Tl2LiYCl6 crystallizes in the triclinic P1 space group. The structure consists of eight 7440-28-0 atoms inside a LiYCl6 framework. In the LiYCl6 framework, there are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one Cl(1), one Cl(2), one Cl(22), one Cl(3), one Cl(5), and one Cl(6) atom to form LiCl6 octahedra that share corners with two equivalent Y(1)Cl6 octahedra, corners with two equivalent Y(3)Cl6 octahedra, and corners with two equivalent Y(4)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 13-26°. In the second Li site, Li(2) is bonded to one Cl(11), one Cl(12), one Cl(16), one Cl(7), one Cl(8), and one Cl(9) atom to form LiCl6 octahedra that share corners with two equivalent Y(2)Cl6 octahedra, corners with two equivalent Y(3)Cl6 octahedra, and corners with two equivalent Y(4)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 13-26°. In the third Li site, Li(3) is bonded to one Cl(10), one Cl(13), one Cl(14), one Cl(15), one Cl(17), and one Cl(18) atom to form LiCl6 octahedra that share corners with two equivalent Y(1)Cl6 octahedra, corners with two equivalent Y(2)Cl6 octahedra, and corners with two equivalent Y(3)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 1-23°. In the fourth Li site, Li(4) is bonded to one Cl(19), one Cl(20), one Cl(21), one Cl(23), one Cl(24), and one Cl(4) atom to form LiCl6 octahedra that share corners with two equivalent Y(1)Cl6 octahedra, corners with two equivalent Y(2)Cl6 octahedra, and corners with two equivalent Y(4)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 1-23°. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded to one Cl(14), one Cl(17), one Cl(19), one Cl(3), one Cl(4), and one Cl(6) atom to form YCl6 octahedra that share corners with two equivalent Li(1)Cl6 octahedra, corners with two equivalent Li(3)Cl6 octahedra, and corners with two equivalent Li(4)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 1-23°. In the second Y site, Y(2) is bonded to one Cl(10), one Cl(12), one Cl(13), one Cl(20), one Cl(23), and one Cl(9) atom to form YCl6 octahedra that share corners with two equivalent Li(2)Cl6 octahedra, corners with two equivalent Li(3)Cl6 octahedra, and corners with two equivalent Li(4)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 1-23°. In the third Y site, Y(3) is bonded to one Cl(15), one Cl(16), one Cl(18), one Cl(2), one Cl(5), and one Cl(7) atom to form YCl6 octahedra that share corners with two equivalent Li(1)Cl6 octahedra, corners with two equivalent Li(2)Cl6 octahedra, and corners with two equivalent Li(3)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 13-26°. In the fourth Y site, Y(4) is bonded to one Cl(1), one Cl(11), one Cl(21), one Cl(22), one Cl(24), and one Cl(8) atom to form YCl6 octahedra that share corners with two equivalent Li(1)Cl6 octahedra, corners with two equivalent Li(2)Cl6 octahedra, and corners with two equivalent Li(4)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 13-26°. There are twenty-four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a linear geometry to one Li(1) and one Y(4) atom. In the second Cl site, Cl(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Y(3) atom. In the third Cl site, Cl(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Y(1) atom. In the fourth Cl site, Cl(4) is bonded in a linear geometry to one Li(4) and one Y(1) atom. In the fifth Cl site, Cl(5) is bonded in a bent 150 degrees geometry to one Li(1) and one Y(3) atom. In the sixth Cl site, Cl(6) is bonded in a bent 150 degrees geometry to one Li(1) and one Y(1) atom. In the seventh Cl site, Cl(7) is bonded in a linear geometry to one Li(2) and one Y(3) atom. In the eighth Cl site, Cl(8) is bonded in a bent 150 degrees geometry to one Li(2) and one Y(4) atom. In the ninth Cl site, Cl(9) is bonded in a bent 150 degrees geometry to one Li(2) and one Y(2) atom. In the tenth Cl site, Cl(10) is bonded in a linear geometry to one Li(3) and one Y(2) atom. In the eleventh Cl site, Cl(11) is bonded in a bent 150 degrees geometry to one Li(2) and one Y(4) atom. In the twelfth Cl site, Cl(12) is bonded in a bent 150 degrees geometry to one Li(2) and one Y(2) atom. In the thirteenth Cl site, Cl(13) is bonded in a linear geometry to one Li(3) and one