an edgeedge with one OLi4Co trigonal bipyramid. In the thirteenth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form a mixture of distorted edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 55–61°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Co4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Co4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co29O40 by Materials Project

Co29O40 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-nine inequivalent Co+2.76+ sites. In the first Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There is one shorter (1.94 Å) and three longer (1.96 Å) Co–O bond length. In the second Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.07 Å. In the third Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.12 Å. In the fourth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Co–O bond distances ranging from 1.94–1.96 Å. In the fifth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.12 Å. In the sixth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.10 Å. In the seventh Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.09 Å. In the eighth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.06 Å. In the ninth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the tenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.07 Å. In the eleventh Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.07 Å. In the twelfth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. In the thirteenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.09 Å. In the fourteenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.96 Å. In the fifteenth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Co–O bond distances ranging from 1.94–1.96 Å. In the sixteenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.08 Å. In the seventeenth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the eighteenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.08 Å. In the nineteenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the twentieth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.06 Å. In the twenty-first Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.07 Å. In the twenty-second Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–2.07 Å. In the twenty-third Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Co–O bond distances ranging from 1.97–2.00 Å. In the twenty-fourth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.15 Å. In the twenty-fifth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–2.12 Å. In the twenty-sixth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.96 Å. In the twenty-seventh Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There is three shorter (1.96 Å) and one longer (1.99 Å) Co–O bond length. In the twenty-eighth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the twenty-ninth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Co–O bond distances ranging from 1.95–1.99 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co+2.76+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.76+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.76+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the eighth O2- site, O2- is bonded to four Co+2.76+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Co+2.76+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Co+2.76+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.76+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.76+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-fourth O2- site, O2- is bonded to four Co+2.76+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the thirty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the fortieth O2- site, O2- is bonded to four Co+2.76+ atoms to form distorted corner-sharing OCo4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCo3(SiO4)2 by Materials Project

LiCo3(SiO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.42 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four CoO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.39 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. There are nine inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two CoO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–1.99 Å. In the third Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three CoO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.89–1.99 Å. In the fourth Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.87–2.00 Å. In the fifth Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.90–2.02 Å. In the sixth Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.03 Å. In the seventh Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.96–2.03 Å. In the eighth Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one CoO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.86–1.95 Å. In the ninth Co+2.33+ site, Co+2.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Co–O bond distances ranging from 1.91–2.05 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CoO4 tetrahedra and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CoO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six CoO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six CoO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with five CoO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with seven CoO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Co+2.33+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co+2.33+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Co+2.33+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Co7CuO20 by Materials Project

Sr6Ca2Co7CuO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.17 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.06 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.15 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.13 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.07 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.07 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.01 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.14 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.93 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.93 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.02 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.09 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.01 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.64 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.86 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.09 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.18 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.05 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.03 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.10 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.92 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.05 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.99 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.98 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.57 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.84 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.83 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.91 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.68 Å. There are twenty-eight inequivalent Co+3.14+ sites. In the first Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–13°. There are a spread of Co–O bond distances ranging from 1.91–2.31 Å. In the second Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Co–O bond distances ranging from 1.84–2.44 Å. In the third Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Co–O bond distances ranging from 1.85–2.38 Å. In the fourth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Co–O bond distances ranging from 1.86–2.48 Å. In the fifth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Co–O bond distances ranging from 1.85–2.28 Å. In the sixth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.86–2.29 Å. In the seventh Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Co–O bond distances ranging from 1.93–2.20 Å. In the eighth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 1.96–2.36 Å. In the ninth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Co–O bond distances ranging from 1.83–2.36 Å. In the tenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Co–O bond distances ranging from 1.89–2.40 Å. In the eleventh Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Co–O bond distances ranging from 1.89–2.24 Å. In the twelfth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.91–2.38 Å. In the thirteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Co–O bond distances ranging from 1.82–2.52 Å. In the fourteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Co–O bond distances ranging from 1.91–2.40 Å. In the fifteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.84–2.31 Å. In the sixteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.89–2.38 Å. In the seventeenth Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Co–O bond distances ranging from 1.81–1.94 Å. In the eighteenth Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of Co–O bond distances ranging from 1.82–1.92 Å. In the nineteenth Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of Co–O bond distances ranging from 1.81–1.95 Å. In the twentieth Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. In the twenty-first Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–33°. There are a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Ca4Co7CuO20 by Materials Project

