Materials Data on Li3Zn3(Ge3O8)2 by Materials Project

Abstract

Li3Zn3(Ge3O8)2 is Spinel-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six GeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.13–2.15 Å. In the second 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 a spread of Li–O bond distances ranging from 2.12–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are three shorter (2.01 Å) and one longer (2.02 Å) Li–O bond lengths. 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 three LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Zn–O bond distances ranging from 2.00–2.02 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Zn–O bond distances ranging from 2.00–2.02 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine GeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. There are six inequivalent Ge+3.83+ sites. In the first Ge+3.83+ site, Ge+3.83+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five 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 1.90–2.02 Å. In the second Ge+3.83+ site, Ge+3.83+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.87–2.06 Å. In the third Ge+3.83+ site, Ge+3.83+ is bonded to six O2- atoms to form GeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five ZnO4 tetrahedra, edges with two LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.91–2.03 Å. In the fourth Ge+3.83+ site, Ge+3.83+ 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 LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.87–2.05 Å. In the fifth Ge+3.83+ site, Ge+3.83+ 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 1.87–2.05 Å. In the sixth Ge+3.83+ site, Ge+3.83+ 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 LiO6 octahedra, and edges with four GeO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.91–2.02 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with ten OLiZnGe2 trigonal pyramids and edges with two OLi2Ge2 trigonal pyramids. In the second O2- site, O2- is bonded to one Zn2+ and three Ge+3.83+ atoms to form a mixture of distorted corner and edge-sharing OZnGe3 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiZnGe2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Zn2+, and two Ge+3.83+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with ten OZnGe3 trigonal pyramids and edges with two OLi2Ge2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiZnGe2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with nine OLi2Ge2 trigonal pyramids and edges with three OZnGe3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three Ge+3.83+ atoms. In the ninth O2- site, O2- is bonded to one Zn2+ and three Ge+3.83+ atoms to form distorted OZnGe3 trigonal pyramids that share corners with ten OLi2Ge2 trigonal pyramids and edges with three OLiZnGe2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Li1+ and two Ge+3.83+ atoms to form distorted OLi2Ge2 trigonal pyramids that share corners with twelve OZnGe3 trigonal pyramids and edges with two OLiZnGe2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with ten OLi2Ge2 trigonal pyramids and edges with three OZnGe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Li1+ and two Ge+3.83+ atoms to form distorted OLi2Ge2 trigonal pyramids that share corners with twelve OZnGe3 trigonal pyramids and edges with two OLiZnGe2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Ge+3.83+ atoms to form distorted OLi2Ge2 trigonal pyramids that share corners with twelve OZnGe3 trigonal pyramids and edges with two OLiZnGe2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form distorted OLiZnGe2 trigonal pyramids that share corners with eleven OLi2Ge2 trigonal pyramids and edges with three OZnGe3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Ge+3.83+ atoms to form distorted OLiGe3 trigonal pyramids that share corners with twelve OZnGe3 trigonal pyramids and edges with two OLi2Ge2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Zn2+, and two Ge+3.83+ atoms to form a mixture of distorted corner and edge-sharing OLiZnGe2 trigonal pyramids.