Title: Materials Data on SrLaCoRuO6 by Materials Project

Abstract

LaSrCoRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.19 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.79 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.81 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.79 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.81 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.84 Å. In the seventh Sr2+ site, Sr2+ is bonded inmore » a 11-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.90 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 11-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.95 Å. There are eight inequivalent La3+ sites. In the first 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 2.44–2.80 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 2.42–2.81 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 2.36–2.90 Å. In the fourth 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 2.42–2.81 Å. In the fifth 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 2.42–2.79 Å. In the sixth 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 2.38–2.90 Å. In the seventh 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 2.41–2.82 Å. In the eighth 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 2.41–2.81 Å. There are eight inequivalent Ru5+ sites. In the first Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two CoO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–26°. There are a spread of Ru–O bond distances ranging from 1.95–2.05 Å. In the second Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. In the third Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–27°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. In the fourth Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are a spread of Ru–O bond distances ranging from 1.96–2.00 Å. In the fifth Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one RuO6 octahedra and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Ru–O bond distances ranging from 1.96–2.07 Å. In the sixth Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ru–O bond distances ranging from 1.98–2.00 Å. In the seventh Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Ru–O bond distances ranging from 1.98–2.01 Å. In the eighth Ru5+ site, Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Ru–O bond distances ranging from 1.93–2.05 Å. There are eight inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Co–O bond distances ranging from 2.05–2.11 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are a spread of Co–O bond distances ranging from 2.06–2.09 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two RuO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Co–O bond distances ranging from 2.04–2.08 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one RuO6 octahedra and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Co–O bond distances ranging from 1.98–2.13 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–27°. There are a spread of Co–O bond distances ranging from 2.07–2.10 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra and corners with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Co–O bond distances ranging from 2.00–2.11 Å. In the eighth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Co–O bond distances ranging from 2.07–2.09 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Co2+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ru5+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Ru5+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Co2+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Co2+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Ru5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two La3+ and two Co2+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Co2+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Co2+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Co2+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ru5+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Co2+ atom. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, and two Co2+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Co2+ atom. In the thirty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Co2+ atom. In the thirty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, and two Ru5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ru5+, and one Co2+ atom. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Ru5+, and one Co2+ atom. In the forty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one La3+, one Ru5+, and one Co2+ atom. In the forty-second O2- site,« less

Authors:

The Materials Project

Publication Date:

2019-01-11

Other Number(s):

mp-1173191

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; SrLaCoRuO6; Co-La-O-Ru-Sr

OSTI Identifier:

1695025

DOI:

https://doi.org/10.17188/1695025