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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiNCl by Materials Project

TiNCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiNCl sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to four equivalent N3- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing TiN4Cl2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.00 Å) and two longer (2.02 Å) Ti–N bond lengths. Both Ti–Cl bond lengths are 2.46 Å. N3- is bonded in a see-saw-like geometry to four equivalent Ti4+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(NCl)3 by Materials Project

Ti(NCl)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Ti(NCl)3 ribbon oriented in the (1, 0, 0) direction. Ti4+ is bonded to two equivalent N+0.33- and four Cl1- atoms to form distorted edge-sharing TiN2Cl4 octahedra. There are one shorter (2.09 Å) and one longer (2.18 Å) Ti–N bond lengths. There are a spread of Ti–Cl bond distances ranging from 2.20–2.70 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Ti4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(NCl3)2 by Materials Project

TiCl6N2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight ammonia molecules and four TiCl6 clusters. In each TiCl6 cluster, Ti4+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Ti–Cl bond lengths are 2.34 Å. Cl1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