Li3Bi(PO4)2 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1) and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(6), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to one O(5) and two equivalent O(4) atoms. Bi(1) is bonded in a 6-coordinate geometry to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Bi(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Bi(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(3), one Bi(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(2), one Bi(1), and one P(2) atom.
Li3Bi(PO4)2 crystallizes in the monoclinic P2_1/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1) and two equivalent O(3) atoms. The Li(1)-O(1) bond length is 2.01 Å. Both Li(1)-O(3) bond lengths are 2.06 Å. In the second Li site, Li(2) is bonded in a rectangular see-saw-like geometry to one O(2), one O(6), and two equivalent O(3) atoms. The Li(2)-O(2) bond length is 1.94 Å. The Li(2)-O(6) bond length is 1.92 Å. Both Li(2)-O(3) bond lengths are 2.17 Å. In the third Li site, Li(3) is bonded in a distorted trigonal planar geometry to one O(5) and two equivalent O(4) atoms. The Li(3)-O(5) bond length is 1.85 Å. Both Li(3)-O(4) bond lengths are 2.03 Å. Bi(1) is bonded in a 6-coordinate geometry to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms. The Bi(1)-O(2) bond length is 2.37 Å. The Bi(1)-O(6) bond length is 2.44 Å. Both Bi(1)-O(3) bond lengths are 2.58 Å. Both Bi(1)-O(4) bond lengths are 2.25 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. The P(1)-O(1) bond length is 1.55 Å. The P(1)-O(2) bond length is 1.58 Å. Both P(1)-O(3) bond lengths are 1.56 Å. In the second P site, P(2) is bonded in a tetrahedral geometry to one O(5), one O(6), and two equivalent O(4) atoms. The P(2)-O(5) bond length is 1.52 Å. The P(2)-O(6) bond length is 1.57 Å. Both P(2)-O(4) bond lengths are 1.57 Å. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Li(1) and one P(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(2), one Bi(1), and one P(1) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Bi(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Li(3), one Bi(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Li(3) and one P(2) atom. In the sixth O site, O(6) is bonded in a 2-coordinate geometry to one Li(2), one Bi(1), and one P(2) atom.