Sr4Ca4Co7CuO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.16 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.14 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.13 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.05 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.08 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.09 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.95 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.09 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.02 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.02 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.08 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.18 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.16 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.15 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.88 Å. There are sixteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.87 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.85 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.94 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.61 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.96 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.79 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.72 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.67 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.60 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.92 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.58 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.99 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.96 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.90 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.86 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.84 Å. There are twenty-eight inequivalent Co+3.14+ sites. In the first Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Co–O bond distances ranging from 1.84–2.30 Å. In the second Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Co–O bond distances ranging from 1.93–2.32 Å. In the third Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Co–O bond distances ranging from 1.82–2.40 Å. In the fourth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Co–O bond distances ranging from 1.86–2.36 Å. In the fifth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Co–O bond distances ranging from 1.90–2.17 Å. In the sixth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Co–O bond distances ranging from 1.91–2.27 Å. In the seventh Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.84–2.23 Å. In the eighth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.87–2.35 Å. In the ninth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Co–O bond distances ranging from 1.84–2.35 Å. In the tenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Co–O bond distances ranging from 1.89–2.44 Å. In the eleventh Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.84–2.18 Å. In the twelfth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Co–O bond distances ranging from 1.91–2.30 Å. In the thirteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.92–2.38 Å. In the fourteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 1.89–2.51 Å. In the fifteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Co–O bond distances ranging from 1.84–2.19 Å. In the sixteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.83–2.35 Å. In the seventeenth Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of Co–O bond distances ranging from 1.80–1.95 Å. In the eighteenth Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–33°. There is two shorter (1.82 Å) and two longer (1.92 Å) Co–O bond length. In the nineteenth Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the twentieth Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–36°. There are a spread of Co–O bond distances ranging from 1.81–1.96 Å. In the twenty-first Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–31°. There are a spr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca6Co7CuO20 by Materials Project

Sr2Ca6Co7CuO20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.13 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.85 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.13 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.07 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.10 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.13 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.83 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.85 Å. There are twenty-four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.80 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.89 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.90 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.86 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.67 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.89 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.84 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.86 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.91 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.90 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.91 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.86 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.87 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.87 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.92 Å. In the seventeenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.89 Å. In the eighteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.83 Å. In the nineteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.83 Å. In the twentieth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.92 Å. In the twenty-first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.92 Å. In the twenty-second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.83 Å. In the twenty-third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.87 Å. In the twenty-fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.78 Å. There are twenty-eight inequivalent Co+3.14+ sites. In the first Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Co–O bond distances ranging from 1.93–2.13 Å. In the second Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Co–O bond distances ranging from 1.85–2.30 Å. In the third Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Co–O bond distances ranging from 1.92–2.22 Å. In the fourth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Co–O bond distances ranging from 1.90–2.16 Å. In the fifth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Co–O bond distances ranging from 1.86–2.22 Å. In the sixth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Co–O bond distances ranging from 1.92–2.19 Å. In the seventh Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Co–O bond distances ranging from 1.92–2.12 Å. In the eighth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Co–O bond distances ranging from 1.91–2.19 Å. In the ninth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Co–O bond distances ranging from 1.94–2.17 Å. In the tenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Co–O bond distances ranging from 1.85–2.29 Å. In the eleventh Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Co–O bond distances ranging from 1.91–2.14 Å. In the twelfth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Co–O bond distances ranging from 1.91–2.21 Å. In the thirteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Co–O bond distances ranging from 1.91–2.25 Å. In the fourteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.84–2.30 Å. In the fifteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Co–O bond distances ranging from 1.86–2.17 Å. In the sixteenth Co+3.14+ site, Co+3.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Co–O bond distances ranging from 1.90–2.30 Å. In the seventeenth Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Co–O bond distances ranging from 1.81–1.96 Å. In the eighteenth Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–33°. There are a spread of Co–O bond distances ranging from 1.81–1.95 Å. In the nineteenth Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–35°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the twentieth Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Co–O bond distances ranging from 1.80–1.96 Å. In the twenty-first Co+3.14+ site, Co+3.14+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Co–O bond distances r

