Materials Data on TaSi2PH18C6(NCl3)2 by Materials Project

Abstract

TaSi2C6PH18(NCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TaSi2C6PH18(NCl3)2 clusters. Ta5+ is bonded in a 6-coordinate geometry to one N3- and five Cl1- atoms. The Ta–N bond length is 1.86 Å. There are a spread of Ta–Cl bond distances ranging from 2.34–2.80 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one PN2Cl2 tetrahedra. There is two shorter (1.87 Å) and one longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.86 Å. In the second Si4+ site, Si4+ is bonded to three C4- and one N3- atom to form SiC3N tetrahedra that share a cornercorner with one SiC3N tetrahedra and a cornercorner with one PN2Cl2 tetrahedra. There is one shorter (1.87 Å) and two longer (1.88 Å) Si–C bond length. The Si–N bond length is 1.86 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fifth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form distorted corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C4- site, C4- is bonded to one Si4+ and three H1+ atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. P5+ is bonded to two N3- and two Cl1- atoms to form PN2Cl2 tetrahedra that share corners with two SiC3N tetrahedra. There is one shorter (1.58 Å) and one longer (1.62 Å) P–N bond length. Both P–Cl bond lengths are 2.03 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two Si4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. There are eighteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ta5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom.