Li3PO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra and corners with eight equivalent Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with eight equivalent Li(2)O4 tetrahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form corner-sharing OLi3P tetrahedra. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form corner-sharing OLi3P tetrahedra. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form corner-sharing OLi3P tetrahedra.
Li3PO4 is Enargite structured and crystallizes in the orthorhombic Pmn2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent P(1)O4 tetrahedra and corners with eight equivalent Li(2)O4 tetrahedra. The Li(1)-O(2) bond length is 1.98 Å. The Li(1)-O(3) bond length is 1.94 Å. Both Li(1)-O(1) bond lengths are 2.00 Å. In the second Li site, Li(2) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form LiO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra, corners with four equivalent Li(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The Li(2)-O(2) bond length is 1.95 Å. The Li(2)-O(3) bond length is 1.90 Å. There is one shorter (1.94 Å) and one longer (1.95 Å) Li(2)-O(1) bond length. P(1) is bonded to one O(2), one O(3), and two equivalent O(1) atoms to form PO4 tetrahedra that share corners with four equivalent Li(1)O4 tetrahedra and corners with eight equivalent Li(2)O4 tetrahedra. The P(1)-O(2) bond length is 1.54 Å. The P(1)-O(3) bond length is 1.54 Å. Both P(1)-O(1) bond lengths are 1.54 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form corner-sharing OLi3P tetrahedra. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form corner-sharing OLi3P tetrahedra. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), and one P(1) atom to form corner-sharing OLi3P tetrahedra.