Materials Data on NaErGeO4 by Materials Project

NaErGeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four equivalent ErO6 octahedra, corners with two equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, edges with two equivalent ErO6 octahedra, and edges with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Na–O bond distances ranging from 2.38–2.55 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with four equivalent NaO6 octahedra, corners with four equivalent ErO6 octahedra, corners with four equivalent GeO4 tetrahedra, edges with two equivalent NaO6 octahedra, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Er–O bond distances ranging from 2.21–2.34 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent ErO6 octahedra, an edgeedge with one ErO6 octahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 44–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+, two equivalent Er3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Er3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Er3+, and one Ge4+ atom.

NaErGeO₄源自黑锰矿（Hausmannite）型结构，结晶于正交晶系（orthorhombic）Pnma空间群。该结构为三维骨架。Na⁺与六个O²⁻配位形成NaO₆八面体，该八面体与四个等价的ErO₆八面体共享顶点、与两个等价的GeO₄四面体共享顶点，同时与两个等价的NaO₆八面体共享棱、与两个等价的ErO₆八面体共享棱，还与两个等价的GeO₄四面体共享棱。共享顶点的八面体倾斜角范围为61°~66°。Na—O键长分布区间为2.38~2.55 Å。Er³⁺与六个O²⁻配位形成ErO₆八面体，该八面体与四个等价的NaO₆八面体、四个等价的ErO₆八面体以及四个等价的GeO₄四面体共享顶点，同时与两个等价的NaO₆八面体共享棱，还与一个GeO₄四面体共享棱。共享顶点的八面体倾斜角范围为47°~66°。Er—O键长分布区间为2.21~2.34 Å。Ge⁴⁺与四个O²⁻配位形成GeO₄四面体，该四面体与两个等价的NaO₆八面体共享顶点、与四个等价的ErO₆八面体共享顶点，还与一个ErO₆八面体共享棱，同时与两个等价的NaO₆八面体共享棱。共享顶点的八面体倾斜角范围为44°~63°。Ge—O键长分布区间为1.75~1.81 Å。体系中存在三个不等价的O²⁻位点。在第一个O²⁻位点中，O²⁻以畸变的矩形跷跷板型配位几何与一个Na⁺、两个等价的Er³⁺以及一个Ge⁴⁺配位结合。在第二个O²⁻位点中，O²⁻以畸变的矩形跷跷板型配位几何与两个等价的Na⁺、一个Er³⁺以及一个Ge⁴⁺配位结合。在第三个O²⁻位点中，O²⁻以四配位几何与两个等价的Na⁺、一个Er³⁺以及一个Ge⁴⁺配位结合。