Materials Data on LiGe2(PO4)3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1351459· OSTI ID:1351459

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1351459
• Report Number(s): mp-1021510
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ge-Li-O-P
LiGe2(PO4)3
crystal structure