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCoPO4 by Materials Project

LiCoPO4 crystallizes in the monoclinic Cc 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 four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.05 Å. There are eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.98–2.01 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.99–2.01 Å. In the third Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.98–2.00 Å. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.00 Å. In the fifth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.00 Å. In the sixth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.97–2.00 Å. In the seventh Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There is one shorter (1.99 Å) and three longer (2.00 Å) Co–O bond length. In the eighth Co2+ site, Co2+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four PO4 tetrahedra. There are two shorter (2.00 Å) and two longer (2.01 Å) Co–O bond lengths. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four CoO4 tetrahedra. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Co2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2Co3TePb3O14 by Materials Project

Pb3TeCo3V2O14 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There is one shorter (1.71 Å) and three longer (1.76 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.71–1.77 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.70–1.77 Å. In the fourth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the fifth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. In the sixth V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CoO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.72–1.76 Å. There are twelve inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.96 Å) and two longer (1.99 Å) Co–O bond length. In the second Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.95 Å) and two longer (1.98 Å) Co–O bond length. In the third Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There is two shorter (1.96 Å) and two longer (1.99 Å) Co–O bond length. In the fourth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are two shorter (1.96 Å) and two longer (2.04 Å) Co–O bond lengths. In the fifth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There is two shorter (1.96 Å) and two longer (1.99 Å) Co–O bond length. In the sixth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form distorted CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.96 Å) and two longer (1.99 Å) Co–O bond length. In the seventh Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. In the eighth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Co–O bond distances ranging from 1.96–1.99 Å. In the ninth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Co–O bond distances ranging from 1.96–2.01 Å. In the tenth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Co–O bond distances ranging from 1.95–1.99 Å. In the eleventh Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Co–O bond distances ranging from 1.97–2.02 Å. In the twelfth Co+2.67+ site, Co+2.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two VO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Co–O bond distances ranging from 1.96–1.99 Å. There are twelve inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.53 Å) and two longer (2.73 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.34–3.06 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–3.18 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.04 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.21 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.96 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.05 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–3.12 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.19 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.06 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.11 Å. In the twelfth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.15 Å. There are six inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.97 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.95–1.97 Å. In the third Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the fourth Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is four shorter (1.96 Å) and two longer (1.97 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.97 Å) Te–O bond length. In the sixth Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO4 tetrahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one V5+ and three Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Co+2.67+, one Pb2+, and one Te4+ atom. In the twenty-fourth O2- site, O2- is bonded in a single-bond geometry to one V5+ and three Pb2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and one Pb2+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ and three Pb2+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and one Pb2+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Co+2.67+, and two Pb2+ atoms. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one V5+ and thre

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co23O32 by Materials Project

Co23O32 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Co+2.78+ sites. In the first Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.05 Å. In the second Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–2.08 Å. In the third Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. In the fourth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. In the fifth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. In the sixth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the seventh Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–65°. There is one shorter (1.95 Å) and three longer (1.96 Å) Co–O bond length. In the eighth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. In the ninth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.05 Å. In the tenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.12 Å. In the eleventh Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.08 Å. In the twelfth Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the thirteenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.13 Å. In the fourteenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the fifteenth Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the sixteenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.96 Å. In the seventeenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.99 Å. In the eighteenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. In the nineteenth Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Co–O bond distances ranging from 1.92–1.99 Å. In the twentieth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the twenty-first Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the twenty-second Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. In the twenty-third Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the fifth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the eighth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 tetrahedra. In the ninth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.78+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the seventeenth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.78+ atoms. In the nineteenth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the twenty-first O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded to four Co+2.78+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.78+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Ti4Co3O16 by Materials Project

