Materials Data on SrCu(Si2O5)2 by Materials Project

SrCuSi4O10 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.55 Å) and four longer (2.81 Å) Sr–O bond lengths. Cu2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cu2+, and one Si4+ atom.

SrCuSi4O10晶体属于四方晶系P4/ncc空间群，其结构为三维骨架结构。Sr²+采取8配位几何构型，与8个O²-离子成键，其中Sr-O键长分为两组：4条较短键长为2.55 Å，4条较长键长为2.81 Å。Cu²+以矩形跷跷板型配位几何与4个等价的O²-离子成键，所有Cu-O键长均为1.95 Å。Si⁴+与4个O²-离子结合形成共顶连接的SiO4四面体，Si-O键长分布范围为1.61~1.65 Å。该晶体存在3个不等价的O²-位点：第一个O²-位点中，O²-以畸变的150°弯曲配位几何与1个Sr²+和2个等价的Si⁴+成键；第二个O²-位点中，O²-以直线型配位几何与2个等价的Si⁴+成键；第三个O²-位点中，O²-以畸变的三角平面配位几何与1个Sr²+、1个Cu²+以及1个Si⁴+成键。