LiBa3(AsO4)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(7), and one O(8) atom. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(5), one O(7), one O(8), and two equivalent O(4) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a distorted tetrahedral geometry to one O(1), one O(3), one O(4), and one O(5) atom. In the second As site, As(2) is bonded in a tetrahedral geometry to one O(2), one O(6), one O(7), and one O(8) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(3), and one As(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ba(2), one Ba(3), and one As(2) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one As(1) atom. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), and one As(1) atom to form distorted corner-sharing OBa4As square pyramids. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one As(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Ba(3), two equivalent Ba(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Li(1), one Ba(1), one Ba(2), and one As(2) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Li(1), one Ba(1), one Ba(2), and one As(2) atom.
LiBa3(AsO4)2 crystallizes in the triclinic P1 space group. Li(1) is bonded in a 3-coordinate geometry to one O(1), one O(7), and one O(8) atom. The Li(1)-O(1) bond length is 1.96 Å. The Li(1)-O(7) bond length is 1.96 Å. The Li(1)-O(8) bond length is 1.96 Å. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(4), one O(5), one O(7), one O(8), and two equivalent O(6) atoms. The Ba(1)-O(1) bond length is 2.78 Å. The Ba(1)-O(3) bond length is 2.76 Å. The Ba(1)-O(4) bond length is 2.76 Å. The Ba(1)-O(5) bond length is 2.77 Å. The Ba(1)-O(7) bond length is 2.91 Å. The Ba(1)-O(8) bond length is 2.91 Å. There is one shorter (3.03 Å) and one longer (3.06 Å) Ba(1)-O(6) bond length. In the second Ba site, Ba(2) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(5), one O(7), one O(8), and two equivalent O(4) atoms. The Ba(2)-O(2) bond length is 2.65 Å. The Ba(2)-O(3) bond length is 2.83 Å. The Ba(2)-O(5) bond length is 2.87 Å. The Ba(2)-O(7) bond length is 2.92 Å. The Ba(2)-O(8) bond length is 2.93 Å. There is one shorter (2.87 Å) and one longer (2.88 Å) Ba(2)-O(4) bond length. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one O(2), one O(3), one O(4), one O(5), one O(6), and two equivalent O(1) atoms. The Ba(3)-O(2) bond length is 2.80 Å. The Ba(3)-O(3) bond length is 2.67 Å. The Ba(3)-O(4) bond length is 2.86 Å. The Ba(3)-O(5) bond length is 2.67 Å. The Ba(3)-O(6) bond length is 2.71 Å. There is one shorter (3.01 Å) and one longer (3.09 Å) Ba(3)-O(1) bond length. There are two inequivalent As sites. In the first As site, As(1) is bonded in a distorted tetrahedral geometry to one O(1), one O(3), one O(4), and one O(5) atom. The As(1)-O(1) bond length is 1.97 Å. The As(1)-O(3) bond length is 1.77 Å. The As(1)-O(4) bond length is 1.94 Å. The As(1)-O(5) bond length is 1.77 Å. In the second As site, As(2) is bonded in a tetrahedral geometry to one O(2), one O(6), one O(7), and one O(8) atom. The As(2)-O(2) bond length is 1.72 Å. The As(2)-O(6) bond length is 1.72 Å. The As(2)-O(7) bond length is 1.74 Å. The As(2)-O(8) bond length is 1.74 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Ba(1), two equivalent Ba(3), and one As(1) atom. In the second O site, O(2) is bonded in a distorted T-shaped geometry to one Ba(2), one Ba(3), and one As(2) atom. In the third O site, O(3) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one As(1) atom. In the fourth O site, O(4) is bonded to one Ba(1), one Ba(3), two equivalent Ba(2), and one As(1) atom to form distorted corner-sharing OBa4As square pyramids. In the fifth O site, O(5) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one As(1) atom. In the sixth O site, O(6) is bonded in a 1-coordinate geometry to one Ba(3), two equivalent Ba(1), and one As(2) atom. In the seventh O site, O(7) is bonded in a distorted water-like geometry to one Li(1), one Ba(1), one Ba(2), and one As(2) atom. In the eighth O site, O(8) is bonded in a distorted water-like geometry to one Li(1), one Ba(1), one Ba(2), and one As(2) atom.