Li5Ti4Co3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five LiO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five LiO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.02–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.24 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.23 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with two TiO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.28 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with two TiO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.20 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with two TiO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.77–2.32 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.85–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three LiO6 octahedra, and edges with three TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with two TiO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five CoO4 tetrahedra, edges with two TiO6 octahedra, and edges with four LiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. There are six inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with five TiO6 octahedra and corners with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Co–O bond distances ranging from 1.74–1.98 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 five LiO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Co–O bond distances ranging from 1.83–1.98 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six LiO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the fourth Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with five TiO6 octahedra and corners with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Co–O bond distances ranging from 1.73–1.92 Å. In the fifth Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with five TiO6 octahedra and corners with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Co–O bond distances ranging from 1.76–1.87 Å. In the sixth Co+3.67+ site, Co+3.67+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six LiO6 octahedra and corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Co–O bond distances ranging from 1.78–1.91 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co+3.67+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.67+ atom to form distorted edge-sharing OLiTi2Co tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.67+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with two OLi2Ti2 trigonal pyramids, an edgeedge with one OLiTi2Co tetrahedra, and edges with two OTi3Co trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ti4+ and one Co+3.67+ atom. In the ninth O2- site, O2- is bonded to three Ti4+ and one Co+3.67+ atom to form distorted OTi3Co trigonal pyramids that share corners with two OLi2Ti2 trigonal pyramids, an edgeedge with one OLiTi2Co tetrahedra, and edges with two OLiTi2Co trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.67+ atom to form distorted corner-sharing OLiTi2Co tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Ti4+, and one Co+3.67+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.67+ atom to form distorted OLiTi2Co trigonal pyramids that share a cornercorner with one OLiTi2Co tetrahedra, corners with two OLi2Ti2 trigonal pyramids, an edgeedge with one OLiTi2Co tetrahedra, and edges with two OTi3Co trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share a cornercorner with one OLiTi2Co tetrahedra, corners with three OTi3Co trigonal pyramids, and edges with two OLiTi2Co trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share a cornercorner with one OLiTi2Co tetrahedra, corners with three OTi3Co trigonal pyramids, and edges with two OLiTi2Co trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ti4+ and one Co+3.67+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Co+3.67+ atom to form distorted OLiTi2Co trigonal pyramids that share a cornercorner with one OLiTi2Co tetrahedra and edges with two OLi2Ti2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Co+3.67+ atom. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Ti4+, and one Co+3.67+ atom. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Co+3.67+ atom. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Co+3.67+ atom. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca2Co3CuO10 by Materials Project

Sr2Ca2Co3CuO10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.16 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.02 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.11 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.99 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.79 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.04 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.96 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.91 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.77 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.03 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.15 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.14 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.03 Å. There are sixteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.94 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.98 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.95 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.58 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.87 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.65 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.87 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.80 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.94 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.71 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.59 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.26–2.63 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.66 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.67 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.59 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.93 Å. There are twenty-four inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.82–2.20 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Co–O bond distances ranging from 1.83–2.46 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–14°. There are a spread of Co–O bond distances ranging from 1.83–2.17 Å. In the fourth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Co–O bond distances ranging from 1.84–2.29 Å. In the fifth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Co–O bond distances ranging from 1.84–2.18 Å. In the sixth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Co–O bond distances ranging from 1.86–2.52 Å. In the seventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Co–O bond distances ranging from 1.84–2.19 Å. In the eighth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Co–O bond distances ranging from 1.83–2.37 Å. In the ninth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Co–O bond distances ranging from 1.87–2.23 Å. In the tenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Co–O bond distances ranging from 1.86–2.33 Å. In the eleventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Co–O bond distances ranging from 1.86–2.10 Å. In the twelfth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Co–O bond distances ranging from 1.81–2.43 Å. In the thirteenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Co–O bond distances ranging from 1.81–2.55 Å. In the fourteenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 1.89–2.35 Å. In the fifteenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Co–O bond distances ranging from 1.82–2.15 Å. In the sixteenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Co–O bond distances ranging from 1.80–2.33 Å. In the seventeenth Co+3.33+ site, Co+3.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–38°. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. In the eighteenth Co+3.33+ site, Co+3.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of Co–O bond distances ranging from 1.81–1.98 Å. In the nineteenth Co+3.33+ site, Co+3.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–39°. There are a spread of Co–O bond distances ranging from 1.81–1.93 Å. In the twentieth Co+3.33+ site, Co+3.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaCo3CuO10 by Materials Project

