Materials Data on Ba3(Si2P3)2 by Materials Project

Abstract

(Ba)3(Si2P3)2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of six barium molecules and one Si2P3 sheet oriented in the (0, 0, 1) direction. In the Si2P3 sheet, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 2-coordinate geometry to two equivalent Si4- and two P+1.67+ atoms. There are one shorter (2.38 Å) and one longer (2.53 Å) Si–Si bond lengths. Both Si–P bond lengths are 2.26 Å. In the second Si4- site, Si4- is bonded to four P+1.67+ atoms to form corner-sharing SiP4 tetrahedra. There are a spread of Si–P bond distances ranging from 2.26–2.33 Å. There are four inequivalent P+1.67+ sites. In the first P+1.67+ site, P+1.67+ is bonded in an L-shaped geometry to two Si4- atoms. The P–Si bond length is 2.26 Å. In the second P+1.67+ site, P+1.67+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the third P+1.67+ site, P+1.67+ is bonded in a water-like geometry to two equivalent Si4- atoms. In the fourth P+1.67+ site, P+1.67+ is bonded in an L-shaped geometry to two Si4- atoms.