DOI: 10.17188/1281474
title: Materials Data on NaLiGe4O9 by Materials Project

description: LiNaGe4O9 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share a cornercorner with one LiO5 square pyramid, corners with eight GeO4 tetrahedra, and an edgeedge with one GeO6 octahedra. There are a spread of Na–O bond distances ranging from 2.34–2.66 Å. Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one NaO5 square pyramid, corners with six GeO4 tetrahedra, and edges with two equivalent GeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.22 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, a cornercorner with one LiO5 square pyramid, corners with three equivalent NaO5 square pyramids, and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six GeO4 tetrahedra, an edgeedge with one NaO5 square pyramid, and edges with two equivalent LiO5 square pyramids. There are a spread of Ge–O bond distances ranging from 1.89–1.93 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, corners with two equivalent LiO5 square pyramids, corners with three equivalent NaO5 square pyramids, and corners with two GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, corners with two equivalent NaO5 square pyramids, corners with three equivalent LiO5 square pyramids, and corners with two GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ge–O bond distances ranging from 1.75–1.84 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Li1+, and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ge4+ atoms.