Sr3CaCo3CuO10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.04 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.03 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.04 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.97 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.12 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.11 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.07 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.10 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.03 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.09 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.18 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.92 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.03 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.00 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.00 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.99 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–3.06 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.96 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.10 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.10 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.04 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.05 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.83 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.01 Å. There are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.91 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.91 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.96 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.99 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.85 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.76 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.63 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.71 Å. There are twenty-four inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Co–O bond distances ranging from 1.86–2.20 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Co–O bond distances ranging from 1.88–2.37 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.95–2.15 Å. In the fourth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Co–O bond distances ranging from 1.89–2.20 Å. In the fifth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.95–2.13 Å. In the sixth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Co–O bond distances ranging from 1.89–2.20 Å. In the seventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the eighth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.87–2.24 Å. In the ninth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Co–O bond distances ranging from 1.94–2.24 Å. In the tenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Co–O bond distances ranging from 1.89–2.34 Å. In the eleventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.90–2.19 Å. In the twelfth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Co–O bond distances ranging from 1.84–2.38 Å. In the thirteenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.93–2.42 Å. In the fourteenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Co–O bond distances ranging from 1.92–2.41 Å. In the fifteenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Co–O bond distances ranging from 1.85–2.21 Å. In the sixteenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Co–O bond distances ranging from 1.90–2.43 Å. In the seventeenth Co+3.33+ site, Co+3.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–33°. There are a spread of Co–O bond distances ranging from 1.81–1.92 Å. In the eighteenth Co+3.33+ site, Co+3.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–32°. There are a spread of Co–O bond distances ranging from 1.80–1.96 Å. In the nineteenth Co+3.33+ site, Co+3.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Co–O bond distances ranging from 1.77–1.92 Å. In the twentieth Co+3.33+ site, Co+3.33+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Co–O bond distances r

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3CoO8 by Materials Project

Li2Fe3CoO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the fourth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.14 Å. In the fifth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. In the eighth Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. There are twelve inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.98 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.98 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.04 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.00 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.02 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.98 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.99 Å. In the tenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–1.98 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. In the twelfth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–1.97 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There is two shorter (1.94 Å) and two longer (1.97 Å) Co–O bond length. In the second Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Co–O bond distances ranging from 1.94–1.98 Å. In the third Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the fourth Co site, Co is bonded to four O atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There is three shorter (1.95 Å) and one longer (1.99 Å) Co–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the third O site, O is bonded to one Li and three Fe atoms to form distorted OLiFe3 trigonal pyramids that share corners with two OFe3Co tetrahedra and corners with four OLiFe2Co trigonal pyramids. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the sixth O site, O is bonded to three Fe and one Co atom to form distorted corner-sharing OFe3Co trigonal pyramids. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the eighth O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with five OLi2Fe2 trigonal pyramids, and an edgeedge with one OFe3Co tetrahedra. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the eleventh O site, O is bonded to three Fe and one Co atom to form distorted OFe3Co tetrahedra that share corners with five OLi2Fe2 trigonal pyramids and an edgeedge with one OLiFe2Co trigonal pyramid. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Fe atoms. In the fifteenth O site, O is bonded to two Li and two Fe atoms to form OLi2Fe2 trigonal pyramids that share corners with two OFe3Co tetrahedra, corners with three OLiFe2Co trigonal pyramids, and an edgeedge with one OLiFe3 trigonal pyramid. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the nineteenth O site, O is bonded to one Li and three Fe atoms to form distorted OLiFe3 trigonal pyramids that share corners with three OFe3Co tetrahedra, corners with six OLiFe2Co trigonal pyramids, and an edgeedge with one OLi2Fe2 trigonal pyramid. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to two Li and two Fe atoms. In the twenty-first O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with three OLi2Fe2 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and an edgeedge with one OLiFe2Co trigonal pyramid. In the twenty-second O site, O is bonded to three Fe and one Co atom to form distorted OFe3Co tetrahedra that share corners with four OLi2Fe2 trigonal pyramids and edges with two OLiFe2Co trigonal pyramids. In the twenty-third O site, O is bonded to one Li, two Fe, and one Co atom to form distorted OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with two OLiFe3 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and edges with two OLiFe2Co trigonal pyramids. In the twenty-fourth O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with three OLiFe3 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and edges with two OLiFe2Co trigonal pyramids. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Co atom. In the twenty-sixth O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share a cornercorner with one OFe3Co tetrahedra, corners with four OLi2Fe2 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and an edgeedge with one OLiFe2Co trigonal pyramid. In the twenty-seventh O site, O is bonded to three Fe and one Co atom to form distorted OFe3Co tetrahedra that share corners with five OLiFe3 trigonal pyramids and edges with three OLiFe2Co trigonal pyramids. In the twenty-eighth O site, O is bonded to one Li, two Fe, and one Co atom to form OLiFe2Co trigonal pyramids that share corners with three OLi2Fe2 trigonal pyramids, an edgeedge with one OFe3Co tetrahedra, and edges with two OLiFe2Co trigonal pyramids. In the twenty-ninth O site, O is bonded to two Li and two Fe atoms to form OLi2Fe2 trigonal pyramids that share corn

