Materials Data on Bi4Au2O9 by Materials Project

Au2Bi4O9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.02–2.06 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.02–2.06 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.87 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.76 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted corner-sharing BiO6 pentagonal pyramids. There are a spread of Bi–O bond distances ranging from 2.18–2.85 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.95 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Au3+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Au3+ and three Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Au3+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Au3+ and three Bi3+ atoms. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Au3+ and three equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Au3+ and three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Au3+ and three Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Au3+ and two Bi3+ atoms.

Au₂Bi₄O₉晶体以正交晶系（orthorhombic）Pbca空间群结晶，其结构为三维骨架结构。该晶体存在两个不等价的三价金（Au³+）晶位：在第一个Au³+晶位中，Au³+以矩形跷跷板型配位几何与四个二价氧（O²-）原子配位，Au-O键的键长分布范围为2.02~2.06埃；在第二个Au³+晶位中，Au³+同样以矩形跷跷板型配位几何与四个O²-原子配位，其Au-O键长分布范围同样为2.02~2.06埃。
该晶体存在四个不等价的三价铋（Bi³+）晶位：在第一个Bi³+晶位中，Bi³+以七配位构型与七个O²-原子配位，Bi-O键长分布范围为2.25~2.87埃；在第二个Bi³+晶位中，Bi³+以八配位构型与八个O²-原子配位，Bi-O键长分布范围为2.29~2.76埃；在第三个Bi³+晶位中，Bi³+与六个O²-原子配位，形成畸变的共顶点BiO₆五角锥结构，Bi-O键长分布范围为2.18~2.85埃；在第四个Bi³+晶位中，Bi³+以六配位构型与六个O²-原子配位，Bi-O键长分布范围为2.21~2.95埃。
该晶体同时存在九个不等价的O²-晶位：在第一个O²-晶位中，O²-以四配位构型与1个Au³+和3个等价的Bi³+原子配位；在第二个O²-晶位中，O²-以四配位构型与1个Au³+和3个Bi³+原子配位；在第三个O²-晶位中，O²-以四配位构型与1个Au³+和3个Bi³+原子配位；在第四个O²-晶位中，O²-以四配位构型与1个Au³+和3个Bi³+原子配位；在第五个O²-晶位中，O²-与四个Bi³+原子配位，形成畸变的共边OBi₄四面体结构；在第六个O²-晶位中，O²-以四配位构型与1个Au³+和3个等价的Bi³+原子配位；在第七个O²-晶位中，O²-以四配位构型与1个Au³+和3个Bi³+原子配位；在第八个O²-晶位中，O²-以四配位构型与1个Au³+和3个Bi³+原子配位；在第九个O²-晶位中，O²-以畸变的三角非共面配位几何与1个Au³+和2个Bi³+原子配位。