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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2V2P2O11 by Materials Project

Li2V2P2O11 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.78 Å. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.02 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Li2V2P2O11 by Materials Project

Li2V2P2O11 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.63–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one V5+ atom.

36 MATERIALS SCIENCE↗