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6 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2GeO3 by Materials Project

Li2GeO3 is Enargite-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five equivalent GeO4 tetrahedra and corners with seven equivalent LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.16 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two equivalent GeO4 tetrahedra and corners with ten equivalent LiO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.85 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and two equivalent Ge4+ atoms to form corner-sharing OLi2Ge2 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Li1+ and one Ge4+ atom to form corner-sharing OLi3Ge tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ge9O20 by Materials Project

Li4Ge9O20 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 2.03–2.46 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.42 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.21–2.63 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four GeO4 tetrahedra, a cornercorner with one GeO5 trigonal bipyramid, and an edgeedge with one GeO5 trigonal bipyramid. There are a spread of Ge–O bond distances ranging from 1.86–2.02 Å. In the second 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 GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Ge–O bond distances ranging from 1.75–1.80 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share a cornercorner with one GeO6 octahedra, corners with two GeO4 tetrahedra, and a cornercorner with one GeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There is two shorter (1.76 Å) and two longer (1.78 Å) Ge–O bond length. In the fourth Ge4+ site, Ge4+ is bonded to five O2- atoms to form distorted GeO5 trigonal bipyramids that share a cornercorner with one GeO6 octahedra, corners with three GeO4 tetrahedra, and an edgeedge with one GeO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ge–O bond distances ranging from 1.78–2.27 Å. In the fifth 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 GeO4 tetrahedra, and corners with two equivalent GeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Ge4+ atoms to form distorted edge-sharing OLi2Ge2 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ge4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Ge4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Ge4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Ge4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ge5O12 by Materials Project

Li4Ge5O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with six GeO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with three GeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two GeO6 octahedra, corners with four GeO4 tetrahedra, edges with three LiO6 octahedra, and edges with three equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Li–O bond distances ranging from 2.02–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three GeO6 octahedra, corners with two GeO4 tetrahedra, edges with four LiO6 octahedra, and edges with four GeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three GeO6 octahedra, edges with three LiO6 octahedra, and edges with six GeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. There are five inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three LiO6 octahedra, a cornercorner with one GeO4 tetrahedra, edges with four GeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–15°. There are a spread of Ge–O bond distances ranging from 1.86–2.01 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra, corners with six LiO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Ge–O bond distances ranging from 1.76–1.81 Å. In the third Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with three LiO6 octahedra, a cornercorner with one GeO4 tetrahedra, edges with three GeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ge–O bond distances ranging from 1.88–2.02 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two GeO6 octahedra, corners with six LiO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the fifth Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with two LiO6 octahedra, corners with two GeO4 tetrahedra, edges with three GeO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ge–O bond distances ranging from 1.85–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two Ge4+ atoms. In the second O2- site, O2- is bonded to three Li1+ and two equivalent Ge4+ atoms to form a mixture of corner and edge-sharing OLi3Ge2 square pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ge4+ atoms. In the fourth O2- site, O2- is bonded to three Li1+ and two Ge4+ atoms to form a mixture of corner and edge-sharing OLi3Ge2 square pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Ge4+ atoms to form a mixture of corner and edge-sharing OLi2Ge3 square pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Ge4+ atoms. In the seventh O2- site, O2- is bonded in a see-saw-like geometry to two Li1+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Li1+ and three Ge4+ atoms to form OLi2Ge3 square pyramids that share corners with three OLi3Ge2 square pyramids and edges with five OLi2Ge3 square pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Ge4+ atoms. 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 in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Ge4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4GeO4 by Materials Project

Li4GeO4 crystallizes in the orthorhombic Cmcm 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 distorted LiO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra, corners with six LiO4 tetrahedra, and edges with three LiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.98 Å) Li–O bond length. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with sixteen LiO4 tetrahedra. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form distorted corner-sharing OLi4Ge trigonal bipyramids. In the second 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 Li2Ge2O5 by Materials Project

Li2Ge2O5 crystallizes in the orthorhombic Ccc2 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with five equivalent GeO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three equivalent GeO4 tetrahedra and corners with five equivalent LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.72–1.82 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and one Ge4+ atom to form a mixture of corner and edge-sharing OLi3Ge tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ge4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ge3O8 by Materials Project

Li2Ge3O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with four equivalent GeO4 tetrahedra, edges with three LiO6 octahedra, and edges with three equivalent GeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.18 Å. In the second Li site, Li is bonded to six O atoms to form LiO6 octahedra that share corners with six equivalent GeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent GeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.19 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with two equivalent GeO6 octahedra, corners with five LiO6 octahedra, and corners with two equivalent GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the second Ge site, Ge is bonded to six O atoms to form GeO6 octahedra that share corners with four equivalent GeO4 tetrahedra and edges with five LiO6 octahedra. There are a spread of Ge–O bond distances ranging from 1.86–1.97 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li and two Ge atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Li and one Ge atom. In the third O site, O is bonded in a trigonal planar geometry to one Li and two equivalent Ge atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Li and two Ge atoms.

36 MATERIALS SCIENCE↗