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Materials Data on TiAsRu by Materials Project

Dataset ·
DOI:https://doi.org/10.17188/1694950· OSTI ID:1694950
TiRuAs crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 5-coordinate geometry to four Ru and five As atoms. There are two shorter (2.97 Å) and two longer (3.07 Å) Ti–Ru bond lengths. There are a spread of Ti–As bond distances ranging from 2.53–2.69 Å. In the second Ti site, Ti is bonded in a 9-coordinate geometry to four Ru and five As atoms. All Ti–Ru bond lengths are 2.85 Å. There are a spread of Ti–As bond distances ranging from 2.68–2.74 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to six Ru and five As atoms. There are a spread of Ti–Ru bond distances ranging from 2.78–2.89 Å. There are a spread of Ti–As bond distances ranging from 2.68–2.92 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 8-coordinate geometry to four Ti, one Ru, and four As atoms. The Ru–Ru bond length is 2.84 Å. There are a spread of Ru–As bond distances ranging from 2.49–2.52 Å. In the second Ru site, Ru is bonded in a 12-coordinate geometry to six Ti, two equivalent Ru, and four As atoms. There are two shorter (2.50 Å) and two longer (2.51 Å) Ru–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six Ti and three Ru atoms. In the second As site, As is bonded in a 1-coordinate geometry to three Ti and six Ru 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:
1694950
Report Number(s):
mp-1208217
Country of Publication:
United States
Language:
English

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Related Subjects

36 MATERIALS SCIENCE
As-Ru-Ti
TiAsRu
crystal structure