DOI: 10.17188/1678282
title: Materials Data on SrLi3La11(CoO8)3 by Materials Project

description: Li3SrLa11(CoO8)3 is (La,Ba)CuO4-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Li–O bond distances ranging from 1.93–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (1.92 Å) and two longer (2.35 Å) Li–O bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.83 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.74 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.75 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.75 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.67 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.53–2.70 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.57–2.75 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.79 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.76 Å. There are three 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 equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 1.86–2.29 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 equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Co–O bond distances ranging from 1.84–2.11 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 equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Co–O bond distances ranging from 1.85–2.35 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, four La3+, and one Co+3.33+ atom to form distorted OLiLa4Co octahedra that share corners with six OSrLa4Co octahedra, edges with two equivalent OLiLa4Co octahedra, and faces with four OLiLa4Co octahedra. The corner-sharing octahedra tilt angles range from 45–52°. In the second O2- site, O2- is bonded to one Sr2+, four La3+, and one Co+3.33+ atom to form distorted OSrLa4Co octahedra that share corners with eleven OLiLa4Co octahedra, edges with two OSrLa4Co octahedra, and faces with two equivalent OLiLa4Co octahedra. The corner-sharing octahedra tilt angles range from 1–52°. In the third O2- site, O2- is bonded in a distorted linear geometry to one Li1+, one Sr2+, three La3+, and one Co+3.33+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, one Sr2+, and four La3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Co+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Co+3.33+ atom. In the ninth O2- site, O2- is bonded to one Li1+, four La3+, and one Co+3.33+ atom to form distorted OLiLa4Co octahedra that share corners with eight OSrLiLa3Co octahedra and faces with three OLiLa4Co octahedra. The corner-sharing octahedra tilt angles range from 2–55°. In the tenth O2- site, O2- is bonded to one Li1+, one Sr2+, three La3+, and one Co+3.33+ atom to form distorted OSrLiLa3Co octahedra that share corners with seven OSrLa4Co octahedra and faces with three OLiLa4Co octahedra. The corner-sharing octahedra tilt angles range from 2–54°. In the eleventh O2- site, O2- is bonded to five La3+ and one Co+3.33+ atom to form distorted OLa5Co octahedra that share corners with eleven OLiLa4Co octahedra, edges with two OSrLa4Co octahedra, and faces with two equivalent OLiLa4Co octahedra. The corner-sharing octahedra tilt angles range from 1–50°. In the twelfth O2- site, O2- is bonded to one Sr2+, four La3+, and one Co+3.33+ atom to form distorted OSrLa4Co octahedra that share corners with thirteen OLiLa4Co octahedra and edges with two OSrLa4Co octahedra. The corner-sharing octahedra tilt angles range from 2–55°. In the thirteenth O2- site, O2- is bonded to one Sr2+, four La3+, and one Co+3.33+ atom to form distorted OSrLa4Co octahedra that share corners with eight OLiLa4Co octahedra, edges with two OSrLa4Co octahedra, and faces with four OLiLa4Co octahedra. The corner-sharing octahedra tilt angles range from 17–49°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Co+3.33+ atom. In the fifteenth O2- site, O2- is bonded to five La3+ and one Co+3.33+ atom to form distorted OLa5Co octahedra that share corners with eleven OLiLa4Co octahedra and an edgeedge with one OLa5Co octahedra. The corner-sharing octahedra tilt angles range from 2–54°.