Title: Materials Data on V5(FeO6)2 by Materials Project

Abstract

V5(FeO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent V+3.80+ sites. In the first V+3.80+ site, V+3.80+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.51 Å. In the second V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form distorted VO6 pentagonal pyramids that share a cornercorner with one VO6 octahedra, corners with two VO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of V–O bond distances ranging from 1.97–2.33 Å. In the third V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one VO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one VO7 pentagonal bipyramid, an edgeedge with one VO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.70–2.17 Å. In the fourth V+3.80+ site, V+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There aremore » a spread of V–O bond distances ranging from 1.73–2.40 Å. In the fifth V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form VO5 trigonal bipyramids that share a cornercorner with one VO7 pentagonal bipyramid, a cornercorner with one VO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, an edgeedge with one VO6 octahedra, an edgeedge with one VO7 pentagonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.85–2.17 Å. In the sixth V+3.80+ site, V+3.80+ is bonded to seven O2- atoms to form distorted VO7 pentagonal bipyramids that share a cornercorner with one VO6 pentagonal pyramid, corners with three VO5 trigonal bipyramids, an edgeedge with one VO6 octahedra, an edgeedge with one VO4 tetrahedra, an edgeedge with one VO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.95–2.42 Å. In the seventh V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent FeO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one VO5 square pyramid, and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–68°. There are a spread of V–O bond distances ranging from 1.81–2.11 Å. In the eighth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one VO5 square pyramid, corners with two equivalent FeO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, a cornercorner with one FeO4 trigonal pyramid, and an edgeedge with one VO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.81–2.11 Å. In the ninth V+3.80+ site, V+3.80+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 octahedra, a cornercorner with one VO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one VO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of V–O bond distances ranging from 1.68–1.81 Å. In the tenth V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one VO4 tetrahedra, corners with three VO5 trigonal bipyramids, and an edgeedge with one FeO6 octahedra. There are a spread of V–O bond distances ranging from 1.82–2.13 Å. In the eleventh V+3.80+ site, V+3.80+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.79–2.31 Å. In the twelfth V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one VO7 pentagonal bipyramid, corners with two equivalent VO6 pentagonal pyramids, a cornercorner with one VO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.71–2.01 Å. In the thirteenth V+3.80+ site, V+3.80+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one VO5 square pyramid, a cornercorner with one VO4 tetrahedra, and a cornercorner with one FeO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 1.80–1.88 Å. In the fourteenth V+3.80+ site, V+3.80+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.79–1.91 Å. In the fifteenth V+3.80+ site, V+3.80+ is bonded to four O2- atoms to form distorted VO4 tetrahedra that share a cornercorner with one VO6 pentagonal pyramid, a cornercorner with one VO4 tetrahedra, corners with three VO5 trigonal bipyramids, and an edgeedge with one VO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 1.87–1.95 Å. In the sixteenth V+3.80+ site, V+3.80+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent VO5 square pyramids, a cornercorner with one VO4 tetrahedra, and a cornercorner with one FeO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of V–O bond distances ranging from 1.75–1.89 Å. In the seventeenth V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one VO4 tetrahedra, corners with two equivalent VO5 trigonal bipyramids, an edgeedge with one VO6 pentagonal pyramid, and an edgeedge with one VO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 66°. There are a spread of V–O bond distances ranging from 1.86–2.05 Å. In the eighteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form distorted VO6 pentagonal pyramids that share a cornercorner with one VO7 pentagonal bipyramid, a cornercorner with one VO4 tetrahedra, corners with four VO5 trigonal bipyramids, an edgeedge with one VO4 tetrahedra, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.82–2.16 Å. In the nineteenth V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two VO6 octahedra, a cornercorner with one VO7 pentagonal bipyramid, corners with two equivalent VO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of V–O bond distances ranging from 1.62–2.06 Å. In the twentieth V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO6 octahedra, corners with three VO4 tetrahedra, a cornercorner with one VO5 trigonal bipyramid, a cornercorner with one FeO4 trigonal pyramid, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 1.88–2.10 Å. There are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.69 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.94–2.07 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.92–2.14 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form distorted FeO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, a cornercorner with one VO5 square pyramid, a cornercorner with one FeO4 tetrahedra, and corners with two VO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with two VO4 tetrahedra, an edgeedge with one VO6 octahedra, an edgeedge with one VO7 pentagonal bipyramid, and edges with two VO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Fe–O bond distances ranging from 1.92–2.23 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.03–2.73 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two VO4 tetrahedra, corners with three VO5 trigonal bipyramids, an edgeedge with one VO5 square pyramid, and an edgeedge with one VO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.25 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form distorted FeO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one VO4 tetrahedra, a cornercorner with one FeO4 trigonal pyramid, and an edgeedge with one VO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 20–58°. There are a spread of Fe–O bond distances ranging from 1.88–2.00 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.80+ and one Fe+2.50+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.80+ and one Fe+2.50+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two V+3.80+ and one Fe+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two V+3.80+ and one Fe+2.50+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.80+ and one Fe+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.80+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.80+ and one Fe+2.50+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one V+3.80+ and one Fe+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.80+ and one Fe+2.50+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two V+3.80+ and one Fe+2.50+ atom. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three V+3.80+ and one Fe+2.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two V+3.80+ and two Fe+2.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three V+3.80+ and one Fe+2.50+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two V+3.80+ and one Fe+2.50+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two V+3.80+ and one Fe+2.50+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.80+ and one Fe+2.50+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar ge« less

Authors:

The Materials Project

Publication Date:

2018-07-14

Other Number(s):

mp-1100942

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; V5(FeO6)2; Fe-O-V

OSTI Identifier:

1666873

DOI:

https://doi.org/10.17188/1666873