Materials Data on NaBi2AuO5 by Materials Project

NaAuBi2O5 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.57 Å. There are two inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.03 Å. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.04 Å. Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.15–2.48 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+, one Au3+, and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing ONaBi2Au tetrahedra. In the second O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Bi3+ atoms to form corner-sharing ONa2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, one Au3+, and two equivalent Bi3+ atoms.

NaAuBi2O5结晶于四方晶系P-4b2空间群，其晶体结构为三维网状结构。Na⁺采取六配位构型，与六个O²⁻阴离子配位，Na–O键的键长分布于2.40~2.57 Å区间。体系存在两个不等价的Au³⁺配位位点：在第一个Au³⁺位点中，Au³⁺以平面正方形配位构型与四个等价的O²⁻阴离子配位，所有Au–O键长均为2.03 Å；在第二个Au³⁺位点中，Au³⁺以矩形跷跷板型配位构型与四个等价的O²⁻阴离子配位，所有Au–O键长均为2.04 Å。Bi³⁺与五个O²⁻阴离子配位，形成兼具畸变顶角共享与边共享特征的BiO5四方锥结构基元，Bi–O键的键长分布于2.15~2.48 Å区间。体系存在三个不等价的O²⁻配位位点：在第一个O²⁻位点中，O²⁻分别与一个Na⁺、一个Au³⁺及两个等价的Bi³⁺配位，形成兼具畸变顶角共享与边共享特征的ONaBi2Au四面体结构基元；在第二个O²⁻位点中，O²⁻分别与两个等价的Na⁺及两个等价的Bi³⁺配位，形成顶角共享的ONa2Bi2四面体结构基元；在第三个O²⁻位点中，O²⁻以畸变的矩形跷跷板型配位构型，分别与一个Na⁺、一个Au³⁺及两个等价的Bi³⁺配位。