DOI: 10.17188/1652001
title: Materials Data on Sr3La7Ga(Co3O10)3 by Materials Project

description: Sr3La7Ga(Co3O10)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.10 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.52–3.02 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four CoO6 octahedra, and faces with four equivalent GaO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.52–3.04 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.46–2.78 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.07 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.81 Å. In the fifth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.77 Å. In the sixth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.82 Å. In the seventh La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.78 Å. In the eighth La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.76 Å. There are nine inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Co–O bond distances ranging from 1.89–2.05 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 six CoO6 octahedra and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Co–O bond distances ranging from 1.87–2.05 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 three equivalent CoO6 octahedra, corners with three equivalent GaO6 octahedra, and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Co–O bond distances ranging from 1.90–2.12 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 six CoO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Co–O bond distances ranging from 1.90–2.03 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 six CoO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–18°. There are a spread of Co–O bond distances ranging from 1.84–2.07 Å. In the sixth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Co–O bond distances ranging from 1.97–1.99 Å. In the seventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 18–20°. There are a spread of Co–O bond distances ranging from 1.98–2.00 Å. In the eighth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the ninth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There is four shorter (1.95 Å) and two longer (1.96 Å) Co–O bond length. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent GaO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Ga–O bond distances ranging from 1.93–2.05 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Co+3.33+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Co+3.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Co+3.33+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Co+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two Co+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two La3+, and two Co+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, two equivalent La3+, and two Co+3.33+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two equivalent La3+, and two Co+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Co+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two La3+, and two Co+3.33+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two La3+, one Co+3.33+, and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two La3+, and two Co+3.33+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, and two equivalent Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent La3+, and two Co+3.33+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Co+3.33+, and one Ga3+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, two La3+, one Co+3.33+, and one Ga3+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Co+3.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three La3+, and two Co+3.33+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+3.33+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+3.33+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two equivalent La3+, and two Co+3.33+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Co+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+3.33+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two equivalent Co+3.33+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+3.33+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co+3.33+ atoms.