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DOE OSTI2020

Materials Data on Li5GeP3 by Materials Project

Li5GeP3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.59 Å. In the second Li1+ site, Li1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.52–2.74 Å. In the third Li1+ site, Li1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.55–2.62 Å. In the fourth Li1+ site, Li1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.53–2.71 Å. In the fifth Li1+ site, Li1+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.54–2.61 Å. Ge4+ is bonded in a trigonal planar geometry to three P3- atoms. All Ge–P bond lengths are 2.29 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the second P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the third P3- site, P3- is bonded in a 7-coordinate geometry to six Li1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li5GeP3 by Materials Project

Li5GeP3 is alpha bismuth trifluoride-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent GeP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one GeP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.52–2.57 Å. In the second Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with three equivalent GeP4 tetrahedra, corners with thirteen LiP4 tetrahedra, an edgeedge with one GeP4 tetrahedra, and edges with five LiP4 tetrahedra. There are a spread of Li–P bond distances ranging from 2.49–2.70 Å. In the third Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with two equivalent GeP4 tetrahedra, corners with fourteen LiP4 tetrahedra, edges with two equivalent GeP4 tetrahedra, and edges with four LiP4 tetrahedra. All Li–P bond lengths are 2.53 Å. Ge4+ is bonded to four P3- atoms to form GeP4 tetrahedra that share corners with two equivalent GeP4 tetrahedra, corners with fourteen LiP4 tetrahedra, and edges with six LiP4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.61 Å) Ge–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to seven Li1+ and one Ge4+ atom. In the second P3- site, P3- is bonded in a body-centered cubic geometry to six Li1+ and two equivalent Ge4+ atoms.

36 MATERIALS SCIENCE↗