Cs3In3(PO4)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one O(1), one O(5), one O(6), one O(7), one O(8), two equivalent O(3), and two equivalent O(4) atoms. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(8) atoms to form InO6 octahedra that share corners with two equivalent In(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. In the second In site, In(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form InO6 octahedra that share  a cornercorner with one In(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one In(2)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and  an edgeedge with one In(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one In(1)O6 octahedra and corners with three equivalent In(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one In(2), and one P(2) atom. In the second O site, O(8) is bonded in a 2-coordinate geometry to one Cs(1), one In(1), and one P(2) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one In(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one In(1), one In(2), and one P(1) atom. In the fifth O site, O(6) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one In(2), and one P(2) atom. In the sixth O site, O(3) is bonded in a 2-coordinate geometry to one Cs(2), two equivalent Cs(1), one In(1), and one P(1) atom. In the seventh O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Cs(1), one In(2), and one P(1) atom. In the eighth O site, O(5) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one In(2), and one P(2) atom.
Cs3In3(PO4)4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 9-coordinate geometry to one O(1), one O(5), one O(6), one O(7), one O(8), two equivalent O(3), and two equivalent O(4) atoms. The Cs(1)-O(1) bond length is 3.17 Å. The Cs(1)-O(5) bond length is 3.08 Å. The Cs(1)-O(6) bond length is 3.55 Å. The Cs(1)-O(7) bond length is 3.27 Å. The Cs(1)-O(8) bond length is 3.15 Å. There is one shorter (3.58 Å) and one longer (3.59 Å) Cs(1)-O(3) bond length. There is one shorter (3.05 Å) and one longer (3.56 Å) Cs(1)-O(4) bond length. In the second Cs site, Cs(2) is bonded in a 10-coordinate geometry to two equivalent O(1), two equivalent O(3), two equivalent O(5), two equivalent O(6), and two equivalent O(7) atoms. Both Cs(2)-O(1) bond lengths are 3.16 Å. Both Cs(2)-O(3) bond lengths are 3.67 Å. Both Cs(2)-O(5) bond lengths are 2.92 Å. Both Cs(2)-O(6) bond lengths are 3.44 Å. Both Cs(2)-O(7) bond lengths are 3.09 Å. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(8) atoms to form InO6 octahedra that share corners with two equivalent In(2)O6 octahedra, corners with two equivalent P(2)O4 tetrahedra, and corners with four equivalent P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. Both In(1)-O(2) bond lengths are 2.24 Å. Both In(1)-O(3) bond lengths are 2.18 Å. Both In(1)-O(8) bond lengths are 2.14 Å. In the second In site, In(2) is bonded to one O(1), one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form InO6 octahedra that share  a cornercorner with one In(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. The In(2)-O(1) bond length is 2.22 Å. The In(2)-O(2) bond length is 2.28 Å. The In(2)-O(4) bond length is 2.23 Å. The In(2)-O(5) bond length is 2.16 Å. The In(2)-O(6) bond length is 2.16 Å. The In(2)-O(7) bond length is 2.12 Å. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share  a cornercorner with one In(2)O6 octahedra, corners with two equivalent In(1)O6 octahedra, and  an edgeedge with one In(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-48°. The P(1)-O(1) bond length is 1.54 Å. The P(1)-O(2) bond length is 1.60 Å. The P(1)-O(3) bond length is 1.55 Å. The P(1)-O(4) bond length is 1.57 Å. In the second P site, P(2) is bonded to one O(5), one O(6), one O(7), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one In(1)O6 octahedra and corners with three equivalent In(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 34-47°. The P(2)-O(5) bond length is 1.56 Å. The P(2)-O(6) bond length is 1.56 Å. The P(2)-O(7) bond length is 1.55 Å. The P(2)-O(8) bond length is 1.54 Å. There are eight inequivalent O sites. In the first O site, O(7) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one In(2), and one P(2) atom. In the second O site, O(8) is bonded in a 2-coordinate geometry to one Cs(1), one In(1), and one P(2) atom. In the third O site, O(1) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one In(2), and one P(1) atom. In the fourth O site, O(2) is bonded in a 3-coordinate geometry to one In(1), one In(2), and one P(1) atom. In the fifth O site, O(6) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), one In(2), and one P(2) atom. In the sixth O site, O(3) is bonded in a 2-coordinate geometry to one Cs(2), two equivalent Cs(1), one In(1), and one P(1) atom. In the seventh O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Cs(1), one In(2), and one P(1) atom. In the eighth O site, O(5) is bonded in a 4-coordinate geometry to one Cs(1), one Cs(2), one In(2), and one P(2) atom.