Materials Data on Sb4BrO6 by Materials Project

Sb4O6Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sb+3.25+ sites. In the first Sb+3.25+ site, Sb+3.25+ is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.02–2.20 Å. In the second Sb+3.25+ site, Sb+3.25+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two equivalent Br1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.20 Å. Both Sb–Br bond lengths are 3.41 Å. In the third Sb+3.25+ site, Sb+3.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.16 Å. In the fourth Sb+3.25+ site, Sb+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ and one Br1- atom. The O–Br bond length is 3.54 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ and two equivalent Br1- atoms. There are one shorter (3.45 Å) and one longer (3.63 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ and one Br1- atom. The O–Br bond length is 3.44 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. Br1- is bonded in a 4-coordinate geometry to two equivalent Sb+3.25+ and four O2- atoms.

Sb4O6Br 以单斜晶系C2/m空间群结晶。该结构为三维结构，包含四个不等价的平均氧化态为+3.25的锑离子（Sb+3.25+）位点。在第一个Sb+3.25+位点中，Sb+3.25+与四个O2-原子成键，形成畸变的顶角共享型SbO4三角锥形配位多面体，Sb-O键的键长分布范围为2.02~2.20埃（Å）。在第二个Sb+3.25+位点中，Sb+3.25+采取畸变矩形跷跷板型配位几何构型，与四个O2-原子和两个等价的Br1-原子成键，Sb-O键的键长分布范围为2.00~2.20埃，Sb-Br键的键长均为3.41埃。在第三个Sb+3.25+位点中，Sb+3.25+采取畸变平面正方形配位几何构型，与四个O2-原子成键，Sb-O键的键长分布范围为1.98~2.16埃。在第四个Sb+3.25+位点中，Sb+3.25+采取矩形跷跷板型配位几何构型，与四个O2-原子成键，Sb-O键的键长分布范围为2.01~2.17埃。该结构包含六个不等价的O2-位点：在第一个O2-位点中，O2-采取畸变非共面三角配位几何构型，与三个Sb+3.25+原子和一个Br1-原子成键，O-Br键长为3.54埃；在第二个O2-位点中，O2-为三配位结构，与三个Sb+3.25+原子和两个等价的Br1-原子成键，O-Br键长分别为3.45埃（较短）与3.63埃（较长）；在第三个O2-位点中，O2-采取畸变非共面三角配位几何构型，仅与三个Sb+3.25+原子成键；在第四个O2-位点中，O2-为三配位结构，与三个Sb+3.25+原子和一个Br1-原子成键，O-Br键长为3.44埃；在第五个O2-位点中，O2-采取120°弯折型配位几何构型，仅与两个Sb+3.25+原子成键；在第六个O2-位点中，O2-同样采取120°弯折型配位几何构型，仅与两个Sb+3.25+原子成键。Br1-采取四配位结构，与两个等价的Sb+3.25+原子和四个O2-原子成键。