Bi2NbO5F crystallizes in the orthorhombic Pca2_1 space group. Nb(1) is bonded to one O(1), two equivalent O(4), two equivalent O(5), and one F(1) atom to form distorted corner-sharing NbO5F octahedra. The corner-sharing octahedral tilt angles range from 14-41°. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one O(5), four equivalent O(3), and two equivalent F(1) atoms. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Nb(1) and two equivalent Bi(2) atoms. In the second O site, O(2) is bonded to four equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O site, O(3) is bonded to four equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Nb(1) and one Bi(1) atom. F(1) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1) and two equivalent Bi(1) atoms.
Bi2NbO5F crystallizes in the orthorhombic Pca2_1 space group. Nb(1) is bonded to one O(1), two equivalent O(4), two equivalent O(5), and one F(1) atom to form distorted corner-sharing NbO5F octahedra. The corner-sharing octahedral tilt angles range from 14-41°. The Nb(1)-O(1) bond length is 1.89 Å. There is one shorter (1.92 Å) and one longer (2.07 Å) Nb(1)-O(4) bond length. There is one shorter (1.95 Å) and one longer (2.09 Å) Nb(1)-O(5) bond length. The Nb(1)-F(1) bond length is 2.24 Å. There are two inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 7-coordinate geometry to one O(5), four equivalent O(3), and two equivalent F(1) atoms. The Bi(1)-O(5) bond length is 2.86 Å. There are a spread of Bi(1)-O(3) bond distances ranging from 2.28-2.37 Å. There is one shorter (2.56 Å) and one longer (2.70 Å) Bi(1)-F(1) bond length. In the second Bi site, Bi(2) is bonded in a 6-coordinate geometry to two equivalent O(1) and four equivalent O(2) atoms. There is one shorter (2.46 Å) and one longer (2.69 Å) Bi(2)-O(1) bond length. There are a spread of Bi(2)-O(2) bond distances ranging from 2.24-2.44 Å. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Nb(1) and two equivalent Bi(2) atoms. In the second O site, O(2) is bonded to four equivalent Bi(2) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the third O site, O(3) is bonded to four equivalent Bi(1) atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fourth O site, O(4) is bonded in a linear geometry to two equivalent Nb(1) atoms. In the fifth O site, O(5) is bonded in a distorted bent 150 degrees geometry to two equivalent Nb(1) and one Bi(1) atom. F(1) is bonded in a distorted trigonal non-coplanar geometry to one Nb(1) and two equivalent Bi(1) atoms.