LiReO4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(2), one O(6), and one O(8) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Re(1)O4 tetrahedra, corners with two equivalent Re(2)O4 tetrahedra, corners with two equivalent Re(3)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra, and  an edgeedge with one Li(3)O6 octahedra. In the second Li site, Li(2) is bonded to one O(11), one O(2), one O(3), one O(4), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Re(1)O4 tetrahedra, corners with two equivalent Re(2)O4 tetrahedra, corners with two equivalent Re(3)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(12), one O(5), one O(6), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Re(3)O4 tetrahedra, corners with two equivalent Re(2)O4 tetrahedra, corners with three equivalent Re(1)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to one O(1), one O(12), one O(5), and one O(7) atom to form ReO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-60°. In the second Re site, Re(2) is bonded to one O(10), one O(2), one O(4), and one O(6) atom to form ReO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 15-57°. In the third Re site, Re(3) is bonded to one O(11), one O(3), one O(8), and one O(9) atom to form ReO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 14-52°. There are twelve inequivalent O sites. In the first O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Re(3) atom. In the second O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one Re(1) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Li(3) and one Re(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Re(2) atom. In the fifth O site, O(3) is bonded in a linear geometry to one Li(2) and one Re(3) atom. In the sixth O site, O(4) is bonded in a linear geometry to one Li(2) and one Re(2) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Li(3) and one Re(1) atom. In the eighth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one Re(2) atom. In the ninth O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Li(2) and one Re(1) atom. In the tenth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one Re(3) atom. In the eleventh O site, O(9) is bonded in a linear geometry to one Li(3) and one Re(3) atom. In the twelfth O site, O(10) is bonded in a bent 150 degrees geometry to one Li(3) and one Re(2) atom.
LiReO4 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(11), one O(12), one O(2), one O(6), and one O(8) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Re(1)O4 tetrahedra, corners with two equivalent Re(2)O4 tetrahedra, corners with two equivalent Re(3)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra, and  an edgeedge with one Li(3)O6 octahedra. The Li(1)-O(11) bond length is 2.04 Å. The Li(1)-O(12) bond length is 2.02 Å. The Li(1)-O(2) bond length is 2.13 Å. The Li(1)-O(6) bond length is 2.03 Å. The Li(1)-O(8) bond length is 1.98 Å. In the second Li site, Li(2) is bonded to one O(11), one O(2), one O(3), one O(4), and two equivalent O(7) atoms to form LiO6 octahedra that share corners with two equivalent Re(1)O4 tetrahedra, corners with two equivalent Re(2)O4 tetrahedra, corners with two equivalent Re(3)O4 tetrahedra,  an edgeedge with one Li(2)O6 octahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The Li(2)-O(11) bond length is 2.14 Å. The Li(2)-O(2) bond length is 2.07 Å. The Li(2)-O(3) bond length is 2.04 Å. The Li(2)-O(4) bond length is 2.07 Å. There is one shorter (2.01 Å) and one longer (2.25 Å) Li(2)-O(7) bond length. In the third Li site, Li(3) is bonded to one O(1), one O(10), one O(12), one O(5), one O(6), and one O(9) atom to form LiO6 octahedra that share  a cornercorner with one Re(3)O4 tetrahedra, corners with two equivalent Re(2)O4 tetrahedra, corners with three equivalent Re(1)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. The Li(3)-O(1) bond length is 2.13 Å. The Li(3)-O(10) bond length is 2.04 Å. The Li(3)-O(12) bond length is 2.09 Å. The Li(3)-O(5) bond length is 2.02 Å. The Li(3)-O(6) bond length is 2.21 Å. The Li(3)-O(9) bond length is 2.14 Å. There are three inequivalent Re sites. In the first Re site, Re(1) is bonded to one O(1), one O(12), one O(5), and one O(7) atom to form ReO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with three equivalent Li(3)O6 octahedra, and  a cornercorner with one Li(1)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 28-60°. The Re(1)-O(1) bond length is 1.74 Å. The Re(1)-O(12) bond length is 1.75 Å. The Re(1)-O(5) bond length is 1.73 Å. The Re(1)-O(7) bond length is 1.75 Å. In the second Re site, Re(2) is bonded to one O(10), one O(2), one O(4), and one O(6) atom to form ReO4 tetrahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 15-57°. The Re(2)-O(10) bond length is 1.72 Å. The Re(2)-O(2) bond length is 1.76 Å. The Re(2)-O(4) bond length is 1.73 Å. The Re(2)-O(6) bond length is 1.75 Å. In the third Re site, Re(3) is bonded to one O(11), one O(3), one O(8), and one O(9) atom to form ReO4 tetrahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, and corners with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 14-52°. The Re(3)-O(11) bond length is 1.75 Å. The Re(3)-O(3) bond length is 1.73 Å. The Re(3)-O(8) bond length is 1.74 Å. The Re(3)-O(9) bond length is 1.74 Å. There are twelve inequivalent O sites. In the first O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Re(3) atom. In the second O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one Re(1) atom. In the third O site, O(1) is bonded in a bent 150 degrees geometry to one Li(3) and one Re(1) atom. In the fourth O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(2), and one Re(2) atom. In the fifth O site, O(3) is bonded in a linear geometry to one Li(2) and one Re(3) atom. In the sixth O site, O(4) is bonded in a linear geometry to one Li(2) and one Re(2) atom. In the seventh O site, O(5) is bonded in a bent 150 degrees geometry to one Li(3) and one Re(1) atom. In the eighth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Li(3), and one Re(2) atom. In the ninth O site, O(7) is bonded in a distorted trigonal planar geometry to two equivalent Li(2) and one Re(1) atom. In the tenth O site, O(8) is bonded in a bent 150 degrees geometry to one Li(1) and one Re(3) atom. In the eleventh O site, O(9) is bonded in a linear geometry to one Li(3) and one Re(3) atom. In the twelfth O site, O(10) is bonded in a bent 150 degrees geometry to one Li(3) and one Re(2) atom.