Title: Materials Data on BaSr3Co2(CuO5)2 by Materials Project

Abstract

BaSr3Co2(CuO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 1.96–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 1.97–3.18 Å. In the third Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 1.94–3.10 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 1.99–3.09 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 1.94–2.95 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.02–3.03 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to fivemore » O2- atoms. There are a spread of Ba–O bond distances ranging from 2.06–3.03 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.02–2.88 Å. There are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.77–3.20 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.73–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.76–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sr–O bond distances ranging from 1.71–2.42 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.76–2.91 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.78–3.17 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.77–2.97 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.77–2.96 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.77–2.97 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.76–2.93 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.75–2.99 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 1.90–3.18 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.91–2.76 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.87–2.87 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.92–2.84 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.92–3.01 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 1.88–2.87 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.89–2.84 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.82–2.86 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.89–2.80 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 1.85–3.01 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.89–2.79 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.84–2.85 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 1.88–2.85 Å. There are sixteen inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.32 Å. In the second Co4+ site, Co4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.17 Å. In the third Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.19 Å. In the fourth Co4+ site, Co4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.20 Å. In the fifth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.26 Å. In the sixth Co4+ site, Co4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.21 Å. In the seventh Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–2.20 Å. In the eighth Co4+ site, Co4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.15 Å. In the ninth Co4+ site, Co4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.70–2.12 Å. In the tenth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.74–2.11 Å. In the eleventh Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.67–2.15 Å. In the twelfth Co4+ site, Co4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–2.12 Å. In the thirteenth Co4+ site, Co4+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.71–2.12 Å. In the fourteenth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.75–2.12 Å. In the fifteenth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.69–2.15 Å. In the sixteenth Co4+ site, Co4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.72–2.10 Å. There are sixteen inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.69 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.76–2.72 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted L-shaped geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–2.78 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.47 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.79–2.77 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.76 Å. In the seventh Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.69 Å. In the eighth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.74 Å. In the ninth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.83 Å. In the tenth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.84 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.83 Å. In the twelfth Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.85 Å. In the thirteenth Cu2+ site, Cu2+ is bonded in a distorted water-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.82 Å. In the fourteenth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.85 Å. In the fifteenth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.82 Å. In the sixteenth Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.81 Å. There are eighty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Co4+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+, one Sr2+, and two Co4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Co4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Sr2+, and two Co4+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Co4+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ba2+, one Sr2+, and two Co4+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Co4+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Co4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two Co4+ and one O2- atom. The O–O bond length is 2.33 Å. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two Co4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Co4+ and two O2- atoms. There are one shorter (2.26 Å) and one longer (2.37 Å) O–O bond lengths. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to two Co4+« less

Authors:

The Materials Project

Publication Date:

2018-06-03

Other Number(s):

mp-1076898

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; BaSr3Co2(CuO5)2; Ba-Co-Cu-O-Sr

OSTI Identifier:

1476033

DOI:

https://doi.org/10.17188/1476033