Materials Data on Sb3TeClO6 by Materials Project

Sb3TeO6Cl crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Sb3TeO6Cl sheets oriented in the (1, 0, 0) direction. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ 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 1.96–2.21 Å. In the second Sb3+ site, Sb3+ 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 1.99–2.18 Å. In the third Sb3+ site, Sb3+ 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 2.02–2.17 Å. Te4+ is bonded in a 4-coordinate geometry to four O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.17 Å. Both Te–Cl bond lengths are 3.29 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sb3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sb3+, two equivalent Te4+, and one Cl1- atom. The O–Cl bond length is 3.18 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. Cl1- is bonded in a 8-coordinate geometry to two equivalent Te4+ and one O2- atom.Sb₃TeO₆Cl晶体属于单斜晶系Cm空间群。该晶体为二维结构，包含两张沿(1, 0, 0)方向排布的Sb₃TeO₆Cl片层。 体系中存在三个不等价的三价锑（Sb³⁺）位点。在第一个Sb³⁺位点中，Sb³⁺采取畸变矩形跷跷板型配位几何，与四个二价氧（O²⁻）原子配位，Sb-O键长分布范围为1.96~2.21 Å。在第二个Sb³⁺位点中，Sb³⁺同样采取畸变矩形跷跷板型配位几何与四个O²⁻原子配位，Sb-O键长分布范围为1.99~2.18 Å。在第三个Sb³⁺位点中，Sb³⁺仍以畸变矩形跷跷板型配位几何结合四个O²⁻原子，Sb-O键长分布范围为2.02~2.17 Å。 四价碲（Te⁴⁺）采取四配位几何，与四个O²⁻原子和两个等价的一价氯（Cl⁻）原子配位，Te-O键长分布范围为1.89~2.17 Å，两条Te-Cl键长均为3.29 Å。 体系中存在六个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻采取畸变三角平面配位几何，与两个等价的Sb³⁺原子和一个Te⁴⁺原子配位。在第二个O²⁻位点中，O²⁻采取三配位几何，与一个Sb³⁺、两个等价的Te⁴⁺以及一个Cl⁻原子配位，O-Cl键长为3.18 Å。在第三个O²⁻位点中，O²⁻采取三配位几何，与三个Sb³⁺原子配位。在第四个O²⁻位点中，O²⁻采取三配位几何，与三个Sb³⁺原子配位。在第五个O²⁻位点中，O²⁻采取120°弯折型配位几何，与一个Sb³⁺和一个Te⁴⁺原子配位。在第六个O²⁻位点中，O²⁻采取120°弯折型配位几何，与两个Sb³⁺原子配位。 Cl⁻采取八配位几何，与两个等价的Te⁴⁺原子和一个O²⁻原子配位。