Title: Materials Data on Li2Fe3BiO8 by Materials Project

Abstract

Li2Fe3BiO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–70°. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharingmore » octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 2.03–2.13 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Li–O bond distances ranging from 2.01–2.10 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Li–O bond distances ranging from 2.00–2.15 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–67°. There are a spread of Li–O bond distances ranging from 2.00–2.16 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.14 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.14 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.13 Å. There are four inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.15–2.19 Å. In the second Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are three shorter (2.15 Å) and three longer (2.16 Å) Bi–O bond lengths. In the third Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.14–2.17 Å. In the fourth Bi5+ site, Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.22–2.31 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the eleventh O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted corner-sharing OLiFe3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted corner-sharing OLiFe3 tetrahedra. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Bi5+ atom.« less

Authors:

The Materials Project

Publication Date:

2020-08-03

Other Number(s):

mp-773627

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; Li2Fe3BiO8; Bi-Fe-Li-O

OSTI Identifier:

1302064

DOI:

https://doi.org/10.17188/1302064