Materials Data on Si3PH9 by Materials Project

Abstract

(SiH3)3P is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four phosphine, trisilyl- molecules. there are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one P5+ and three H+0.78+ atoms to form corner-sharing SiPH3 tetrahedra. The Si–P bond length is 2.26 Å. All Si–H bond lengths are 1.49 Å. In the second Si4- site, Si4- is bonded to one P5+ and three H+0.78+ atoms to form corner-sharing SiPH3 tetrahedra. The Si–P bond length is 2.26 Å. All Si–H bond lengths are 1.49 Å. In the third Si4- site, Si4- is bonded to one P5+ and three H+0.78+ atoms to form corner-sharing SiPH3 tetrahedra. The Si–P bond length is 2.26 Å. There is two shorter (1.49 Å) and one longer (1.50 Å) Si–H bond length. P5+ is bonded in a distorted T-shaped geometry to three Si4- atoms. There are nine inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one Si4- atom.