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DOE OSTI2020

Materials Data on Li10Zn3(GeO4)4 by Materials Project

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 LiO4 tetrahedra, a cornercorner with one ZnO4 tetrahedra, corners with four GeO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent ZnO4 tetrahedra, corners with two GeO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one ZnO4 tetrahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with two ZnO4 tetrahedra, corners with four GeO4 tetrahedra, corners with two LiO4 trigonal pyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.73 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, corners with four GeO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.17 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.04 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent 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 1.90–2.05 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two ZnO4 tetrahedra, corners with four GeO4 tetrahedra, corners with two LiO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.30 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.13 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 a cornercorner with one LiO4 tetrahedra, corners with four GeO4 tetrahedra, corners with three LiO4 trigonal pyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.08 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four GeO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Zn–O bond distances ranging from 1.93–2.08 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three LiO4 tetrahedra, corners with four GeO4 tetrahedra, and corners with three LiO4 trigonal pyramids. There are a spread of Zn–O bond distances ranging from 1.95–2.09 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, corners with five LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ge–O bond distances ranging from 1.73–1.83 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four ZnO4 tetrahedra and corners with four LiO4 trigonal pyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three ZnO4 tetrahedra, and corners with four LiO4 trigonal pyramids. There is one shorter (1.78 Å) and three longer (1.79 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two ZnO4 tetrahedra, corners with six LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. There are a spread of Ge–O bond distances ranging from 1.77–1.85 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 distorted OLi2ZnGe tetrahedra that share corners with three OLi3ZnGe trigonal bipyramids and corners with three OLi2ZnGe trigonal pyramids. In the second O2- site, O2- is bonded to three Li1+, one Zn2+, and one Ge4+ atom to form distorted OLi3ZnGe trigonal bipyramids that share corners with two equivalent OLi2ZnGe tetrahedra, a cornercorner with one OLi4Ge trigonal bipyramid, a cornercorner with one OLi2ZnGe trigonal pyramid, and an edgeedge with one OLi2ZnGe trigonal pyramid. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Zn2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Zn2+, and one Ge4+ atom to form OLi2ZnGe trigonal pyramids that share corners with two equivalent OLi2ZnGe tetrahedra, an edgeedge with one OLi3ZnGe trigonal bipyramid, and an edgeedge with one OLi2ZnGe trigonal pyramid. In the fifth O2- site, O2- is bonded to two Li1+, one Zn2+, and one Ge4+ atom to form distorted OLi2ZnGe trigonal pyramids that share corners with three OLi2ZnGe tetrahedra, a cornercorner with one OLi3ZnGe trigonal bipyramid, and an edgeedge with one OLi2ZnGe trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+, one Zn2+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Zn2+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a see-saw-like geometry to two Li1+, one Zn2+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one Zn2+, and one Ge4+ atom to form OLi2ZnGe tetrahedra that share corners with two equivalent OLi2ZnGe tetrahedra, a cornercorner with one OLi4Ge trigonal bipyramid, and corners with three OLi2ZnGe trigonal pyramids. In the tenth O2- site, O2- is bonded to two Li1+, one Zn2+, and one Ge4+ atom to form OLi2ZnGe tetrahedra that share corners with two equivalent OLi2ZnGe tetrahedra, a cornercorner with one OLi4Ge trigonal bipyramid, and corners with two OLi2ZnGe trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted pentagonal planar geometry to four Li1+ and one Ge4+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one Zn2+, and one Ge4+ atom to form OLi2ZnGe trigonal pyramids that share corners with three OLi2ZnGe tetrahedra and a cornercorner with one OLi4Ge trigonal bipyramid. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Zn2+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form OLi4Ge trigonal bipyramids that share corners with three OLi2ZnGe tetrahedra, a cornercorner with one OLi3ZnGe trigonal bipyramid, and a cornercorner with one OLi2ZnGe trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a distorted pentagonal planar geometry to four Li1+ and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Zn3(GeO4)4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Zn3(Ge3O8)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Zn3(Ge3O8)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2ZnGeO4 by Materials Project

Li2ZnGeO4 is Stannite-like structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent ZnO4 tetrahedra, and corners with four equivalent GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.01 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra and corners with eight LiO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Zn2+, and one Ge4+ atom to form corner-sharing OLi2ZnGe tetrahedra. 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 corner-sharing OLi2ZnGe tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Zn2+, and one Ge4+ atom to form corner-sharing OLi2ZnGe tetrahedra.

36 MATERIALS SCIENCE↗