Title: Materials Data on Sr8Tl3Cr(CuO5)4 by Materials Project

Abstract

Sr8CrTl3(CuO5)4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two 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 2.62–2.77 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 2.59–2.79 Å. Cr6+ is bonded to six O2- atoms to form distorted edge-sharing CrO6 octahedra. There is two shorter (1.74 Å) and four longer (2.25 Å) Cr–O bond length. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–2.70 Å. In the second Cu+2.25+ site, Cu+2.25+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.85–2.45 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There aremore » two shorter (2.08 Å) and two longer (2.41 Å) Tl–O bond lengths. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form edge-sharing TlO6 octahedra. There are two shorter (2.10 Å) and four longer (2.66 Å) Tl–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+2.25+, and one Tl3+ atom. In the second O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Cr6+ atoms to form distorted OSr2Cr2 tetrahedra that share corners with four equivalent OSr4Cu2 octahedra, corners with four equivalent OSr2Cr2 tetrahedra, and an edgeedge with one OSr2Cr2 tetrahedra. The corner-sharing octahedral tilt angles are 47°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+, one Cr6+, and one Cu+2.25+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+2.25+, and one Tl3+ atom. In the fifth O2- site, O2- is bonded to four Sr2+ and two Cu+2.25+ atoms to form distorted OSr4Cu2 octahedra that share corners with four OSr4Cu2 octahedra, corners with two equivalent OSr2Cr2 tetrahedra, and edges with two equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. In the sixth O2- site, O2- is bonded to two equivalent Sr2+ and four Tl3+ atoms to form a mixture of edge and corner-sharing OSr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 0–45°. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Cu+2.25+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Cu+2.25+ atoms.« less

Authors:

The Materials Project

Publication Date:

2017-06-23

Other Number(s):

mp-565938

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; Sr8Tl3Cr(CuO5)4; Cr-Cu-O-Sr-Tl

OSTI Identifier:

1273223

DOI:

https://doi.org/10.17188/1273223