DOI: 10.17188/1288167
title: Materials Data on Ca7La3Ti5Cr5O30 by Materials Project

description: Ca7La3Ti5Cr5O30 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine 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 2.36–2.82 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 2.35–2.82 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 2.38–2.81 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 2.36–2.75 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 2.36–2.75 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 2.36–2.79 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 2.35–2.85 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 2.37–2.81 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 2.37–2.87 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.80 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 2.42–2.77 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 2.40–2.78 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Ti–O bond distances ranging from 1.89–2.04 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Ti–O bond distances ranging from 1.94–1.99 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–30°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. There are five inequivalent Cr+3.40+ sites. In the first Cr+3.40+ site, Cr+3.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two CrO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Cr–O bond distances ranging from 1.94–2.01 Å. In the second Cr+3.40+ site, Cr+3.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two CrO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. In the third Cr+3.40+ site, Cr+3.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two CrO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Cr–O bond distances ranging from 1.86–2.00 Å. In the fourth Cr+3.40+ site, Cr+3.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two CrO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the fifth Cr+3.40+ site, Cr+3.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two CrO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Cr–O bond distances ranging from 1.94–2.01 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one Cr+3.40+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.40+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.40+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.40+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.40+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Ti4+, and one Cr+3.40+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.40+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.40+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.40+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.40+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Cr+3.40+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Cr+3.40+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Cr+3.40+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Cr+3.40+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Cr+3.40+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Cr+3.40+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.40+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.40+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one Cr+3.40+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.40+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.40+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.40+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Ti4+, and one Cr+3.40+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one Cr+3.40+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one Cr+3.40+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.40+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two equivalent Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Ti4+ atoms.