Y(2) atom. In the fourteenth Cl site, Cl(14) is bonded in a bent 150 degrees geometry to one Li(3) and one Y(1) atom. In the fifteenth Cl site, Cl(15) is bonded in a bent 150 degrees geometry to one Li(3) and one Y(3) atom. In the sixteenth Cl site, Cl(16) is bonded in a linear geometry to one Li(2) and one Y(3) atom. In the seventeenth Cl site, Cl(17) is bonded in a bent 150 degrees geometry to one Li(3) and one Y(1) atom. In the eighteenth Cl site, Cl(18) is bonded in a bent 150 degrees geometry to one Li(3) and one Y(3) atom. In the nineteenth Cl site, Cl(19) is bonded in a linear geometry to one Li(4) and one Y(1) atom. In the twentieth Cl site, Cl(20) is bonded in a bent 150 degrees geometry to one Li(4) and one Y(2) atom. In the twenty-first Cl site, Cl(21) is bonded in a bent 150 degrees geometry to one Li(4) and one Y(4) atom. In the twenty-second Cl site, Cl(22) is bonded in a linear geometry to one Li(1) and one Y(4) atom. In the twenty-third Cl site, Cl(23) is bonded in a bent 150 degrees geometry to one Li(4) and one Y(2) atom. In the twenty-fourth Cl site, Cl(24) is bonded in a bent 150 degrees geometry to one Li(4) and one Y(4) atom.
Tl2LiYCl6 crystallizes in the triclinic P1 space group. The structure consists of eight 7440-28-0 atoms inside a LiYCl6 framework. In the LiYCl6 framework, there are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one Cl(1), one Cl(2), one Cl(22), one Cl(3), one Cl(5), and one Cl(6) atom to form LiCl6 octahedra that share corners with two equivalent Y(1)Cl6 octahedra, corners with two equivalent Y(3)Cl6 octahedra, and corners with two equivalent Y(4)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 13-26°. The Li(1)-Cl(1) bond length is 2.68 Å. The Li(1)-Cl(2) bond length is 2.60 Å. The Li(1)-Cl(22) bond length is 2.68 Å. The Li(1)-Cl(3) bond length is 2.59 Å. The Li(1)-Cl(5) bond length is 2.60 Å. The Li(1)-Cl(6) bond length is 2.59 Å. In the second Li site, Li(2) is bonded to one Cl(11), one Cl(12), one Cl(16), one Cl(7), one Cl(8), and one Cl(9) atom to form LiCl6 octahedra that share corners with two equivalent Y(2)Cl6 octahedra, corners with two equivalent Y(3)Cl6 octahedra, and corners with two equivalent Y(4)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 13-26°. The Li(2)-Cl(11) bond length is 2.60 Å. The Li(2)-Cl(12) bond length is 2.59 Å. The Li(2)-Cl(16) bond length is 2.68 Å. The Li(2)-Cl(7) bond length is 2.68 Å. The Li(2)-Cl(8) bond length is 2.60 Å. The Li(2)-Cl(9) bond length is 2.59 Å. In the third Li site, Li(3) is bonded to one Cl(10), one Cl(13), one Cl(14), one Cl(15), one Cl(17), and one Cl(18) atom to form LiCl6 octahedra that share corners with two equivalent Y(1)Cl6 octahedra, corners with two equivalent Y(2)Cl6 octahedra, and corners with two equivalent Y(3)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 1-23°. The Li(3)-Cl(10) bond length is 2.65 Å. The Li(3)-Cl(13) bond length is 2.65 Å. The Li(3)-Cl(14) bond length is 2.58 Å. The Li(3)-Cl(15) bond length is 2.60 Å. The Li(3)-Cl(17) bond length is 2.58 Å. The Li(3)-Cl(18) bond length is 2.59 Å. In the fourth Li site, Li(4) is bonded to one Cl(19), one Cl(20), one Cl(21), one Cl(23), one Cl(24), and one Cl(4) atom to form LiCl6 octahedra that share corners with two equivalent Y(1)Cl6 octahedra, corners with two equivalent Y(2)Cl6 octahedra, and corners with two equivalent Y(4)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 1-23°. The Li(4)-Cl(19) bond length is 2.65 Å. The Li(4)-Cl(20) bond length is 2.58 Å. The Li(4)-Cl(21) bond length is 2.59 Å. The Li(4)-Cl(23) bond length is 2.58 Å. The Li(4)-Cl(24) bond length is 2.60 Å. The Li(4)-Cl(4) bond length is 2.65 Å. There are four inequivalent Y sites. In the first Y site, Y(1) is bonded to one Cl(14), one Cl(17), one Cl(19), one Cl(3), one Cl(4), and one Cl(6) atom to form YCl6 octahedra that share corners with two equivalent Li(1)Cl6 octahedra, corners with two equivalent Li(3)Cl6 octahedra, and corners with two equivalent Li(4)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 1-23°. The Y(1)-Cl(14) bond length is 2.64 Å. The Y(1)-Cl(17) bond length is 2.64 Å. The Y(1)-Cl(19) bond length is 2.65 Å. The Y(1)-Cl(3) bond length is 2.65 Å. The Y(1)-Cl(4) bond length is 2.65 