Materials Data on TiC7(NO)12 by Materials Project

TiC5(NO2)6(CN3)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of four guanidine molecules and one TiC5(NO2)6 framework. In the TiC5(NO2)6 framework, Ti4+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.64–2.45 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.29 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+0.67- atoms. There is two shorter (1.36 Å) and one longer (1.37 Å) C–N bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+0.67- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. There are six inequivalent N+0.67- sites. In the first N+0.67- site, N+0.67- is bonded in a single-bond geometry to one C4+ atom. In the second N+0.67- site, N+0.67- is bonded in a single-bond geometry to one C4+ atom. In the third N+0.67- site, N+0.67- is bonded in a single-bond geometry to one C4+ and one O2- atom. The N–O bond length is 3.13 Å. In the fourth N+0.67- site, N+0.67- is bonded in a single-bond geometry to one C4+ and one O2- atom. The N–O bond length is 3.11 Å. In the fifth N+0.67- site, N+0.67- is bonded in a single-bond geometry to one C4+ and one O2- atom. The N–O bond length is 3.01 Å. In the sixth N+0.67- site, N+0.67- is bonded in a single-bond geometry to one C4+ and one O2- atom. The N–O bond length is 3.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and one O2- atom. The O–O bond length is 2.96 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Ti4+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one O2- atom. The O–O bond length is 2.98 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ti4+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ and two O2- atoms. There are one shorter (2.87 Å) and one longer (2.96 Å) O–O bond lengths. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Ti4+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two N+0.67- and two O2- atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two N+0.67- and two O2- atoms.