LiBi(PO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted hexagonal planar geometry to one O(11), one O(13), one O(15), one O(3), one O(7), and one O(9) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(19), one O(2), and one O(4) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(18), one O(21), one O(22), and one O(8) atom. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(1), one O(14), one O(19), one O(2), one O(20), and one O(5) atom to form BiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(15), one O(3), one O(7), and one O(9) atom. In the third Bi site, Bi(3) is bonded to one O(16), one O(21), one O(23), one O(24), one O(6), and one O(8) atom to form BiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(18), one O(19), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(1)O6 octahedra and  a cornercorner with one Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. In the second P site, P(2) is bonded to one O(1), one O(22), one O(23), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(1)O6 octahedra and  a cornercorner with one Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. In the third P site, P(3) is bonded to one O(17), one O(2), one O(24), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(1)O6 octahedra and  a cornercorner with one Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. In the fourth P site, P(4) is bonded to one O(15), one O(20), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(1)O6 octahedra and  a cornercorner with one Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. In the fifth P site, P(5) is bonded to one O(12), one O(13), one O(21), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(1)O6 octahedra and  a cornercorner with one Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. In the sixth P site, P(6) is bonded to one O(10), one O(11), one O(14), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(1)O6 octahedra and  a cornercorner with one Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Bi(1), and one P(2) 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(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(1), one Bi(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(2) and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Bi(3) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Li(1), one Bi(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(3), one Bi(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Li(1), one Bi(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Li(2) and one P(6) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Li(1), one Bi(2), and one P(6) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Li(1), one Bi(2), and one P(5) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(6) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Li(1), one Bi(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(3), one Bi(3), and one P(6) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Li(3) and one P(3) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Li(3) and one P(1) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Bi(1), and one P(1) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(4) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(3), one Bi(3), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Li(3) and one P(2) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Bi(3) and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Bi(3) and one P(3) atom.
LiBi(PO4)2 crystallizes in the triclinic P1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted hexagonal planar geometry to one O(11), one O(13), one O(15), one O(3), one O(7), and one O(9) atom. The Li(1)-O(11) bond length is 2.53 Å. The Li(1)-O(13) bond length is 2.58 Å. The Li(1)-O(15) bond length is 2.56 Å. The Li(1)-O(3) bond length is 2.49 Å. The Li(1)-O(7) bond length is 2.47 Å. The Li(1)-O(9) bond length is 2.51 Å. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(10), one O(12), one O(19), one O(2), and one O(4) atom. The Li(2)-O(1) bond length is 2.44 Å. The Li(2)-O(10) bond length is 1.97 Å. The Li(2)-O(12) bond length is 1.97 Å. The Li(2)-O(19) bond length is 2.44 Å. The Li(2)-O(2) bond length is 2.44 Å. The Li(2)-O(4) bond length is 1.97 Å. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to one O(16), one O(17), one O(18), one O(21), one O(22), and one O(8) atom. The Li(3)-O(16) bond length is 2.45 Å. The Li(3)-O(17) bond length is 1.97 Å. The Li(3)-O(18) bond length is 1.97 Å. The Li(3)-O(21) bond length is 2.46 Å. The Li(3)-O(22) bond length is 1.97 Å. The Li(3)-O(8) bond length is 2.44 Å. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded to one O(1), one O(14), one O(19), one O(2), one O(20), and one O(5) atom to form BiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Bi(1)-O(1) bond length is 2.18 Å. The Bi(1)-O(14) bond length is 2.17 Å. The Bi(1)-O(19) bond length is 2.18 Å. The Bi(1)-O(2) bond length is 2.18 Å. The Bi(1)-O(20) bond length is 2.17 Å. The Bi(1)-O(5) bond length is 2.17 Å. