BiTeO4 crystallizes in the monoclinic C2 space group. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(8) atoms. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(5), one O(6), and one O(7) atom. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Bi(1), one Te(1), and one Te(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Bi(2), one Bi(3), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Bi(2), one Bi(3), and one Te(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Bi(1), one Te(1), and one Te(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Bi(2), one Bi(3), and one Te(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Bi(1), one Bi(3), and one Te(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Bi(1), one Te(1), and one Te(2) atom. In the eighth O site, O(8) is bonded to one Bi(2), two equivalent Bi(3), and one Te(1) atom to form distorted corner-sharing OBi3Te trigonal pyramids.
BiTeO4 crystallizes in the monoclinic C2 space group. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(4), two equivalent O(6), and two equivalent O(7) atoms. Both Bi(1)-O(1) bond lengths are 2.32 Å. Both Bi(1)-O(4) bond lengths are 2.71 Å. Both Bi(1)-O(6) bond lengths are 2.33 Å. Both Bi(1)-O(7) bond lengths are 2.61 Å. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to two equivalent O(2), two equivalent O(3), two equivalent O(5), and two equivalent O(8) atoms. Both Bi(2)-O(2) bond lengths are 2.48 Å. Both Bi(2)-O(3) bond lengths are 2.48 Å. Both Bi(2)-O(5) bond lengths are 2.39 Å. Both Bi(2)-O(8) bond lengths are 2.49 Å. In the third Bi site, Bi(3) is bonded in a 6-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and two equivalent O(8) atoms. The Bi(3)-O(2) bond length is 2.32 Å. The Bi(3)-O(3) bond length is 2.19 Å. The Bi(3)-O(5) bond length is 2.25 Å. The Bi(3)-O(6) bond length is 2.34 Å. There is one shorter (2.40 Å) and one longer (2.69 Å) Bi(3)-O(8) bond length. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded in an octahedral geometry to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom. The Te(1)-O(1) bond length is 1.91 Å. The Te(1)-O(2) bond length is 1.94 Å. The Te(1)-O(3) bond length is 1.92 Å. The Te(1)-O(4) bond length is 1.99 Å. The Te(1)-O(7) bond length is 1.91 Å. The Te(1)-O(8) bond length is 1.94 Å. In the second Te site, Te(2) is bonded in a 5-coordinate geometry to one O(1), one O(4), one O(5), one O(6), and one O(7) atom. The Te(2)-O(1) bond length is 2.51 Å. The Te(2)-O(4) bond length is 2.01 Å. The Te(2)-O(5) bond length is 1.94 Å. The Te(2)-O(6) bond length is 1.89 Å. The Te(2)-O(7) bond length is 2.33 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Bi(1), one Te(1), and one Te(2) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Bi(2), one Bi(3), and one Te(1) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Bi(2), one Bi(3), and one Te(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Bi(1), one Te(1), and one Te(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Bi(2), one Bi(3), and one Te(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Bi(1), one Bi(3), and one Te(2) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Bi(1), one Te(1), and one Te(2) atom. In the eighth O site, O(8) is bonded to one Bi(2), two equivalent Bi(3), and one Te(1) atom to form distorted corner-sharing OBi3Te trigonal pyramids.