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DOE OSTI2020

Materials Data on LiGe2(PO4)3 by Materials Project

LiGe2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.23 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.86 Å) and three longer (1.91 Å) Ge–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ge4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Ge(PO6)2 by Materials Project

Li10Ge(PO6)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first 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 2.00–2.58 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with three PO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.18 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 1.98–2.57 Å. In the fourth 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 2.01–2.57 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two PO4 tetrahedra, corners with three LiO4 tetrahedra, an edgeedge with one GeO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one PO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.46 Å. In the seventh 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 1.88–2.01 Å. In the eighth 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 2.01–2.48 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one PO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.10 Å. In the tenth 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 1.96–2.51 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with three PO4 tetrahedra, corners with four LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.15 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two PO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the thirteenth 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 1.92–2.24 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.18 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one GeO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.11 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two GeO4 tetrahedra, corners with two PO4 tetrahedra, and corners with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.09 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two LiO4 tetrahedra, corners with two GeO4 tetrahedra, corners with two PO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.17 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, corners with three PO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.12 Å. In the nineteenth 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 1.96–2.17 Å. In the twentieth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one PO4 tetrahedra, corners with five LiO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–2.02 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with five LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six LiO4 tetrahedra. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.56–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.56–1.58 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded to three Li1+ and one P5+ atom to form OLi3P tetrahedra that share a cornercorner with one OLi3Ge tetrahedra, corners with four OLi4Ge trigonal bipyramids, and a cornercorner with one OLi3P trigonal pyramid. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form OLi4Ge trigonal bipyramids that share corners with three OLi3P tetrahedra and corners with two OLi4Ge trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyramids that share corners with two OLi3Ge tetrahedra, a cornercorner with one OLi4P trigonal bipyramid, a cornercorner with one OLi3Ge trigonal pyramid, and an edgeedge with one OLi3P tetrahedra. In the thirteenth O2- site, O2- is bonded to four Li1+ and one P5+ atom to form distorted OLi4P trigonal bipyramids that share corners with two equivalent OLi3P tetrahedra, corners with two OLi3P trigonal pyramids, an edgeedge with one OLi3Ge tetrahedra, and an edgeedge with one OLi4Ge trigonal bipyramid. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form OLi4Ge trigonal bipyramids that share a cornercorner with one OLi3P tetrahedra, a cornercorner with one OLi4Ge trigonal bipyramid, and a cornercorner with one OLi3Ge trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form OLi3P tetrahedra that share corners with two OLi4Ge trigonal bipyramids, a cornercorner with one OLi3Ge trigonal pyramid, and an edgeedge with one OLi3P trigonal pyramid. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form OLi3Ge tetrahedra that share a cornercorner with one OLi3P tetrahedra, corners with three OLi4Ge trigonal bipyramids, a cornercorner with one OLi3P trigonal pyramid, and an edgeedge with one OLi4P trigonal bipyramid. In the twentieth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form OLi4Ge trigonal bipyramids that share corners with three OLi3Ge tetrahedra, a cornercorner with one OLi4Ge trigonal bipyramid, and an edgeedge with one OLi4P trigonal bipyramid. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to five Li1+ and one Ge4+ atom. In the twenty-second O2- site, O2- is bonded to three Li1+ and one Ge4+ atom to form distorted OLi3Ge trigonal pyramids that share a cornercorner with one OLi3P tetrahedra, corners with two OLi4P trigonal bipyramids, and a cornercorner with one OLi3P trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Ge(PO6)2 by Materials Project

Li10Ge(PO6)2 crystallizes in the tetragonal P4_2mc space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first 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 1.93–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and edges with two equivalent GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. In the fourth 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 1.96–2.20 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share edges with two equivalent LiO6 octahedra. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share edges with two equivalent LiO6 octahedra. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There is two shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of distorted corner and edge-sharing OLi3P trigonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the third O2- site, O2- is bonded to three Li1+ and one P5+ atom to form a mixture of corner and edge-sharing OLi3P trigonal pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Ge(PO6)2 by Materials Project

Li10Ge(PO6)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first 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 1.99–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.40 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 2.03–2.57 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with two equivalent PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one GeO4 tetrahedra, an edgeedge with one PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.06–2.32 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one GeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.24 Å. In the sixth 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 1.88–2.77 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO6 octahedra, corners with two PO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Li–O bond distances ranging from 1.87–2.29 Å. In the eighth 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 2.00–2.51 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one GeO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Li–O bond distances ranging from 1.90–2.08 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, corners with two equivalent GeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.45 Å. In the eleventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.50 Å. In the twelfth 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 1.92–2.64 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two GeO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the fourteenth 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 1.99–2.57 Å. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the sixteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.16 Å. In the seventeenth 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 1.91–2.19 Å. In the eighteenth 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 2.01–2.13 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the twentieth 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 1.93–2.39 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ge–O bond distances ranging from 1.77–1.80 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form OLi3P tetrahedra that share a cornercorner with one OLi4Ge trigonal bipyramid, a cornercorner with one OLi4Ge trigonal pyramid, and an edgeedge with one OLi3P tetrahedra. In the thirteenth O2- site, O2- is bonded to four Li1+ and one P5+ atom to form distorted OLi4P trigonal bipyramids that share a cornercorner with one OLi4Ge trigonal bipyramid, a cornercorner with one OLi4Ge trigonal pyramid, and an edgeedge with one OLi3P trigonal pyramid. In the fourteenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P trigonal pyramids that share a cornercorner with one OLi4Ge trigonal bipyramid, a cornercorner with one OLi4Ge trigonal pyramid, and an edgeedge with one OLi4P trigonal bipyramid. In the fifteenth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form distorted OLi4Ge trigonal bipyramids that share a cornercorner with one OLi3P tetrahedra and an edgeedge with one OLi4Ge trigonal bipyramid. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded to three Li1+ and one P5+ atom to form distorted OLi3P tetrahedra that share corners with three OLi4Ge trigonal bipyramids and an edgeedge with one OLi3P tetrahedra. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form distorted OLi4Ge trigonal pyramids that share a cornercorner with one OLi3P tetrahedra, a cornercorner with one OLi4P trigonal bipyramid, and a cornercorner with one OLi3P trigonal pyramid. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the twenty-second O2- site, O2- is bonded to four Li1+ and one Ge4+ atom to form distorted OLi4Ge trigonal bipyramids that share corners with three OLi3P tetrahedra, a cornercorner with one OLi4P trigonal bipyramid, a cornercorner with one OLi3P trigonal pyramid, and an edgeedge with one OLi4Ge trigonal bipyramid. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiGe2(PO4)3 by Materials Project

LiGe2(PO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.25 Å. In the second Li1+ site, Li1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.27 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (1.91 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.86 Å) and three longer (1.90 Å) Ge–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ge4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ge4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom.

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