Materials Data on TiC2(NF)6 by Materials Project

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

DOI:https://doi.org/10.17188/1712302· OSTI ID:1712302

TiC(NF2)3CN3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two guanidine molecules and one TiC(NF2)3 sheet oriented in the (0, 0, 1) direction. In the TiC(NF2)3 sheet, Ti4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.89 Å) and four longer (1.90 Å) Ti–F bond length. C4+ is bonded in a trigonal planar geometry to three N1- atoms. There is one shorter (1.34 Å) and two longer (1.35 Å) C–N bond length. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and two F1- atoms. There are one shorter (2.43 Å) and one longer (2.56 Å) N–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent N1- atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Ti4+ and one N1- atom.

• 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: 1712302
• Report Number(s): mp-1208230
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-F-N-Ti
TiC2(NF)6
crystal structure