LiTa3O8 crystallizes in the orthorhombic Pmma space group. Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(7), and two equivalent O(1) atoms. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(10), one O(5), one O(8), one O(9), and two equivalent O(3) atoms to form distorted TaO6 octahedra that share  a cornercorner with one Ta(4)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, corners with three equivalent Ta(1)O6 octahedra, and  an edgeedge with one Ta(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 0-35°. In the second Ta site, Ta(2) is bonded to one O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent Ta(2)O7 pentagonal bipyramids,  an edgeedge with one Ta(4)O6 octahedra, edges with two equivalent Ta(1)O6 octahedra, and edges with two equivalent Ta(3)O6 octahedra. In the third Ta site, Ta(3) is bonded to one O(1), one O(2), one O(5), one O(9), and two equivalent O(6) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(4)O6 octahedra, corners with two equivalent Ta(1)O6 octahedra, corners with three equivalent Ta(3)O6 octahedra, and  an edgeedge with one Ta(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 2-42°. In the fourth Ta site, Ta(4) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(8) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Ta(4)O6 octahedra, and  an edgeedge with one Ta(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 3-42°. There are ten inequivalent O sites. In the first O site, O(6) is bonded in a linear geometry to two equivalent Ta(3) atoms. In the second O site, O(7) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Ta(4) atoms. In the third O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Ta(1), one Ta(2), and one Ta(4) atom. In the fourth O site, O(9) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(3) atom. In the fifth O site, O(10) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the sixth O site, O(1) is bonded to two equivalent Li(1), one Ta(3), and one Ta(4) atom to form distorted corner-sharing OLi2Ta2 tetrahedra. In the seventh O site, O(2) is bonded in a distorted T-shaped geometry to one Ta(2) and two equivalent Ta(3) atoms. In the eighth O site, O(3) is bonded in a T-shaped geometry to one Li(1) and two equivalent Ta(1) atoms. In the ninth O site, O(4) is bonded in a linear geometry to two equivalent Ta(2) atoms. In the tenth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ta(1), one Ta(2), and one Ta(3) atom.
LiTa3O8 crystallizes in the orthorhombic Pmma space group. Li(1) is bonded in a 4-coordinate geometry to one O(3), one O(7), and two equivalent O(1) atoms. The Li(1)-O(3) bond length is 2.16 Å. The Li(1)-O(7) bond length is 2.34 Å. Both Li(1)-O(1) bond lengths are 2.33 Å. There are four inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(10), one O(5), one O(8), one O(9), and two equivalent O(3) atoms to form distorted TaO6 octahedra that share  a cornercorner with one Ta(4)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, corners with three equivalent Ta(1)O6 octahedra, and  an edgeedge with one Ta(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 0-35°. The Ta(1)-O(10) bond length is 2.00 Å. The Ta(1)-O(5) bond length is 2.08 Å. The Ta(1)-O(8) bond length is 2.10 Å. The Ta(1)-O(9) bond length is 1.88 Å. Both Ta(1)-O(3) bond lengths are 1.98 Å. In the second Ta site, Ta(2) is bonded to one O(2), two equivalent O(4), two equivalent O(5), and two equivalent O(8) atoms to form TaO7 pentagonal bipyramids that share corners with two equivalent Ta(2)O7 pentagonal bipyramids,  an edgeedge with one Ta(4)O6 octahedra, edges with two equivalent Ta(1)O6 octahedra, and edges with two equivalent Ta(3)O6 octahedra. The Ta(2)-O(2) bond length is 2.10 Å. Both Ta(2)-O(4) bond lengths are 1.96 Å. Both Ta(2)-O(5) bond lengths are 2.13 Å. Both Ta(2)-O(8) bond lengths are 2.12 Å. In the third Ta site, Ta(3) is bonded to one O(1), one O(2), one O(5), one O(9), and two equivalent O(6) atoms to form TaO6 octahedra that share  a cornercorner with one Ta(4)O6 octahedra, corners with two equivalent Ta(1)O6 octahedra, corners with three equivalent Ta(3)O6 octahedra, and  an edgeedge with one Ta(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 2-42°. The Ta(3)-O(1) bond length is 2.01 Å. The Ta(3)-O(2) bond length is 2.08 Å. The Ta(3)-O(5) bond length is 2.01 Å. The Ta(3)-O(9) bond length is 1.97 Å. Both Ta(3)-O(6) bond lengths are 1.96 Å. In the fourth Ta site, Ta(4) is bonded to two equivalent O(1), two equivalent O(7), and two equivalent O(8) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with two equivalent Ta(3)O6 octahedra, corners with two equivalent Ta(4)O6 octahedra, and  an edgeedge with one Ta(2)O7 pentagonal bipyramid. The corner-sharing octahedral tilt angles range from 3-42°. Both Ta(4)-O(1) bond lengths are 1.93 Å. Both Ta(4)-O(7) bond lengths are 1.96 Å. Both Ta(4)-O(8) bond lengths are 2.03 Å. There are ten inequivalent O sites. In the first O site, O(6) is bonded in a linear geometry to two equivalent Ta(3) atoms. In the second O site, O(7) is bonded in a rectangular see-saw-like geometry to two equivalent Li(1) and two equivalent Ta(4) atoms. In the third O site, O(8) is bonded in a distorted trigonal non-coplanar geometry to one Ta(1), one Ta(2), and one Ta(4) atom. In the fourth O site, O(9) is bonded in a bent 150 degrees geometry to one Ta(1) and one Ta(3) atom. In the fifth O site, O(10) is bonded in a linear geometry to two equivalent Ta(1) atoms. In the sixth O site, O(1) is bonded to two equivalent Li(1), one Ta(3), and one Ta(4) atom to form distorted corner-sharing OLi2Ta2 tetrahedra. In the seventh O site, O(2) is bonded in a distorted T-shaped geometry to one Ta(2) and two equivalent Ta(3) atoms. In the eighth O site, O(3) is bonded in a T-shaped geometry to one Li(1) and two equivalent Ta(1) atoms. In the ninth O site, O(4) is bonded in a linear geometry to two equivalent Ta(2) atoms. In the tenth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Ta(1), one Ta(2), and one Ta(3) atom.