Materials Data on Ti3Cr9Si4 by Materials Project

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

DOI:https://doi.org/10.17188/1725527· OSTI ID:1725527

Ti3Cr9Si4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to ten Cr and four Si atoms. There are a spread of Ti–Cr bond distances ranging from 2.27–2.84 Å. There are one shorter (2.58 Å) and three longer (2.59 Å) Ti–Si bond lengths. In the second Ti site, Ti is bonded in a 6-coordinate geometry to six Cr and four Si atoms. There are a spread of Ti–Cr bond distances ranging from 2.29–2.85 Å. There are a spread of Ti–Si bond distances ranging from 2.58–2.63 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to six Cr and four Si atoms. There are a spread of Ti–Cr bond distances ranging from 2.29–2.85 Å. There are three shorter (2.59 Å) and one longer (2.63 Å) Ti–Si bond lengths. There are seven inequivalent Cr sites. In the first Cr site, Cr is bonded in a 6-coordinate geometry to two equivalent Ti, eight Cr, and four Si atoms. There are a spread of Cr–Cr bond distances ranging from 2.26–2.84 Å. There are one shorter (2.54 Å) and three longer (2.58 Å) Cr–Si bond lengths. In the second Cr site, Cr is bonded in a 6-coordinate geometry to three Ti, seven Cr, and four Si atoms. There are a spread of Cr–Cr bond distances ranging from 2.29–2.85 Å. There are a spread of Cr–Si bond distances ranging from 2.56–2.59 Å. In the third Cr site, Cr is bonded in a 6-coordinate geometry to three Ti, seven Cr, and four Si atoms. There are a spread of Cr–Cr bond distances ranging from 2.29–2.84 Å. There are a spread of Cr–Si bond distances ranging from 2.54–2.63 Å. In the fourth Cr site, Cr is bonded in a 6-coordinate geometry to two Ti, four equivalent Cr, and four Si atoms. There are a spread of Cr–Si bond distances ranging from 2.56–2.60 Å. In the fifth Cr site, Cr is bonded in a 6-coordinate geometry to two Ti, eight Cr, and four Si atoms. Both Cr–Cr bond lengths are 2.84 Å. There are one shorter (2.56 Å) and three longer (2.57 Å) Cr–Si bond lengths. In the sixth Cr site, Cr is bonded in a 6-coordinate geometry to two equivalent Ti, four Cr, and four Si atoms. There are three shorter (2.58 Å) and one longer (2.63 Å) Cr–Si bond lengths. In the seventh Cr site, Cr is bonded in a 6-coordinate geometry to two equivalent Ti, eight Cr, and four Si atoms. There are a spread of Cr–Si bond distances ranging from 2.54–2.58 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to three Ti and nine Cr atoms to form SiTi3Cr9 cuboctahedra that share edges with six SiTi3Cr9 cuboctahedra and faces with eight SiTi4Cr8 cuboctahedra. In the second Si site, Si is bonded to three Ti and nine Cr atoms to form SiTi3Cr9 cuboctahedra that share edges with six SiTi3Cr9 cuboctahedra and faces with eight SiTi4Cr8 cuboctahedra. In the third Si site, Si is bonded to four Ti and eight Cr atoms to form SiTi4Cr8 cuboctahedra that share edges with six SiTi4Cr8 cuboctahedra and faces with eight SiTi3Cr9 cuboctahedra. In the fourth Si site, Si is bonded to two equivalent Ti and ten Cr atoms to form SiTi2Cr10 cuboctahedra that share edges with six SiTi4Cr8 cuboctahedra and faces with eight SiTi3Cr9 cuboctahedra.

• 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: 1725527
• Report Number(s): mp-1217202
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Si-Ti
Ti3Cr9Si4
crystal structure