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCo11O17 by Materials Project

NaCo11O17 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.85 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.85 Å. There are sixteen inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six equivalent CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.79 Å) and three longer (1.82 Å) Co–O bond length. In the fourth Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. All Co–O bond lengths are 1.92 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. All Co–O bond lengths are 1.92 Å. In the seventh Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.79 Å) and three longer (1.82 Å) Co–O bond length. In the eighth Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is one shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the tenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the eleventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the twelfth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. In the thirteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There is one shorter (1.79 Å) and three longer (1.82 Å) Co–O bond length. In the fourteenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There is one shorter (1.80 Å) and three longer (1.82 Å) Co–O bond length. In the fifteenth Co3+ site, Co3+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is one shorter (1.93 Å) and three longer (1.95 Å) Co–O bond length. In the sixteenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with five CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.95 Å. There are twenty-five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Co3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Co3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the fifth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the seventh O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a linear geometry to two Co3+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three equivalent Co3+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Co3+ atoms. In the thirteenth O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. The O–Co bond length is 1.95 Å. In the sixteenth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Co3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Co3+ atoms. In the twenty-first O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. The O–Co bond length is 1.93 Å. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Co3+ atoms. In the twenty-third O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. The O–Co bond length is 1.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr12Y4Fe8Co8O43 by Materials Project

Sr12Y4Fe8Co8O43 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.22 Å. In the second Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.93 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.89 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.05 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.92 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.95 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.93 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.92 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.90 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.93 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–3.23 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.68 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.62 Å. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.62 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.34–2.67 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–17°. There are a spread of Fe–O bond distances ranging from 1.97–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Fe–O bond distances ranging from 1.97–2.21 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Fe–O bond distances ranging from 1.97–2.24 Å. There are eight inequivalent Co+3.25+ sites. In the first Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the second Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO5 square pyramid, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the third Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of Co–O bond distances ranging from 1.83–1.92 Å. In the fourth Co+3.25+ site, Co+3.25+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and a cornercorner with one CoO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of Co–O bond distances ranging from 1.83–1.93 Å. In the fifth Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form distorted CoO5 square pyramids that share corners with two FeO6 octahedra, corners with two equivalent CoO5 square pyramids, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the sixth Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two FeO6 octahedra, corners with two equivalent CoO5 square pyramids, and a cornercorner with one CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Co–O bond distances ranging from 1.92–2.09 Å. In the seventh Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Co–O bond distances ranging from 1.86–2.18 Å. In the eighth Co+3.25+ site, Co+3.25+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with two FeO6 octahedra, a cornercorner with one CoO4 tetrahedra, and corners with two equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 19°. There are a spread of Co–O bond distances ranging from 1.85–2.24 Å. There are forty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to two Y3+ and one O2- atom. The O–O bond length is 1.48 Å. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Co+3.25+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Y3+, and two Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded to three Sr2+, one Y3+, and two Fe3+ atoms to form distorted OSr3YFe2 octahedra that share a cornercorner with one OY2Co2 tetrahedra and an edgeedge with one OSr4Co2 octahedra. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one Fe3+, and one Co+3.25+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Y3+, one

