Materials Data on TiGeRu by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1704727· OSTI ID:1704727

TiRuGe 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 11-coordinate geometry to six Ru and five Ge atoms. There are a spread of Ti–Ru bond distances ranging from 2.75–2.90 Å. There are four shorter (2.71 Å) and one longer (2.94 Å) Ti–Ge bond lengths. In the second Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Ru and five Ge atoms. Both Ti–Ru bond lengths are 2.88 Å. There are two shorter (2.67 Å) and three longer (2.68 Å) Ti–Ge bond lengths. In the third Ti site, Ti is bonded in a 9-coordinate geometry to four Ru and five Ge atoms. There are two shorter (2.83 Å) and two longer (2.88 Å) Ti–Ru bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.68–2.74 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four Ti and four Ge atoms. All Ru–Ge bond lengths are 2.53 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to four Ti and four Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.48–2.52 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to three Ti and six Ru atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ti and three 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: 1704727
• Report Number(s): mp-1188712
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-Ru-Ti
TiGeRu
crystal structure