DOI: 10.17188/1308430
title: Materials Data on LiFe4(BO3)4 by Materials Project

description: LiFe4(BO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.64–2.41 Å. There are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded in a 1-coordinate geometry to one O2- atom. The Fe–O bond length is 1.87 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.76 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.95–2.58 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 2.07–2.38 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.69–2.60 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.57 Å. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded in a distorted single-bond geometry to one O2- atom. The Fe–O bond length is 1.94 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.83–2.40 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.03–1.45 Å. In the second B3+ site, B3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.06–1.38 Å. In the third B3+ site, B3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.04–1.51 Å. In the fourth B3+ site, B3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.07–1.36 Å. In the fifth B3+ site, B3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.03–1.44 Å. In the sixth B3+ site, B3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.07–1.36 Å. In the seventh B3+ site, B3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.04–1.43 Å. In the eighth B3+ site, B3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.05–1.37 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Fe+2.75+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Fe+2.75+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe+2.75+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Fe+2.75+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two Fe+2.75+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Fe+2.75+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two Fe+2.75+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to two Fe+2.75+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.75+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.75+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Fe+2.75+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Fe+2.75+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom.