Fe3Se3O10 crystallizes in the triclinic P-1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(5), one O(6), one O(8), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(7), and two equivalent O(10) atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(10), and one O(4) atom. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(5), one O(6), and one O(7) atom. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(9) atom. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Fe(1) and one Se(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Se(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(4), and one Se(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Se(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Se(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(2) and one Se(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Fe(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(3) and one Se(3) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one Se(1) atom.
Fe3Se3O10 crystallizes in the triclinic P-1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(5), one O(6), one O(8), and two equivalent O(2) atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 46-63°. The Fe(1)-O(10) bond length is 2.15 Å. The Fe(1)-O(5) bond length is 2.14 Å. The Fe(1)-O(6) bond length is 2.11 Å. The Fe(1)-O(8) bond length is 1.66 Å. There is one shorter (2.04 Å) and one longer (2.09 Å) Fe(1)-O(2) bond length. In the second Fe site, Fe(2) is bonded to one O(1), one O(3), one O(4), one O(7), and two equivalent O(10) atoms to form a mixture of distorted corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 54-63°. The Fe(2)-O(1) bond length is 2.09 Å. The Fe(2)-O(3) bond length is 2.18 Å. The Fe(2)-O(4) bond length is 2.16 Å. The Fe(2)-O(7) bond length is 2.01 Å. There is one shorter (2.36 Å) and one longer (2.40 Å) Fe(2)-O(10) bond length. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(6), and two equivalent O(9) atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 46-54°. Both Fe(3)-O(1) bond lengths are 2.14 Å. Both Fe(3)-O(6) bond lengths are 2.28 Å. Both Fe(3)-O(9) bond lengths are 2.10 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form a mixture of corner and edge-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. Both Fe(4)-O(3) bond lengths are 2.15 Å. Both Fe(4)-O(4) bond lengths are 2.20 Å. Both Fe(4)-O(5) bond lengths are 2.17 Å. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a distorted trigonal non-coplanar geometry to one O(1), one O(10), and one O(4) atom. The Se(1)-O(1) bond length is 1.74 Å. The Se(1)-O(10) bond length is 1.78 Å. The Se(1)-O(4) bond length is 1.72 Å. In the second Se site, Se(2) is bonded in a trigonal non-coplanar geometry to one O(5), one O(6), and one O(7) atom. The Se(2)-O(5) bond length is 1.77 Å. The Se(2)-O(6) bond length is 1.75 Å. The Se(2)-O(7) bond length is 1.69 Å. In the third Se site, Se(3) is bonded in a trigonal non-coplanar geometry to one O(2), one O(3), and one O(9) atom. The Se(3)-O(2) bond length is 1.81 Å. The Se(3)-O(3) bond length is 1.73 Å. The Se(3)-O(9) bond length is 1.69 Å. There are ten inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Fe(2), one Fe(3), and one Se(1) atom. In the second O site, O(2) is bonded in a trigonal non-coplanar geometry to two equivalent Fe(1) and one Se(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one Se(3) atom. In the fourth O site, O(4) is bonded in a distorted trigonal non-coplanar geometry to one Fe(2), one Fe(4), and one Se(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Fe(1), one Fe(4), and one Se(2) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one Se(2) atom. In the seventh O site, O(7) is bonded in a bent 120 degrees geometry to one Fe(2) and one Se(2) atom. In the eighth O site, O(8) is bonded in a single-bond geometry to one Fe(1) atom. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to one Fe(3) and one Se(3) atom. In the tenth O site, O(10) is bonded in a rectangular see-saw-like geometry to one Fe(1), two equivalent Fe(2), and one Se(1) atom.