DOI: 10.17188/1301551
title: Materials Data on Li2Zn3(Ge3O8)2 by Materials Project

description: Li2Zn3(Ge3O8)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, and edges with six GeO6 octahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There is one shorter (1.94 Å) and three longer (1.99 Å) Li–O bond length. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Zn–O bond distances ranging from 1.96–1.99 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.86–2.04 Å. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.85–2.03 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.85–2.02 Å. In the fourth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.83–2.04 Å. In the fifth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.85–2.01 Å. In the sixth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four ZnO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.86–2.02 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge4+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with four OLiZnGe2 trigonal pyramids and edges with three OLi2Ge2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three Ge4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Ge4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded to one Zn2+ and three Ge4+ atoms to form distorted OZnGe3 trigonal pyramids that share a cornercorner with one OZnGe3 tetrahedra, corners with three OLiZnGe2 trigonal pyramids, and edges with three OLi2Ge2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Zn2+ and three Ge4+ atoms to form distorted OZnGe3 tetrahedra that share corners with six OLi2Ge2 trigonal pyramids and edges with three OLiZnGe2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge4+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with eight OLi2Ge2 trigonal pyramids, an edgeedge with one OZnGe3 tetrahedra, and edges with two OLiZnGe2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Li1+ and two Ge4+ atoms to form distorted OLi2Ge2 trigonal pyramids that share a cornercorner with one OZnGe3 tetrahedra, corners with seven OLiZnGe2 trigonal pyramids, and edges with three OLi2Ge2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Ge4+ atoms to form distorted OLi2Ge2 trigonal pyramids that share a cornercorner with one OZnGe3 tetrahedra, corners with seven OLiZnGe2 trigonal pyramids, and edges with three OLi2Ge2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge4+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with eight OLiZnGe2 trigonal pyramids, an edgeedge with one OZnGe3 tetrahedra, and edges with two OLiZnGe2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ge4+ atoms to form distorted OLiGe3 trigonal pyramids that share corners with two equivalent OZnGe3 tetrahedra and corners with six OLiZnGe2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge4+ atoms to form distorted OLiZnGe2 trigonal pyramids that share a cornercorner with one OZnGe3 tetrahedra, corners with five OLi2Ge2 trigonal pyramids, an edgeedge with one OZnGe3 tetrahedra, and edges with two OLiZnGe2 trigonal pyramids.