Li2FeTeO6 is Ilmenite-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 in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(6), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(8) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(7) atom. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Te(2)O6 octahedra and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and corners with four equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(11), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form TeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. In the second Te site, Te(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(6), and one O(7) atom to form TeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one Te(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one Fe(2), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Fe(2), and one Te(2) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one Fe(1), and one Te(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one Te(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(4), one Fe(2), and one Te(2) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Fe(2), and one Te(2) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one Fe(1), and one Te(1) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one Fe(1), and one Te(1) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one Te(2) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Fe(2), and one Te(1) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one Fe(1), and one Te(2) atom.
Li2FeTeO6 is Ilmenite-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 in a 6-coordinate geometry to one O(1), one O(11), one O(3), one O(6), one O(7), and one O(9) atom. The Li(1)-O(1) bond length is 2.27 Å. The Li(1)-O(11) bond length is 1.99 Å. The Li(1)-O(3) bond length is 2.22 Å. The Li(1)-O(6) bond length is 2.35 Å. The Li(1)-O(7) bond length is 2.00 Å. The Li(1)-O(9) bond length is 2.02 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(10), one O(12), one O(2), one O(4), one O(5), and one O(8) atom. The Li(2)-O(10) bond length is 2.02 Å. The Li(2)-O(12) bond length is 2.00 Å. The Li(2)-O(2) bond length is 2.27 Å. The Li(2)-O(4) bond length is 2.22 Å. The Li(2)-O(5) bond length is 2.35 Å. The Li(2)-O(8) bond length is 2.00 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(11), one O(3), one O(5), and one O(7) atom. The Li(3)-O(1) bond length is 2.05 Å. The Li(3)-O(10) bond length is 2.21 Å. The Li(3)-O(11) bond length is 2.22 Å. The Li(3)-O(3) bond length is 2.04 Å. The Li(3)-O(5) bond length is 2.03 Å. The Li(3)-O(7) bond length is 2.22 Å. In the fourth Li site, Li(4) is bonded in a 6-coordinate geometry to one O(12), one O(2), one O(4), one O(6), one O(8), and one O(9) atom. The Li(4)-O(12) bond length is 2.23 Å. The Li(4)-O(2) bond length is 2.04 Å. The Li(4)-O(4) bond length is 2.05 Å. The Li(4)-O(6) bond length is 2.03 Å. The Li(4)-O(8) bond length is 2.22 Å. The Li(4)-O(9) bond length is 2.21 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Te(2)O6 octahedra and corners with four equivalent Te(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. The Fe(1)-O(1) bond length is 2.02 Å. The Fe(1)-O(12) bond length is 2.13 Å. The Fe(1)-O(4) bond length is 1.95 Å. The Fe(1)-O(5) bond length is 1.94 Å. The Fe(1)-O(8) bond length is 2.03 Å. The Fe(1)-O(9) bond length is 2.01 Å. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form FeO6 octahedra that share corners with two equivalent Te(1)O6 octahedra and corners with four equivalent Te(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. The Fe(2)-O(10) bond length is 2.01 Å. The Fe(2)-O(11) bond length is 2.12 Å. The Fe(2)-O(2) bond length is 2.02 Å. The Fe(2)-O(3) bond length is 1.96 Å. The Fe(2)-O(6) bond length is 1.93 Å. The Fe(2)-O(7) bond length is 2.03 Å. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to one O(11), one O(2), one O(4), one O(5), one O(8), and one O(9) atom to form TeO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. The Te(1)-O(11) bond length is 1.91 Å. The Te(1)-O(2) bond length is 1.96 Å. The Te(1)-O(4) bond length is 1.99 Å. The Te(1)-O(5) bond length is 1.98 Å. The Te(1)-O(8) bond length is 1.94 Å. The Te(1)-O(9) bond length is 1.94 Å. In the second Te site, Te(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(6), and one O(7) atom to form TeO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra and corners with four equivalent Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 38-41°. The Te(2)-O(1) bond length is 1.96 Å. The Te(2)-O(10) bond length is 1.94 Å. The Te(2)-O(12) bond length is 1.91 Å. The Te(2)-O(3) bond length is 1.99 Å. The Te(2)-O(6) bond length is 1.98 Å. The Te(2)-O(7) bond length is 1.94 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Fe(1), and one Te(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one Fe(2), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Fe(2), and one Te(2) atom. In the fourth O site, O(4) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one Fe(1), and one Te(1) atom. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Fe(1), and one Te(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(4), one Fe(2), and one Te(2) atom. In the seventh O site, O(7) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Fe(2), and one Te(2) atom. In the eighth O site, O(8) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one Fe(1), and one Te(1) atom. In the ninth O site, O(9) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(4), one Fe(1), and one Te(1) atom. In the tenth O site, O(10) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(3), one Fe(2), and one Te(2) atom. In the eleventh O site, O(11) is bonded in a distorted see-saw-like geometry to one Li(1), one Li(3), one Fe(2), and one Te(1) atom. In the twelfth O site, O(12) is bonded in a distorted see-saw-like geometry to one Li(2), one Li(4), one Fe(1), and one Te(2) atom.