Materials Data on Ti4Cr2Ge5 by Materials Project

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

DOI:https://doi.org/10.17188/1675402· OSTI ID:1675402

Ti4Cr2Ge5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Ti, four Cr, and six Ge atoms. Both Ti–Ti bond lengths are 2.84 Å. There are two shorter (2.60 Å) and two longer (2.90 Å) Ti–Cr bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.55–2.72 Å. In the second Ti site, Ti is bonded in a 6-coordinate geometry to three Ti, one Cr, and six Ge atoms. There are one shorter (2.98 Å) and one longer (3.01 Å) Ti–Ti bond lengths. The Ti–Cr bond length is 2.84 Å. There are a spread of Ti–Ge bond distances ranging from 2.63–2.74 Å. In the third Ti site, Ti is bonded in a 12-coordinate geometry to six Ti and six Ge atoms. There are one shorter (2.52 Å) and one longer (2.67 Å) Ti–Ti bond lengths. There are a spread of Ti–Ge bond distances ranging from 2.72–2.99 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 7-coordinate geometry to two equivalent Ti, two equivalent Cr, and seven Ge atoms. Both Cr–Cr bond lengths are 2.93 Å. There are a spread of Cr–Ge bond distances ranging from 2.60–2.77 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to four Ti, two equivalent Cr, and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.52–2.75 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Ti and four Cr atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Ti, two equivalent Cr, and two equivalent Ge atoms. There are one shorter (2.47 Å) and one longer (2.72 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ti and three Cr atoms. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to five Ti and two Cr 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: 1675402
• Report Number(s): mp-1217423
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Ge-Ti
Ti4Cr2Ge5
crystal structure