DOI: 10.17188/1298563
title: Materials Data on Li10Zn3(GeO4)4 by Materials Project

description: Li10Zn3(GeO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra, corners with three LiO4 tetrahedra, corners with four GeO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four ZnO4 tetrahedra, corners with four GeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four ZnO4 tetrahedra, corners with four GeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with four GeO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one ZnO4 tetrahedra, corners with three LiO4 tetrahedra, corners with four GeO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four GeO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.89–2.05 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.44 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four GeO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.10 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three LiO4 tetrahedra, corners with four GeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.03 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with four GeO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four GeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.04 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four GeO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.97–2.05 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four GeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Zn–O bond distances ranging from 1.95–2.07 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 three ZnO4 tetrahedra and corners with nine LiO4 tetrahedra. There is one shorter (1.77 Å) and three longer (1.79 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four ZnO4 tetrahedra, corners with six LiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three ZnO4 tetrahedra, corners with seven LiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with ten LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.83 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Zn2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OLi2ZnGe trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+, one Zn2+, and one Ge4+ atom to form corner-sharing OLi2ZnGe tetrahedra. In the third O2- site, O2- is bonded to two Li1+, one Zn2+, and one Ge4+ atom to form a mixture of corner and edge-sharing OLi2ZnGe tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Zn2+, and one Ge4+ atom to form a mixture of corner and edge-sharing OLi2ZnGe tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Zn2+, and one Ge4+ atom to form a mixture of corner and edge-sharing OLi2ZnGe tetrahedra. In the sixth O2- site, O2- is bonded to two Li1+, one Zn2+, and one Ge4+ atom to form a mixture of corner and edge-sharing OLi2ZnGe tetrahedra. In the seventh O2- site, O2- is bonded to two Li1+, one Zn2+, and one Ge4+ atom to form corner-sharing OLi2ZnGe tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Zn2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OLi2ZnGe trigonal pyramids. In the ninth O2- site, O2- is bonded to two Li1+, one Zn2+, and one Ge4+ atom to form distorted corner-sharing OLi2ZnGe trigonal pyramids. In the tenth O2- site, O2- is bonded to two Li1+, one Zn2+, and one Ge4+ atom to form corner-sharing OLi2ZnGe tetrahedra. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Zn2+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted pentagonal planar geometry to four Li1+ and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+, one Zn2+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form corner-sharing OLi3Ge tetrahedra. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom.