Materials Data on Li11Fe3B24(PbO24)2 by Materials Project

Abstract

Li11Fe3B24(PbO24)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.53 Å. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.51 Å. In the fourth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.53 Å. In the fifth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.51 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.51 Å. In the seventh Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.93–2.48 Å. In the eighth Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.93–2.53 Å. In the ninth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. In the tenth Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.53 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.13 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.22 Å. In the third Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.44 Å. There are twenty-four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the seventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the eleventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the twelfth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.57 Å. In the thirteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the fourteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the fifteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. In the sixteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the seventeenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.45 Å. In the eighteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the nineteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the twentieth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the twenty-first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the twenty-second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the twenty-third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.65 Å. In the twenty-fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.78 Å. In the second Pb site, Pb is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.76 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the second O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the third O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one B atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two B atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two B atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Fe and two B atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and two B atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the twenty-ninth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the thirtieth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the thirty-fourth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the thirty-fifth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the thirty-eighth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the thirty-ninth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the fortieth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the forty-first O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the forty-third O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the forty-fourth O site, O is bonded in a 3-coordinate geometry to one Li and two B atoms. In the forty-fifth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the forty-sixth O site, O is bonded in a 3-coordinate geometry to one Fe and two B atoms. In the forty-seventh O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the forty-eighth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms.