Materials Data on Hg4SbO6 by Materials Project

Hg4SbO6 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Hg4SbO6 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Hg+1.75+ sites. In the first Hg+1.75+ site, Hg+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.11–2.30 Å. In the second Hg+1.75+ site, Hg+1.75+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.26 Å) and one longer (2.27 Å) Hg–O bond lengths. Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (1.96 Å) and four longer (2.11 Å) Sb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg+1.75+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Hg+1.75+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Hg+1.75+ and one Sb5+ atom.

Hg₄SbO₆ 属于单斜晶系（monoclinic）Cm空间群（space group）。该晶体为二维结构，包含两片沿(0, 1, 0)方向排布的Hg₄SbO₆片层。晶体结构中存在两类不等价的Hg+1.75+位点：在第一类Hg+1.75+位点中，Hg+1.75+以类矩形跷跷板几何构型与四个O²⁻原子成键，Hg-O键长分布范围为2.11~2.30埃（Å）。在第二类Hg+1.75+位点中，Hg+1.75+为二配位构型，与两个O²⁻原子成键，其Hg-O键长分别为较短的2.26埃与较长的2.27埃。Sb⁵+以八面体几何构型与六个O²⁻原子成键，包含两条1.96埃的较短键长与四条2.11埃的较长键长。晶体结构中存在四类不等价的O²⁻位点：第一类O²⁻位点中，O²⁻以三配位几何构型与两个等价的Hg+1.75+及一个Sb⁵+原子成键；第二类O²⁻位点中，O²⁻以平面三角形几何构型与两个Hg+1.75+及一个Sb⁵+原子成键；第三类O²⁻位点与第二类一致，同样为平面三角形配位，与两个Hg+1.75+及一个Sb⁵+原子成键；第四类O²⁻位点则与第一类一致，以三配位几何构型与两个等价的Hg+1.75+及一个Sb⁵+原子成键。