Å. The Y(1)-Cl(6) bond length is 2.65 Å. In the second Y site, Y(2) is bonded to one Cl(10), one Cl(12), one Cl(13), one Cl(20), one Cl(23), and one Cl(9) atom to form YCl6 octahedra that share corners with two equivalent Li(2)Cl6 octahedra, corners with two equivalent Li(3)Cl6 octahedra, and corners with two equivalent Li(4)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 1-23°. The Y(2)-Cl(10) bond length is 2.65 Å. The Y(2)-Cl(12) bond length is 2.65 Å. The Y(2)-Cl(13) bond length is 2.64 Å. The Y(2)-Cl(20) bond length is 2.64 Å. The Y(2)-Cl(23) bond length is 2.64 Å. The Y(2)-Cl(9) bond length is 2.65 Å. In the third Y site, Y(3) is bonded to one Cl(15), one Cl(16), one Cl(18), one Cl(2), one Cl(5), and one Cl(7) atom to form YCl6 octahedra that share corners with two equivalent Li(1)Cl6 octahedra, corners with two equivalent Li(2)Cl6 octahedra, and corners with two equivalent Li(3)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 13-26°. The Y(3)-Cl(15) bond length is 2.65 Å. The Y(3)-Cl(16) bond length is 2.65 Å. The Y(3)-Cl(18) bond length is 2.65 Å. The Y(3)-Cl(2) bond length is 2.65 Å. The Y(3)-Cl(5) bond length is 2.65 Å. The Y(3)-Cl(7) bond length is 2.65 Å. In the fourth Y site, Y(4) is bonded to one Cl(1), one Cl(11), one Cl(21), one Cl(22), one Cl(24), and one Cl(8) atom to form YCl6 octahedra that share corners with two equivalent Li(1)Cl6 octahedra, corners with two equivalent Li(2)Cl6 octahedra, and corners with two equivalent Li(4)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 13-26°. The Y(4)-Cl(1) bond length is 2.65 Å. The Y(4)-Cl(11) bond length is 2.65 Å. The Y(4)-Cl(21) bond length is 2.65 Å. The Y(4)-Cl(22) bond length is 2.65 Å. The Y(4)-Cl(24) bond length is 2.65 Å. The Y(4)-Cl(8) bond length is 2.65 Å. There are twenty-four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a linear geometry to one Li(1) and one Y(4) atom. In the second Cl site, Cl(2) is bonded in a bent 150 degrees geometry to one Li(1) and one Y(3) atom. In the third Cl site, Cl(3) is bonded in a bent 150 degrees geometry to one Li(1) and one Y(1) atom. In the fourth Cl site, Cl(4) is bonded in a linear geometry to one Li(4) and one Y(1) atom. In the fifth Cl site, Cl(5) is bonded in a bent 150 degrees geometry to one Li(1) and one Y(3) atom. In the sixth Cl site, Cl(6) is bonded in a bent 150 degrees geometry to one Li(1) and one Y(1) atom. In the seventh Cl site, Cl(7) is bonded in a linear geometry to one Li(2) and one Y(3) atom. In the eighth Cl site, Cl(8) is bonded in a bent 150 degrees geometry to one Li(2) and one Y(4) atom. In the ninth Cl site, Cl(9) is bonded in a bent 150 degrees geometry to one Li(2) and one Y(2) atom. In the tenth Cl site, Cl(10) is bonded in a linear geometry to one Li(3) and one Y(2) atom. In the eleventh Cl site, Cl(11) is bonded in a bent 150 degrees geometry to one Li(2) and one Y(4) atom. In the twelfth Cl site, Cl(12) is bonded in a bent 150 degrees geometry to one Li(2) and one Y(2) atom. In the thirteenth Cl site, Cl(13) is bonded in a linear geometry to one Li(3) and one Y(2) atom. In the fourteenth Cl site, Cl(14) is bonded in a bent 150 degrees geometry to one Li(3) and one Y(1) atom. In the fifteenth Cl site, Cl(15) is bonded in a bent 150 degrees geometry to one Li(3) and one Y(3) atom. In the sixteenth Cl site, Cl(16) is bonded in a linear geometry to one Li(2) and one Y(3) atom. In the seventeenth Cl site, Cl(17) is bonded in a bent 150 degrees geometry to one Li(3) and one Y(1) atom. In the eighteenth Cl site, Cl(18) is bonded in a bent 150 degrees geometry to one Li(3) and one Y(3) atom. In the nineteenth Cl site, Cl(19) is bonded in a linear geometry to one Li(4) and one Y(1) atom. In the twentieth Cl site, Cl(20) is bonded in a bent 150 degrees geometry to one Li(4) and one Y(2) atom. In the twenty-first Cl site, Cl(21) is bonded in a bent 150 degrees geometry to one Li(4) and one Y(4) atom. In the twenty-second Cl site, Cl(22) is bonded in a linear geometry to one Li(1) and one Y(4) atom. In the twenty-third Cl site, Cl(23) is bonded in a bent 150 degrees geometry to one Li(4) and one Y(2) atom. In the twenty-fourth Cl site, Cl(24) is bonded in a bent 150 degrees geometry to one Li(4) and one Y(4) atom.