Materials Data on Sr4SiP4 by Materials Project

Sr4SiP4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Sr–Si bond length is 3.15 Å. There are three shorter (3.15 Å) and three longer (3.22 Å) Sr–P bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Si4- and six P1- atoms. The Sr–Si bond length is 3.13 Å. There are a spread of Sr–P bond distances ranging from 3.11–3.23 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a distorted tetrahedral geometry to four equivalent Sr2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.29 Å. In the second Si4- site, Si4- is bonded in a distorted tetrahedral geometry to four equivalent Sr2+ and four equivalent P1- atoms. All Si–P bond lengths are 2.28 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a 7-coordinate geometry to six Sr2+ and one Si4- atom. In the second P1- site, P1- is bonded in a 7-coordinate geometry to six Sr2+ and one Si4- atom.

Sr4SiP4结晶于立方P-43n空间群（space group）。该结构为三维骨架结构。存在两类不等价的Sr²+位点。在第一类Sr²+位点中，Sr²+采取七配位几何构型，与1个Si⁴-和6个P¹-原子成键。Sr-Si键长为3.15 Å。存在3条较短的Sr-P键（键长3.15 Å）与3条较长的Sr-P键（键长3.22 Å）。在第二类Sr²+位点中，Sr²+同样采取七配位几何构型，与1个Si⁴-和6个P¹-原子成键，Sr-Si键长为3.13 Å。Sr-P键的键距分布在3.11~3.23 Å之间。存在两类不等价的Si⁴-位点。在第一类Si⁴-位点中，Si⁴-采取畸变四面体几何构型，与4个等价的Sr²+及4个等价的P¹-原子成键，所有Si-P键长均为2.29 Å。在第二类Si⁴-位点中，Si⁴-同样采取畸变四面体几何构型，与4个等价的Sr²+及4个等价的P¹-原子成键，所有Si-P键长均为2.28 Å。存在两类不等价的P¹-位点。在第一类P¹-位点中，P¹-采取七配位几何构型，与6个Sr²+及1个Si⁴-原子成键。在第二类P¹-位点中，P¹-同样采取七配位几何构型，与6个Sr²+及1个Si⁴-原子成键。