Materials Data on Sb8Cl2O15 by Materials Project

Sb8O13Cl2O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one Sb8O13Cl2 framework. In the Sb8O13Cl2 framework, there are four inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to five O2- atoms to form corner-sharing SbO5 square pyramids. There are a spread of Sb–O bond distances ranging from 1.94–2.05 Å. In the second Sb4+ site, Sb4+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.95–2.55 Å. The Sb–Cl bond length is 3.09 Å. In the third Sb4+ site, Sb4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.93–2.33 Å. In the fourth Sb4+ site, Sb4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.92–2.22 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Sb4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Sb4+ and two Cl1- atoms. There are one shorter (3.28 Å) and one longer (3.43 Å) O–Cl bond lengths. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb4+ and one Cl1- atom. The O–Cl bond length is 3.23 Å. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb4+ and one Cl1- atom. The O–Cl bond length is 3.38 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb4+ and one Cl1- atom. The O–Cl bond length is 3.45 Å. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sb4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Sb4+ and six O2- atoms.

Sb8O13Cl2O2晶体属于单斜晶系C2空间群（monoclinic C2 space group）。该结构为三维骨架结构，包含两个过氧化氢（hydrogen peroxide）分子与一个Sb8O13Cl2骨架。在Sb8O13Cl2骨架中，存在四个非等价的四价锑（Sb⁴⁺）位点。在第一个Sb⁴⁺位点中，Sb⁴⁺与五个二价氧（O²⁻）离子配位，形成共顶点的SbO5四方锥配位单元。Sb-O键的键长分布范围为1.94~2.05 Å。在第二个Sb⁴⁺位点中，Sb⁴⁺采取五配位构型（5-coordinate geometry），与四个O²⁻离子和一个一价氯（Cl⁻）离子配位。Sb-O键的键长分布范围为1.95~2.55 Å，Sb-Cl键的键长为3.09 Å。在第三个Sb⁴⁺位点中，Sb⁴⁺采取畸变矩形跷跷板型几何构型（distorted rectangular see-saw-like geometry），与四个O²⁻离子配位，Sb-O键的键长分布范围为1.93~2.33 Å。在第四个Sb⁴⁺位点中，Sb⁴⁺同样采取畸变矩形跷跷板型几何构型，与四个O²⁻离子配位，Sb-O键的键长分布范围为1.92~2.22 Å。该骨架中存在七个非等价的O²⁻位点。在第一个O²⁻位点中，O²⁻以120°弯曲构型（bent 120 degrees geometry）与两个等价的Sb⁴⁺离子配位。在第二个O²⁻位点中，O²⁻以畸变直线型几何构型（distorted linear geometry）与两个Sb⁴⁺离子和两个Cl⁻离子配位，O-Cl键的键长分别为3.28 Å（较短）与3.43 Å（较长）。在第三个O²⁻位点中，O²⁻以150°弯曲构型与两个Sb⁴⁺离子和一个Cl⁻离子配位，O-Cl键的键长为3.23 Å。在第四个O²⁻位点中，O²⁻采取三配位几何构型（3-coordinate geometry），与三个Sb⁴⁺离子和一个Cl⁻离子配位，O-Cl键的键长为3.38 Å。在第五个O²⁻位点中，O²⁻以畸变三角平面几何构型（distorted trigonal planar geometry）与三个Sb⁴⁺离子配位。在第六个O²⁻位点中，O²⁻采取三配位几何构型，与三个Sb⁴⁺离子和一个Cl⁻离子配位，O-Cl键的键长为3.45 Å。在第七个O²⁻位点中，O²⁻采取三配位几何构型，与三个Sb⁴⁺离子配位。该骨架中存在两个非等价的Cl⁻位点。在第一个Cl⁻位点中，Cl⁻采取四配位几何构型（4-coordinate geometry），与四个O²⁻离子配位。在第二个Cl⁻位点中，Cl⁻采取二配位几何构型（2-coordinate geometry），与两个等价的Sb⁴⁺离子和六个O²⁻离子配位。