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to one O(11), one O(13), one O(15), one O(3), one O(7), and one O(9) atom. The Bi(2)-O(11) bond length is 2.37 Å. The Bi(2)-O(13) bond length is 2.36 Å. The Bi(2)-O(15) bond length is 2.36 Å. The Bi(2)-O(3) bond length is 2.37 Å. The Bi(2)-O(7) bond length is 2.37 Å. The Bi(2)-O(9) bond length is 2.36 Å. In the third Bi site, Bi(3) is bonded to one O(16), one O(21), one O(23), one O(24), one O(6), and one O(8) atom to form BiO6 octahedra that share  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra,  a cornercorner with one P(5)O4 tetrahedra, and  a cornercorner with one P(6)O4 tetrahedra. The Bi(3)-O(16) bond length is 2.18 Å. The Bi(3)-O(21) bond length is 2.18 Å. The Bi(3)-O(23) bond length is 2.17 Å. The Bi(3)-O(24) bond length is 2.17 Å. The Bi(3)-O(6) bond length is 2.17 Å. The Bi(3)-O(8) bond length is 2.18 Å. There are six inequivalent P sites. In the first P site, P(1) is bonded to one O(18), one O(19), one O(6), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(1)O6 octahedra and  a cornercorner with one Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. The P(1)-O(18) bond length is 1.50 Å. The P(1)-O(19) bond length is 1.58 Å. The P(1)-O(6) bond length is 1.58 Å. The P(1)-O(9) bond length is 1.56 Å. In the second P site, P(2) is bonded to one O(1), one O(22), one O(23), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(1)O6 octahedra and  a cornercorner with one Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. The P(2)-O(1) bond length is 1.58 Å. The P(2)-O(22) bond length is 1.50 Å. The P(2)-O(23) bond length is 1.58 Å. The P(2)-O(3) bond length is 1.56 Å. In the third P site, P(3) is bonded to one O(17), one O(2), one O(24), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(1)O6 octahedra and  a cornercorner with one Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. The P(3)-O(17) bond length is 1.50 Å. The P(3)-O(2) bond length is 1.58 Å. The P(3)-O(24) bond length is 1.58 Å. The P(3)-O(7) bond length is 1.56 Å. In the fourth P site, P(4) is bonded to one O(15), one O(20), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(1)O6 octahedra and  a cornercorner with one Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. The P(4)-O(15) bond length is 1.56 Å. The P(4)-O(20) bond length is 1.58 Å. The P(4)-O(4) bond length is 1.50 Å. The P(4)-O(8) bond length is 1.58 Å. In the fifth P site, P(5) is bonded to one O(12), one O(13), one O(21), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(1)O6 octahedra and  a cornercorner with one Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. The P(5)-O(12) bond length is 1.50 Å. The P(5)-O(13) bond length is 1.56 Å. The P(5)-O(21) bond length is 1.58 Å. The P(5)-O(5) bond length is 1.58 Å. In the sixth P site, P(6) is bonded to one O(10), one O(11), one O(14), and one O(16) atom to form PO4 tetrahedra that share  a cornercorner with one Bi(1)O6 octahedra and  a cornercorner with one Bi(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-50°. The P(6)-O(10) bond length is 1.51 Å. The P(6)-O(11) bond length is 1.56 Å. The P(6)-O(14) bond length is 1.58 Å. The P(6)-O(16) bond length is 1.58 Å. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Bi(1), and one P(2) 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(3) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one Li(1), one Bi(2), and one P(2) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Li(2) and one P(4) atom. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(5) atom. In the sixth O site, O(6) is bonded in a distorted bent 150 degrees geometry to one Bi(3) and one P(1) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Li(1), one Bi(2), and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Li(3), one Bi(3), and one P(4) atom. In the ninth O site, O(9) is bonded in a distorted single-bond geometry to one Li(1), one Bi(2), and one P(1) atom. In the tenth O site, O(10) is bonded in a bent 150 degrees geometry to one Li(2) and one P(6) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Li(1), one Bi(2), and one P(6) atom. In the twelfth O site, O(12) is bonded in a bent 150 degrees geometry to one Li(2) and one P(5) atom. In the thirteenth O site, O(13) is bonded in a distorted single-bond geometry to one Li(1), one Bi(2), and one P(5) atom. In the fourteenth O site, O(14) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(6) atom. In the fifteenth O site, O(15) is bonded in a distorted single-bond geometry to one Li(1), one Bi(2), and one P(4) atom. In the sixteenth O site, O(16) is bonded in a 3-coordinate geometry to one Li(3), one Bi(3), and one P(6) atom. In the seventeenth O site, O(17) is bonded in a bent 150 degrees geometry to one Li(3) and one P(3) atom. In the eighteenth O site, O(18) is bonded in a bent 150 degrees geometry to one Li(3) and one P(1) atom. In the nineteenth O site, O(19) is bonded in a 3-coordinate geometry to one Li(2), one Bi(1), and one P(1) atom. In the twentieth O site, O(20) is bonded in a distorted bent 150 degrees geometry to one Bi(1) and one P(4) atom. In the twenty-first O site, O(21) is bonded in a 3-coordinate geometry to one Li(3), one Bi(3), and one P(5) atom. In the twenty-second O site, O(22) is bonded in a bent 150 degrees geometry to one Li(3) and one P(2) atom. In the twenty-third O site, O(23) is bonded in a distorted bent 150 degrees geometry to one Bi(3) and one P(2) atom. In the twenty-fourth O site, O(24) is bonded in a distorted bent 150 degrees geometry to one Bi(3) and one P(3) atom.