Title: Materials Data on BaSr7Co4(CuO5)4 by Materials Project

Abstract

BaSr7Co4(CuO5)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.91 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.97 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.32 Å. There are twenty-eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.02 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.97 Å. In the third Sr2+ site, Sr2+ is bondedmore » in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.97 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.84 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.02 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.00 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.02 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.23 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.94 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.98 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.95 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.99 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.01 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.87 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.03 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.95 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.00 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.04 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.98 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.06 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–3.00 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–3.04 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.97 Å. In the twenty-fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.06 Å. In the twenty-sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.98 Å. In the twenty-seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.97 Å. In the twenty-eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.98 Å. There are sixteen inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Co–O bond distances ranging from 1.83–2.50 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 1.85–2.20 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Co–O bond distances ranging from 1.85–2.26 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 1.93–2.25 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Co–O bond distances ranging from 1.84–2.30 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Co–O bond distances ranging from 1.87–2.19 Å. In the seventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Co–O bond distances ranging from 1.83–2.35 Å. In the eighth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 1.85–2.22 Å. In the ninth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Co–O bond distances ranging from 1.91–2.30 Å. In the tenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Co–O bond distances ranging from 1.97–2.13 Å. In the eleventh Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Co–O bond distances ranging from 1.84–2.41 Å. In the twelfth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 1.83–2.28 Å. In the thirteenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Co–O bond distances ranging from 1.84–2.22 Å. In the fourteenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Co–O bond distances ranging from 1.85–2.25 Å. In the fifteenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Co–O bond distances ranging from 1.90–2.31 Å. In the sixteenth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Co–O bond distances ranging from 1.99–2.18 Å. There are sixteen inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with two CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Cu–O bond distances ranging from 1.85–1.93 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Cu–O bond distances ranging from 1.86–1.95 Å. In the third Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–23°. There are a spread of Cu–O bond distances ranging from 1.86–1.94 Å. In the fourth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two CoO6 octahedra and corners with two CuO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Cu–O bond distances ranging from 1.86–1.95 Å. In the fifth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 trigonal pyramids that share corners with two CoO6 octahedra, a cornercorner with one CuO4 tetrahedra, and a cornercorner with one CuO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Cu–O bond distances ranging from 1.85–1.94 Å. In the sixth Cu2+ site, Cu2+ is bonded to fou« less

Authors:

The Materials Project

Publication Date:

Sat Jun 02 00:00:00 EDT 2018

Other Number(s):

mp-1099990

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; BaSr7Co4(CuO5)4; Ba-Co-Cu-O-Sr

OSTI Identifier:

1475983

DOI:

https://doi.org/10.17188/1475983