DOI: 10.17188/1709923
title: Materials Data on TiC7(NO)12 by Materials Project

description: TiC6N7O11N2CN3O crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two nitrogen molecules, two unii-p00lq86ufn molecules, and two TiC6N7O11 clusters. In each TiC6N7O11 cluster, Ti4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–2.25 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.42 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.21–1.36 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the fourth C4+ site, C4+ is bonded in a 1-coordinate geometry to three N+0.67- atoms. There are a spread of C–N bond distances ranging from 1.26–1.41 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to two N+0.67- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a linear geometry to one N+0.67- and one O2- atom. The C–N bond length is 1.17 Å. The C–O bond length is 1.30 Å. There are seven inequivalent N+0.67- sites. In the first N+0.67- site, N+0.67- is bonded in a 1-coordinate geometry to one C4+ and one N+0.67- atom. The N–N bond length is 1.29 Å. In the second N+0.67- site, N+0.67- is bonded in a bent 120 degrees geometry to one C4+ and one O2- atom. The N–O bond length is 1.50 Å. In the third N+0.67- site, N+0.67- is bonded in a 1-coordinate geometry to one C4+ and one N+0.67- atom. In the fourth N+0.67- site, N+0.67- is bonded in a 2-coordinate geometry to one N+0.67- and one O2- atom. The N–N bond length is 1.16 Å. The N–O bond length is 2.76 Å. In the fifth N+0.67- site, N+0.67- is bonded in a single-bond geometry to one C4+ atom. In the sixth N+0.67- site, N+0.67- is bonded in a distorted bent 150 degrees geometry to one C4+ and one N+0.67- atom. In the seventh N+0.67- site, N+0.67- is bonded in a single-bond geometry to one C4+ atom. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+ and one O2- atom. The O–O bond length is 1.26 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 bent 120 degrees geometry to two C4+ and one N+0.67- atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Ti4+ and one C4+ atom. In the sixth O2- site, O2- is bonded in an 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+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Ti4+ and one C4+ atom. In the ninth O2- site, O2- is bonded in an L-shaped geometry to one Ti4+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one N+0.67- atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one O2- atom.