Materials Data on CaSiP2 by Materials Project
CaSiP2 crystallizes in the tetragonal P4_12_12 space group. The structure is two-dimensional and consists of sixteen calcium molecules and four SiP2 sheets oriented in the (0, 0, 1) direction. In each SiP2 sheet, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.26–2.28 Å. In the second Si4- site, Si4- is bonded to four P1+ atoms to form corner-sharing SiP4 tetrahedra. There are two shorter (2.24 Å) and two longer (2.27 Å) Si–P bond lengths. There are five inequivalent P1+ sites. In the first P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the second P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the third P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the fourth P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fifth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms.