Materials Data on Na2CuPCO7 by Materials Project

Na2CuCPO7 crystallizes in the monoclinic P2_1/m 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 2.26–2.58 Å. Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.21 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.30 Å) C–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Cu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Cu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu3+, and one P5+ atom.

Na₂CuCPO₇ 结晶于单斜晶系P₂₁/m空间群。该晶体为三维结构。Na⁺以六配位构型与六个O²⁻离子成键，Na–O键的键长分布范围为2.26~2.58 Å。Cu³⁺与六个O²⁻离子成键，形成畸变的CuO₆八面体，该八面体与四个等价的PO₄四面体共享顶点。Cu–O键的键长分布范围为2.01~2.21 Å。C⁴⁺以平面三角形构型与三个O²⁻离子成键，C–O键长包含一个较短的1.26 Å与两个较长的1.30 Å。P⁵⁺与四个O²⁻离子成键，形成PO₄四面体，该四面体与四个等价的CuO₆八面体共享顶点，此类共顶点八面体的倾斜角范围为44°~55°。P–O键的键长分布范围为1.54~1.57 Å。晶体中存在六个不等价的O²⁻位点：在第一个O²⁻位点中，O²⁻以三配位构型与两个等价的Na⁺以及一个C⁴⁺原子成键；在第二个O²⁻位点中，O²⁻以畸变三角锥构型与两个等价的Na⁺、一个Cu³⁺以及一个C⁴⁺原子成键；在第三个O²⁻位点中，O²⁻以畸变矩形跷跷板构型与两个等价的Na⁺、一个Cu³⁺以及一个C⁴⁺原子成键；在第四个O²⁻位点中，O²⁻以三配位构型与一个Na⁺、一个Cu³⁺以及一个P⁵⁺原子成键；在第五个O²⁻位点中，O²⁻以矩形跷跷板构型与两个等价的Na⁺、一个Cu³⁺以及一个P⁵⁺原子成键；在第六个O²⁻位点中，O²⁻以四配位构型与两个等价的Na⁺、一个Cu³⁺以及一个P⁵⁺原子成键。