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DOE OSTI2020

Materials Data on LiFe4(BO3)4 by Materials Project

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 to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three FeO5 trigonal bipyramids and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.93–2.52 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. There are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.12 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.24 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.10 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.22 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.10 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.09 Å. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.10 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.85–2.13 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.44 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two 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 to one Li1+, two Fe+2.75+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+, one Fe+2.75+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe4(BO3)4 by Materials Project

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 to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.67 Å. There are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.09 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.05–2.22 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.25 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.08 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.12 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.84–2.16 Å. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.89–2.14 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.84–2.11 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.43 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.43 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe+2.75+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two Fe+2.75+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe4(BO3)4 by Materials Project

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 to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.95–2.42 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.55 Å. There are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.08 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.12 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.21 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.08 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.06 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO5 trigonal bipyramids, an edgeedge with one LiO5 trigonal bipyramid, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.23 Å. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.08 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO5 trigonal bipyramid and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.11 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.44 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.44 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe+2.75+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two 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 1-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.75+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.75+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.75+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe4(BO3)4 by Materials Project

LiFe4(BO3)4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.98–2.25 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.97–2.27 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.09 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.08 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.84–2.10 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.41 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe4(BO3)4 by Materials Project

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 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.68 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. There are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.14 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.87–2.19 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.93–2.33 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.10 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share an edgeedge with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.90–2.09 Å. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.86–2.09 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.42 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 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 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe+2.75+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe+2.75+ and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.75+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.75+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two Fe+2.75+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Fe+2.75+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.75+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe4(BO3)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe4(BO3)4 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