Materials Data on Si6C8N2Cl4O3 by Materials Project

Abstract

Si6C8N2O3Cl4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Si6C8N2O3Cl4 clusters. there are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form corner-sharing SiN2O2 tetrahedra. There is one shorter (1.75 Å) and one longer (1.77 Å) Si–N bond length. There is one shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. There is one shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. Both Si–Cl bond lengths are 2.02 Å. In the third Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. There is one shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are one shorter (2.02 Å) and one longer (2.03 Å) Si–Cl bond lengths. In the fourth Si4+ site, Si4+ is bonded in a rectangular see-saw-like geometry to two C1- and two N3- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) Si–C bond length. There is one shorter (1.73 Å) and one longer (1.74 Å) Si–N bond length. In the fifth Si4+ site, Si4+ is bonded in a 1-coordinate geometry to two C1- and one N3- atom. There is one shorter (1.95 Å) and one longer (1.99 Å) Si–C bond length. The Si–N bond length is 1.76 Å. In the sixth Si4+ site, Si4+ is bonded in a 1-coordinate geometry to two C1- and one N3- atom. There is one shorter (1.95 Å) and one longer (1.99 Å) Si–C bond length. The Si–N bond length is 1.76 Å. There are eight inequivalent C1- sites. In the first C1- site, C1- is bonded in a 2-coordinate geometry to one Si4+ and one C1- atom. The C–C bond length is 1.27 Å. In the second C1- site, C1- is bonded in a 1-coordinate geometry to one Si4+ and one C1- atom. In the third C1- site, C1- is bonded in an L-shaped geometry to one Si4+ and one C1- atom. The C–C bond length is 1.36 Å. In the fourth C1- site, C1- is bonded in a water-like geometry to two C1- atoms. The C–C bond length is 1.36 Å. In the fifth C1- site, C1- is bonded in an L-shaped geometry to one Si4+ and one C1- atom. In the sixth C1- site, C1- is bonded in a water-like geometry to two C1- atoms. Both C–C bond lengths are 1.36 Å. In the seventh C1- site, C1- is bonded in an L-shaped geometry to one Si4+ and one C1- atom. In the eighth C1- site, C1- is bonded in an L-shaped geometry to one Si4+ and one C1- atom. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to three Si4+ atoms. In the second N3- site, N3- is bonded in a distorted T-shaped geometry to three Si4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ 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.