DOI: 10.17188/1283384
title: Materials Data on SrLaCuRuO6 by Materials Project

description: SrLaCuRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.87 Å. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.96 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.85 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.93 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.95 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.99 Å. There are seven inequivalent La3+ sites. In the first 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 2.38–2.95 Å. In the second 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 2.38–2.95 Å. In the third 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 2.38–2.97 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.92 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 2.38–3.05 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 2.37–2.85 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 2.42–2.90 Å. There are seven inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent RuO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–24°. There are a spread of Ru–O bond distances ranging from 1.95–2.02 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–29°. There are a spread of Ru–O bond distances ranging from 1.94–2.02 Å. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent RuO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Ru–O bond distances ranging from 1.95–2.01 Å. In the fourth Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ru–O bond distances ranging from 1.94–2.01 Å. In the fifth Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Ru–O bond distances ranging from 1.94–2.02 Å. In the sixth Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Ru–O bond distances ranging from 1.94–2.03 Å. In the seventh Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Ru–O bond distances ranging from 1.95–2.02 Å. There are seven inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent RuO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Cu–O bond distances ranging from 1.96–2.13 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–25°. There are a spread of Cu–O bond distances ranging from 2.04–2.13 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Cu–O bond distances ranging from 2.03–2.12 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Cu–O bond distances ranging from 2.04–2.13 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of Cu–O bond distances ranging from 2.04–2.14 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Cu–O bond distances ranging from 2.03–2.14 Å. In the seventh Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent RuO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 11–28°. There are a spread of Cu–O bond distances ranging from 1.98–2.13 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ru5+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ru5+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Cu2+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Cu2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Cu2+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Cu2+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ru5+, and one Cu2+ atom. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Ru5+, and one Cu2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ru5+, and one Cu2+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Cu2+ atom. In the thirty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Cu2+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Ru5+, and one Cu2+ atom. In the thirty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three La3+, and two Cu2+ atoms. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ru5+, and one Cu2+ atom. In the forty-first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ru5+, and one Cu2+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and two Cu2+ atoms.