Title: Materials Data on Li2V4P4O15 by Materials Project

Abstract

Li2V4P4O15 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first 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 2.02–2.10 Å. In the second Li1+ site, Li1+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) Li–O bond length. There are six inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four PO4 tetrahedra, edges with three VO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of V–O bond distances ranging from 2.07–2.23 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of V–O bondmore » distances ranging from 2.08–2.29 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two equivalent PO4 tetrahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are four shorter (2.14 Å) and two longer (2.21 Å) V–O bond lengths. In the fourth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with six PO4 tetrahedra, and edges with two VO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of V–O bond distances ranging from 2.19–2.22 Å. In the fifth V2+ site, V2+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent PO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.17–2.43 Å. In the sixth V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one VO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of V–O bond distances ranging from 2.14–2.20 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 VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–58°. There are a spread of P–O bond distances ranging from 1.49–1.66 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three V2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two V2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V2+, and one P5+ atom.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-765082

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

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

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Li2V4P4O15; Li-O-P-V

OSTI Identifier:

1295634

DOI:

https://doi.org/10.17188/1295634