Materials Data on BaCu(SiO3)2 by Materials Project

BaCuSi2O6 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.33 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Si4+ atom.

BaCuSi₂O₆结晶于四方晶系（tetragonal）的I4₁cd空间群（space group）。该结构为三维结构。Ba²+以六配位几何构型与10个O²-成键，Ba-O键的键长范围为2.72~3.33 Å。体系中存在两个不等价的Cu²+位点：在第一个Cu²+位点中，Cu²+以矩形跷跷板型几何构型（rectangular see-saw-like geometry）与4个O²-成键，包含两条键长为1.96 Å的短Cu-O键与两条键长为1.98 Å的长Cu-O键；在第二个Cu²+位点中，Cu²+同样以矩形跷跷板型几何构型与4个O²-成键，包含两条键长为1.95 Å的短Cu-O键与两条键长为1.97 Å的长Cu-O键。体系中存在两个不等价的Si⁴+位点：在第一个Si⁴+位点中，Si⁴+与4个O²-成键形成共顶连接的SiO₄四面体（corner-sharing SiO4 tetrahedra），Si-O键的键长分布在1.63~1.66 Å之间；在第二个Si⁴+位点中，Si⁴+与4个O²-成键形成共顶连接的SiO₄四面体，Si-O键的键长分布在1.62~1.66 Å之间。体系中存在六个不等价的O²-位点：在第一个O²-位点中，O²-以150°弯折几何构型（bent 150 degrees geometry）分别与1个Ba²+和2个Si⁴+成键；在第二个O²-位点中，O²-以二配位几何构型与2个等价的Ba²+、1个Cu²+以及1个Si⁴+成键；在第三个O²-位点中，O²-以三配位几何构型与2个等价的Ba²+、1个Cu²+以及1个Si⁴+成键；在第四个O²-位点中，O²-以150°弯折几何构型分别与1个Ba²+和2个Si⁴+成键；在第五个O²-位点中，O²-以二配位几何构型与2个等价的Ba²+、1个Cu²+以及1个Si⁴+成键；在第六个O²-位点中，O²-以二配位几何构型与2个等价的Ba²+、1个Cu²+以及1个Si⁴+成键。