Materials Data on Nd(SiP3)2 by Materials Project

Abstract

NdSi2P5P crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of sixteen neodymium molecules; sixteen phosphine molecules; and four Si2P5 sheets oriented in the (0, 1, 0) direction. In each Si2P5 sheet, there are four 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 2.23–2.30 Å. In the second 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 2.24–2.28 Å. In the third 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 2.20–2.28 Å. In the fourth 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 2.24–2.28 Å. There are twelve 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 an L-shaped geometry to two equivalent Si4- atoms. In the third P1+ site, P1+ is bonded in a water-like geometry to two equivalent 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. In the sixth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the seventh P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the eighth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom. In the ninth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the tenth P1+ site, P1+ is bonded in a water-like geometry to two Si4- atoms. In the eleventh P1+ site, P1+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the twelfth P1+ site, P1+ is bonded in a single-bond geometry to one Si4- atom.