Materials Data on Na2LuPCO7 by Materials Project

Na2LuCPO7 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 2.22–2.73 Å. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.19–2.28 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent LuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Lu3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Na1+, one Lu3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Lu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Lu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Lu3+, and one P5+ atom.

Na₂LuCPO₇结晶于单斜晶系P2₁/m空间群。该晶体为三维骨架结构。Na⁺以六配位构型与6个O²⁻配位，Na–O键长分布范围为2.22~2.73 Å。Lu³⁺与6个O²⁻配位形成畸变的LuO₆八面体，该八面体与4个等价的PO₄四面体共顶点相连，Lu–O键长分布范围为2.19~2.28 Å。C⁴⁺以平面三角形构型与3个O²⁻配位，C–O键长分布范围为1.26~1.33 Å。P⁵⁺与4个O²⁻配位形成PO₄四面体，该四面体与4个等价的LuO₆八面体共顶点相连；共顶点八面体的倾斜角范围为40°~60°，P–O键长分布范围为1.54~1.58 Å。该晶体中存在6个非等价的O²⁻位点：在第1个O²⁻位点中，O²⁻以畸变平面三角形构型与2个等价的Na⁺和1个C⁴⁺配位。在第2个O²⁻位点中，O²⁻以变形矩形跷跷板构型与2个等价的Na⁺、1个Lu³⁺和1个C⁴⁺配位。在第3个O²⁻位点中，O²⁻以畸变三角锥形构型与2个等价的Na⁺、1个Lu³⁺和1个C⁴⁺配位。在第4个O²⁻位点中，O²⁻以三配位构型与1个Na⁺、1个Lu³⁺和1个P⁵⁺配位。在第5个O²⁻位点中，O²⁻以变形矩形跷跷板构型与2个等价的Na⁺、1个Lu³⁺和1个P⁵⁺配位。在第6个O²⁻位点中，O²⁻以四配位构型与2个等价的Na⁺、1个Lu³⁺和1个P⁵⁺配位。