Title: Materials Data on Li4Ti3V2(Fe2O9)2 by Materials Project

Abstract

Li4Ti3V2(Fe2O9)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one VO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 13–79°. There are a spread of Li–O bond distances ranging from 2.08–2.41 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.80 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.78 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one VO6 octahedra, edges with two equivalent FeO6 octahedra,more » and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–79°. There are a spread of Li–O bond distances ranging from 2.07–2.42 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one VO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–79°. There are a spread of Li–O bond distances ranging from 2.08–2.38 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.67 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.16–2.63 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one VO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–79°. There are a spread of Li–O bond distances ranging from 2.07–2.40 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four FeO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. There are four inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with two equivalent VO6 octahedra, edges with four FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four FeO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–1.99 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four FeO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–1.99 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with two equivalent VO6 octahedra, edges with four FeO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. There are eight inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–64°. There is one shorter (1.95 Å) and four longer (2.01 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 2.01–2.13 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the fourth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–64°. There is one shorter (1.94 Å) and four longer (2.01 Å) Fe–O bond length. In the fifth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 2.01–2.12 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent FeO5 square pyramids, edges with two equivalent VO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are five shorter (2.02 Å) and one longer (2.12 Å) Fe–O bond lengths. In the eighth Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with two equivalent FeO5 square pyramids. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Fe–O bond distances ranging from 1.94–2.03 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V4+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V4+ and two equivalent Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Fe3 trigonal bipyramids and edges with five OLi2TiFe2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and three Fe3+ atoms to form distorted OLi2Fe3 trigonal bipyramids that share a cornercorner with one OLi2V2Fe square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with three OLi2Ti3 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two equivalent V4+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to two equivalent Li1+, two equivalent V4+, and one Fe3+ atom to form OLi2V2Fe square pyramids that share corners with two equivalent OLi2V2Fe square pyramids, a cornercorner with one OLi2Fe3 trigonal bipyramid, and edges with three OLi2V2Fe square pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two equivalent Fe3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti4+ and two equivalent V4+ atoms. In the tenth O2- site, O2- is bonded to two Li1+, one Ti4+, and two equivalent Fe3+ atoms to form distorted OLi2TiFe2 trigonal bipyramids that share corners with two equivalent OLi2TiFe2 trigonal bipyramids, edges with two equivalent OLi2V2Fe square pyramids, and edges with four OLi2Fe3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one Ti4+, and two equivalent Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ti4+ and two equivalent V4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+ and two equivalent Fe3+ atoms. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, two equivalent V4+, and one Fe3+ atom to form OLi2V2Fe square pyramids that share corners« less

Authors:

The Materials Project

Publication Date:

2017-06-23

Other Number(s):

mp-770942

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; Li4Ti3V2(Fe2O9)2; Fe-Li-O-Ti-V

OSTI Identifier:

1300193

DOI:

https://doi.org/10.17188/1300193