Materials Data on SiP by Materials Project

Abstract

PSi crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two PSi sheets oriented in the (0, 0, 1) direction. there are six inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to one Si4- and three P4+ atoms to form corner-sharing SiSiP3 tetrahedra. The Si–Si bond length is 2.36 Å. There are two shorter (2.29 Å) and one longer (2.31 Å) Si–P bond lengths. In the second Si4- site, Si4- is bonded to one Si4- and three P4+ atoms to form corner-sharing SiSiP3 tetrahedra. There are two shorter (2.29 Å) and one longer (2.31 Å) Si–P bond lengths. In the third Si4- site, Si4- is bonded to one Si4- and three P4+ atoms to form distorted corner-sharing SiSiP3 tetrahedra. The Si–Si bond length is 2.35 Å. There are one shorter (2.27 Å) and two longer (2.28 Å) Si–P bond lengths. In the fourth Si4- site, Si4- is bonded to one Si4- and three P4+ atoms to form distorted corner-sharing SiSiP3 tetrahedra. There are one shorter (2.27 Å) and two longer (2.28 Å) Si–P bond lengths. In the fifth Si4- site, Si4- is bonded to one Si4- and three P4+ atoms to form distorted corner-sharing SiSiP3 tetrahedra. The Si–Si bond length is 2.35 Å. There are one shorter (2.27 Å) and two longer (2.28 Å) Si–P bond lengths. In the sixth Si4- site, Si4- is bonded to one Si4- and three P4+ atoms to form distorted corner-sharing SiSiP3 tetrahedra. There are one shorter (2.27 Å) and two longer (2.28 Å) Si–P bond lengths. There are six inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a distorted T-shaped geometry to three Si4- atoms. In the second P4+ site, P4+ is bonded in a distorted T-shaped geometry to three Si4- atoms. In the third P4+ site, P4+ is bonded in a distorted T-shaped geometry to three Si4- atoms. In the fourth P4+ site, P4+ is bonded in a distorted T-shaped geometry to three Si4- atoms. In the fifth P4+ site, P4+ is bonded in a distorted T-shaped geometry to three Si4- atoms. In the sixth P4+ site, P4+ is bonded in a distorted T-shaped geometry to three Si4- atoms.