LaFe4(BiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. La(1) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 28-32°. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Bi site, Bi(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one La(1), one Fe(1), one Fe(2), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one Bi(1), one Bi(2), and one Bi(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1), one Fe(1), one Fe(2), one Bi(2), and one Bi(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(1), one Fe(1), one Fe(2), one Bi(1), and one Bi(3) atom. In the fifth O site, O(5) is bonded to two equivalent Fe(2), one Bi(1), and one Bi(2) atom to form distorted corner-sharing OFe2Bi2 tetrahedra. In the sixth O site, O(6) is bonded to two equivalent Fe(1), one Bi(1), and one Bi(2) atom to form distorted corner-sharing OFe2Bi2 tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one La(1), two equivalent Fe(2), and one Bi(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one La(1), two equivalent Fe(1), and one Bi(3) atom.
LaFe4(BiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. La(1) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms. The La(1)-O(7) bond length is 2.38 Å. The La(1)-O(8) bond length is 2.54 Å. Both La(1)-O(1) bond lengths are 2.78 Å. Both La(1)-O(3) bond lengths are 2.40 Å. Both La(1)-O(4) bond lengths are 2.66 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and one O(8) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. The Fe(1)-O(1) bond length is 2.06 Å. The Fe(1)-O(2) bond length is 2.07 Å. The Fe(1)-O(3) bond length is 2.03 Å. The Fe(1)-O(4) bond length is 2.07 Å. The Fe(1)-O(6) bond length is 2.04 Å. The Fe(1)-O(8) bond length is 2.08 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles range from 28-32°. The Fe(2)-O(1) bond length is 2.07 Å. The Fe(2)-O(2) bond length is 2.07 Å. The Fe(2)-O(3) bond length is 2.03 Å. The Fe(2)-O(4) bond length is 2.07 Å. The Fe(2)-O(5) bond length is 2.05 Å. The Fe(2)-O(7) bond length is 2.05 Å. There are three inequivalent Bi sites. In the first Bi site, Bi(1) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. The Bi(1)-O(5) bond length is 2.47 Å. The Bi(1)-O(6) bond length is 2.30 Å. Both Bi(1)-O(1) bond lengths are 2.71 Å. Both Bi(1)-O(2) bond lengths are 2.37 Å. Both Bi(1)-O(4) bond lengths are 2.80 Å. In the second Bi site, Bi(2) is bonded in a 8-coordinate geometry to one O(5), one O(6), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. The Bi(2)-O(5) bond length is 2.33 Å. The Bi(2)-O(6) bond length is 2.53 Å. Both Bi(2)-O(1) bond lengths are 2.35 Å. Both Bi(2)-O(2) bond lengths are 2.65 Å. Both Bi(2)-O(3) bond lengths are 2.79 Å. In the third Bi site, Bi(3) is bonded in a 8-coordinate geometry to one O(7), one O(8), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. The Bi(3)-O(7) bond length is 2.51 Å. The Bi(3)-O(8) bond length is 2.33 Å. Both Bi(3)-O(2) bond lengths are 2.80 Å. Both Bi(3)-O(3) bond lengths are 2.68 Å. Both Bi(3)-O(4) bond lengths are 2.35 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one La(1), one Fe(1), one Fe(2), one Bi(1), and one Bi(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Fe(1), one Fe(2), one Bi(1), one Bi(2), and one Bi(3) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1), one Fe(1), one Fe(2), one Bi(2), and one Bi(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one La(1), one Fe(1), one Fe(2), one Bi(1), and one Bi(3) atom. In the fifth O site, O(5) is bonded to two equivalent Fe(2), one Bi(1), and one Bi(2) atom to form distorted corner-sharing OFe2Bi2 tetrahedra. In the sixth O site, O(6) is bonded to two equivalent Fe(1), one Bi(1), and one Bi(2) atom to form distorted corner-sharing OFe2Bi2 tetrahedra. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one La(1), two equivalent Fe(2), and one Bi(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one La(1), two equivalent Fe(1), and one Bi(3) atom.