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Materials Data on SrTl2O4 by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1208315· OSTI ID:1208315
SrTl2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.85 Å. There are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Tl–O bond distances ranging from 2.28–2.40 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TlO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Tl–O bond distances ranging from 2.20–2.44 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Tl3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tl3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three Tl3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Tl3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Tl3+ atoms to form a mixture of edge and corner-sharing OSr2Tl3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Tl3+ atoms.
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:
1208315
Report Number(s):
mp-4655
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
O-Sr-Tl
SrTl2O4
crystal structure