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 six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six VO6 octahedra. There are three shorter (2.13 Å) and three longer (2.17 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.13–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There is one shorter (1.98 Å) and three 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 LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There is one shorter (1.98 Å) and three longer (2.00 Å) Li–O bond length. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six VO6 octahedra. There are three shorter (2.13 Å) and three longer (2.17 Å) Li–O bond lengths. 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 three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.04 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.05 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the seventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the eighth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the ninth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the tenth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.04 Å. In the eleventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the twelfth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Co–O bond distances ranging from 1.97–1.99 Å. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There is three shorter (1.99 Å) and one longer (2.00 Å) Co–O bond length. In the third Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There is three shorter (1.99 Å) and one longer (2.00 Å) Co–O bond length. In the fourth Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. All Co–O bond lengths are 1.98 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with eleven OLiV2Co trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with twelve OLiV2Co trigonal pyramids and edges with three OLi2V2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted OLiV3 trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with eleven OLiV2Co trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with eleven OLiV2Co trigonal pyramids, and edges with three OLiV3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form distorted OLiV2Co trigonal pyramids that share corners with eleven OLi2V2 trigonal pyramids and edges with three OLiV2Co trigonal pyramids. In the sixth O2- site, O2- is bonded to three V4+ and one Co2+ atom to form distorted OV3Co trigonal pyramids that share corners with twelve OLi2V2 trigonal pyramids and edges with three OLiV2Co trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form distorted OLiV2Co trigonal pyramids that share corners with twelve OLi2V2 trigonal pyramids, an edgeedge with one OV3Co tetrahedra, and edges with two OLiV2Co trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form distorted OLiV2Co trigonal pyramids that share corners with twelve OLi2V2 trigonal pyramids, an edgeedge with one OV3Co tetrahedra, and edges with two OLiV2Co trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form distorted OLiV2Co trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with ten OLiV2Co trigonal pyramids, and edges with three OLiV2Co trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form distorted OLiV2Co trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with ten OLi2V2 trigonal pyramids, and edges with three OLiV2Co trigonal pyramids. In the eleventh O2- site, O2- is bonded to three V4+ and one Co2+ atom to form a mixture of distorted edge and corner-sharing OV3Co tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form distorted OLiV2Co trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with eleven OLiV2Co trigonal pyramids, an edgeedge with one OV3Co tetrahedra, and edges with two OLiV2Co trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with eleven OLiV2Co trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted OLiV3 trigonal pyramids that share corners with two OV3Co tetrahedra, corners with ten OLiV2Co trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with two OV3Co tetrahedra, corners with ten OLiV2Co trigonal pyramids, and edges with two OLiV3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with eleven OLiV2Co trigonal pyramids, and edges with two OLiV3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share a cornercorner with one OV3Co tetrahedra, corners with ten OLiV2Co trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Li1+ and two V4+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with two OV3Co tetrahedra, corners with ten OLiV2Co trigonal pyramids, and edges with three OLi2V2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+ and three V4+ atoms to form distorted OLiV3 trigonal pyramids that share corners with two OV3Co tetrahedra, corners with ten OLiV2Co trigonal pyramids, and edges with two OLi2V2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rec

36 MATERIALS SCIENCE↗