Materials Data on Na5CuCO5 by Materials Project

Na5CuCO5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.39 Å. In the second Na1+ site, Na1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.53 Å. In the third Na1+ site, Na1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.39 Å) and two longer (2.41 Å) Na–O bond lengths. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cu1+ atom to form corner-sharing ONa5Cu octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom.

Na₅CuCO₅晶体结晶于正交晶系（orthorhombic）Pmm2空间群，其结构为三维骨架结构。体系中存在三个不等价的Na⁺配位位点：
在第一个Na⁺位点中，Na⁺以畸变矩形跷跷板型配位几何与4个O²⁻离子成键，Na–O键长分布范围为2.28~2.39 Å；
在第二个Na⁺位点中，Na⁺以跷跷板型配位几何与4个O²⁻离子成键，Na–O键长分布范围为2.44~2.53 Å；
在第三个Na⁺位点中，Na⁺以矩形跷跷板型配位几何与4个O²⁻离子成键，存在2个较短（2.39 Å）和2个较长（2.41 Å）的Na–O键长。
Cu⁺以直线型配位几何与2个等价的O²⁻离子成键，Cu–O键长均为1.81 Å。
C⁴⁺以平面三角形配位几何与3个O²⁻离子成键，存在2个较短（1.30 Å）和1个较长（1.31 Å）的C–O键长。
体系中同时存在三个不等价的O²⁻配位位点：在第一个O²⁻位点中，O²⁻与5个Na⁺和1个Cu⁺原子配位，形成共角配位的ONa₅Cu八面体，该类共角八面体的倾斜角度范围为1°~11°；在第二个O²⁻位点中，O²⁻为单配位，与3个Na⁺和1个C⁴⁺原子成键；在第三个O²⁻位点中，O²⁻为单配位，与4个Na⁺和1个C⁴⁺原子成键。