Li4Fe3TeO8 is beta beryllia-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. In the third Fe site, Fe(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. Te(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form TeO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Fe(1), and one Te(1) atom to form distorted OLi2FeTe tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, corners with two equivalent O(8)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Fe(2), and one Te(1) atom to form distorted OLi2FeTe tetrahedra that share corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(8)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Fe(1), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(8)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Fe(2), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, corners with two equivalent O(8)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Fe(2), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Fe(2), and one Te(1) atom to form distorted OLi2FeTe trigonal pyramids that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, and corners with two equivalent O(8)Li2FeTe tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Fe(1), and one Fe(3) atom to form distorted OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, and corners with two equivalent O(8)Li2FeTe tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Fe(1), and one Te(1) atom to form OLi2FeTe tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids.
Li4Fe3TeO8 is beta beryllia-derived structured and crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. The Li(1)-O(2) bond length is 2.17 Å. The Li(1)-O(4) bond length is 2.04 Å. The Li(1)-O(7) bond length is 1.96 Å. The Li(1)-O(8) bond length is 2.20 Å. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. The Li(2)-O(1) bond length is 2.10 Å. The Li(2)-O(3) bond length is 1.99 Å. The Li(2)-O(5) bond length is 2.05 Å. The Li(2)-O(6) bond length is 1.99 Å. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. The Li(3)-O(3) bond length is 1.93 Å. The Li(3)-O(4) bond length is 1.99 Å. The Li(3)-O(6) bond length is 2.19 Å. The Li(3)-O(8) bond length is 2.45 Å. In the fourth Li site, Li(4) is bonded to one O(1), one O(2), one O(5), and one O(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. The Li(4)-O(1) bond length is 2.04 Å. The Li(4)-O(2) bond length is 2.04 Å. The Li(4)-O(5) bond length is 2.04 Å. The Li(4)-O(7) bond length is 1.99 Å. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(7), and one O(8) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. The Fe(1)-O(1) bond length is 2.19 Å. The Fe(1)-O(3) bond length is 1.98 Å. The Fe(1)-O(7) bond length is 1.97 Å. The Fe(1)-O(8) bond length is 2.17 Å. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra, and corners with two equivalent Te(1)O4 trigonal pyramids. The Fe(2)-O(2) bond length is 1.90 Å. The Fe(2)-O(4) bond length is 1.92 Å. The Fe(2)-O(5) bond length is 1.91 Å. The Fe(2)-O(6) bond length is 1.92 Å. In the third Fe site, Fe(3) is bonded to one O(3), one O(4), one O(5), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The Fe(3)-O(3) bond length is 1.89 Å. The Fe(3)-O(4) bond length is 1.95 Å. The Fe(3)-O(5) bond length is 1.94 Å. The Fe(3)-O(7) bond length is 1.89 Å. Te(1) is bonded to one O(1), one O(2), one O(6), and one O(8) atom to form TeO4 trigonal pyramids that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and corners with two equivalent Fe(2)O4 tetrahedra. The Te(1)-O(1) bond length is 1.96 Å. The Te(1)-O(2) bond length is 2.10 Å. The Te(1)-O(6) bond length is 2.14 Å. The Te(1)-O(8) bond length is 1.93 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(4), one Fe(1), and one Te(1) atom to form distorted OLi2FeTe tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, corners with two equivalent O(8)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), one Li(4), one Fe(2), and one Te(1) atom to form distorted OLi2FeTe tetrahedra that share corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(8)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Fe(1), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(8)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the fourth O site, O(4) is bonded to one Li(1), one Li(3), one Fe(2), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, corners with two equivalent O(8)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(2), one Li(4), one Fe(2), and one Fe(3) atom to form OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids. In the sixth O site, O(6) is bonded to one Li(2), one Li(3), one Fe(2), and one Te(1) atom to form distorted OLi2FeTe trigonal pyramids that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, and corners with two equivalent O(8)Li2FeTe tetrahedra. In the seventh O site, O(7) is bonded to one Li(1), one Li(4), one Fe(1), and one Fe(3) atom to form distorted OLi2Fe2 tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(5)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, and corners with two equivalent O(8)Li2FeTe tetrahedra. In the eighth O site, O(8) is bonded to one Li(1), one Li(3), one Fe(1), and one Te(1) atom to form OLi2FeTe tetrahedra that share corners with two equivalent O(3)Li2Fe2 tetrahedra, corners with two equivalent O(4)Li2Fe2 tetrahedra, corners with two equivalent O(7)Li2Fe2 tetrahedra, corners with two equivalent O(1)Li2FeTe tetrahedra, corners with two equivalent O(2)Li2FeTe tetrahedra, and corners with two equivalent O(6)Li2FeTe trigonal pyramids.