Materials Data on SrLiLa7(CoO8)2 by Materials Project

Abstract

LiSrLa7(CoO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. 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 2–3°. There are a spread of Li–O bond distances ranging from 1.94–2.34 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.89 Å. There are seven 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 2.53–2.67 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 2.45–2.85 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 2.29–2.78 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 2.28–2.75 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 2.27–2.81 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 2.26–2.78 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 2.49–2.78 Å. There are two inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Co–O bond distances ranging from 1.83–2.07 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Co–O bond distances ranging from 1.83–2.09 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and one Co4+ atom to form distorted OLa4Co square pyramids that share corners with six OLa5Co octahedra, a cornercorner with one OSrLa3Co square pyramid, an edgeedge with one OSrLa3Co square pyramid, and faces with three OSrLiLa3Co octahedra. The corner-sharing octahedra tilt angles range from 45–52°. In the second O2- site, O2- is bonded to one Li1+, one Sr2+, three La3+, and one Co4+ atom to form distorted OSrLiLa3Co octahedra that share corners with six OSrLa4Co octahedra, edges with two equivalent OSrLa3Co square pyramids, faces with three OLa5Co octahedra, and faces with two OLa4Co square pyramids. The corner-sharing octahedra tilt angles range from 47–55°. In the third O2- site, O2- is bonded to five La3+ and one Co4+ atom to form distorted OLa5Co octahedra that share corners with seven OSrLa4Co octahedra, corners with three OLa4Co square pyramids, edges with two OSrLa4Co octahedra, a faceface with one OSrLiLa3Co octahedra, and faces with two OSrLa3Co square pyramids. The corner-sharing octahedra tilt angles range from 1–54°. In the fourth O2- site, O2- is bonded to one Sr2+, four La3+, and one Co4+ atom to form distorted OSrLa4Co octahedra that share corners with nine OSrLiLa3Co octahedra, corners with four OSrLa3Co square pyramids, edges with two OLa5Co octahedra, a faceface with one OSrLiLa3Co octahedra, and faces with two OSrLa3Co square pyramids. The corner-sharing octahedra tilt angles range from 1–54°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Co4+ atom. In the sixth O2- site, O2- is bonded to one Sr2+, three La3+, and one Co4+ atom to form distorted OSrLa3Co square pyramids that share corners with six OSrLa4Co octahedra, a cornercorner with one OLa4Co square pyramid, edges with two equivalent OSrLiLa3Co octahedra, an edgeedge with one OSrLa3Co square pyramid, and faces with three OSrLiLa3Co octahedra. The corner-sharing octahedra tilt angles range from 45–53°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+, one Sr2+, and four La3+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+ and four La3+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Sr2+, three La3+, and one Co4+ atom to form distorted OSrLiLa3Co octahedra that share corners with six OLa5Co octahedra, edges with two equivalent OSrLa3Co square pyramids, faces with three OSrLiLa3Co octahedra, and a faceface with one OSrLa3Co square pyramid. The corner-sharing octahedra tilt angles range from 48–54°. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Co4+ atom. In the thirteenth O2- site, O2- is bonded to one Sr2+, four La3+, and one Co4+ atom to form distorted OSrLa4Co octahedra that share corners with nine OSrLiLa3Co octahedra, corners with six OLa4Co square pyramids, edges with two OSrLa4Co octahedra, a faceface with one OSrLiLa3Co octahedra, and a faceface with one OSrLa3Co square pyramid. The corner-sharing octahedra tilt angles range from 1–53°. In the fourteenth O2- site, O2- is bonded to one Sr2+, four La3+, and one Co4+ atom to form distorted OSrLa4Co octahedra that share corners with seven OSrLiLa3Co octahedra, corners with five OLa4Co square pyramids, edges with two OLa5Co octahedra, a faceface with one OSrLiLa3Co octahedra, and a faceface with one OSrLa3Co square pyramid. The corner-sharing octahedra tilt angles range from 1–55°. In the fifteenth O2- site, O2- is bonded to one Sr2+, three La3+, and one Co4+ atom to form distorted OSrLa3Co square pyramids that share corners with six OLa5Co octahedra, edges with two equivalent OSrLiLa3Co octahedra, edges with two OLa4Co square pyramids, and faces with three OSrLa4Co octahedra. The corner-sharing octahedra tilt angles range from 46–52°. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, four La3+, and one Co4+ atom.