Materials Data on Sr4Tl2CO9 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1717734· OSTI ID:1717734

Sr4Tl2CO9 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form SrO7 pentagonal bipyramids that share corners with four equivalent SrO7 pentagonal bipyramids, edges with four equivalent TlO6 octahedra, and an edgeedge with one SrO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.57–2.64 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–3.07 Å. Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, edges with four equivalent TlO6 octahedra, and edges with four equivalent SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Tl–O bond distances ranging from 2.12–2.57 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and one Tl3+ atom to form distorted OSr4Tl trigonal bipyramids that share a cornercorner with one OSr4Tl square pyramid, corners with four equivalent OSr4Tl trigonal bipyramids, edges with four equivalent OSr2Tl4 octahedra, and edges with four equivalent OSr4Tl square pyramids. In the second O2- site, O2- is bonded to two Sr2+ and four equivalent Tl3+ atoms to form OSr2Tl4 octahedra that share corners with four equivalent OSr2Tl4 octahedra, edges with four equivalent OSr2Tl4 octahedra, edges with four equivalent OSr4Tl square pyramids, and edges with four equivalent OSr4Tl trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–3°. In the third O2- site, O2- is bonded to four Sr2+ and one Tl3+ atom to form OSr4Tl square pyramids that share corners with four equivalent OSr4Tl square pyramids, a cornercorner with one OSr4Tl trigonal bipyramid, edges with four equivalent OSr2Tl4 octahedra, and edges with four equivalent OSr4Tl trigonal bipyramids. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Sr2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one C4+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1717734
• Report Number(s): mp-1218552
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-O-Sr-Tl
Sr4Tl2CO9
crystal structure