LiBa3(AsO4)2 crystallizes in the trigonal R3m space group. Li(1) is bonded in a trigonal planar geometry to three equivalent O(4) atoms. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), three equivalent O(3), and six equivalent O(4) atoms. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to one O(2) atom. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a tetrahedral geometry to one O(1) and three equivalent O(3) atoms. In the second As site, As(2) is bonded in a tetrahedral geometry to one O(2) and three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1) and one As(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Ba(2) 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(3), and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(1), two equivalent Ba(1), and one As(2) atom.
LiBa3(AsO4)2 crystallizes in the trigonal R3m space group. Li(1) is bonded in a trigonal planar geometry to three equivalent O(4) atoms. All Li(1)-O(4) bond lengths are 1.76 Å. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one O(1), three equivalent O(3), and six equivalent O(4) atoms. The Ba(1)-O(1) bond length is 2.86 Å. All Ba(1)-O(3) bond lengths are 3.30 Å. All Ba(1)-O(4) bond lengths are 2.96 Å. In the second Ba site, Ba(2) is bonded in a 1-coordinate geometry to one O(2) atom. The Ba(2)-O(2) bond length is 2.44 Å. In the third Ba site, Ba(3) is bonded in a 3-coordinate geometry to three equivalent O(3) atoms. All Ba(3)-O(3) bond lengths are 2.66 Å. There are two inequivalent As sites. In the first As site, As(1) is bonded in a tetrahedral geometry to one O(1) and three equivalent O(3) atoms. The As(1)-O(1) bond length is 1.72 Å. All As(1)-O(3) bond lengths are 1.74 Å. In the second As site, As(2) is bonded in a tetrahedral geometry to one O(2) and three equivalent O(4) atoms. The As(2)-O(2) bond length is 1.93 Å. All As(2)-O(4) bond lengths are 1.82 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Ba(1) and one As(1) atom. In the second O site, O(2) is bonded in a linear geometry to one Ba(2) 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(3), and one As(1) atom. In the fourth O site, O(4) is bonded in a distorted bent 150 degrees geometry to one Li(1), two equivalent Ba(1), and one As(2) atom.