Title: Materials Data on Li2VFeP2(HO5)2 by Materials Project

Abstract

Li2VFeP2(HO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share corners with two equivalent VO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent FeO6 octahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–O bond distances ranging from 1.99–2.21 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent LiO5 square pyramids, and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are four shorter (2.04 Å) and two longer (2.09 Å) V–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent PO4 tetrahedra, and edges with four equivalent LiO5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners withmore » two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, corners with two equivalent LiO5 square pyramids, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 37–54°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one V3+, one Fe3+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Fe3+, and one P5+ atom.« less

Publication Date:

2020-05-02

Other Number(s):

mp-1177767

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Fe-H-Li-O-P-V; Li2VFeP2(HO5)2; crystal structure

OSTI Identifier:

1679339

DOI:

https://doi.org/10.17188/1679339