Materials Data on TiSi2C3N2Cl5 by Materials Project

Abstract

TiSi2C3N2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one TiSi2C3N2Cl5 sheet oriented in the (1, 0, 0) direction. Ti4+ is bonded to two N3- and three Cl1- atoms to form distorted TiN2Cl3 trigonal bipyramids that share a cornercorner with one SiC2NCl tetrahedra, an edgeedge with one SiN2Cl2 tetrahedra, and an edgeedge with one TiN2Cl3 trigonal bipyramid. There is one shorter (1.73 Å) and one longer (2.00 Å) Ti–N bond length. There are a spread of Ti–Cl bond distances ranging from 2.42–2.78 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two C+0.33-, one N3-, and one Cl1- atom to form distorted SiC2NCl tetrahedra that share a cornercorner with one SiN2Cl2 tetrahedra and a cornercorner with one TiN2Cl3 trigonal bipyramid. There is one shorter (1.86 Å) and one longer (1.87 Å) Si–C bond length. The Si–N bond length is 1.68 Å. The Si–Cl bond length is 2.04 Å. In the second Si4+ site, Si4+ is bonded to two N3- and two Cl1- atoms to form SiN2Cl2 tetrahedra that share a cornercorner with one SiC2NCl tetrahedra and an edgeedge with one TiN2Cl3 trigonal bipyramid. There is one shorter (1.73 Å) and one longer (1.74 Å) Si–N bond length. There are one shorter (2.04 Å) and one longer (2.05 Å) Si–Cl bond lengths. There are three inequivalent C+0.33- sites. In the first C+0.33- site, C+0.33- is bonded in a 1-coordinate geometry to two C+0.33- and one Cl1- atom. Both C–C bond lengths are 1.38 Å. The C–Cl bond length is 1.73 Å. In the second C+0.33- site, C+0.33- is bonded in a distorted water-like geometry to one Si4+ and one C+0.33- atom. In the third C+0.33- site, C+0.33- is bonded in a distorted water-like geometry to one Si4+ and one C+0.33- atom. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted T-shaped geometry to one Ti4+ and two Si4+ atoms. In the second N3- site, N3- is bonded in an L-shaped geometry to one Ti4+ and one Si4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Ti4+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one C+0.33- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.