YFe6Bi(BO3)8 is Calcite-derived structured and crystallizes in the monoclinic P2 space group. Y(1) is bonded in a 6-coordinate geometry to two equivalent O(10), two equivalent O(5), and two equivalent O(8) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(13), one O(2), one O(3), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Bi(1)O6 pentagonal pyramid,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(14), one O(4), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Bi(1)O6 pentagonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(5) atoms to form edge-sharing FeO6 octahedra. In the fourth Fe site, Fe(4) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Bi(1)O6 pentagonal pyramids and edges with two equivalent Fe(1)O6 octahedra. There are six inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(2) atoms. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(12), one O(5), and one O(7) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(11), one O(6), and one O(8) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(13) and two equivalent O(9) atoms. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(14) and two equivalent O(10) atoms. Bi(1) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(9) atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-61°. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Y(1), one Fe(3), and one B(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(4), one B(4), and one Bi(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one B(3), and one Bi(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Y(1), one Fe(2), and one B(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(2), one B(5), and one Bi(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Y(1), one Fe(1), and one B(6) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one B(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to two equivalent Fe(2) and one B(6) atom.
YFe6Bi(BO3)8 is Calcite-derived structured and crystallizes in the monoclinic P2 space group. Y(1) is bonded in a 6-coordinate geometry to two equivalent O(10), two equivalent O(5), and two equivalent O(8) atoms. Both Y(1)-O(10) bond lengths are 2.38 Å. Both Y(1)-O(5) bond lengths are 2.36 Å. Both Y(1)-O(8) bond lengths are 2.35 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(12), one O(13), one O(2), one O(3), and one O(7) atom to form FeO6 octahedra that share  a cornercorner with one Bi(1)O6 pentagonal pyramid,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. The Fe(1)-O(10) bond length is 2.01 Å. The Fe(1)-O(12) bond length is 2.06 Å. The Fe(1)-O(13) bond length is 2.07 Å. The Fe(1)-O(2) bond length is 2.05 Å. The Fe(1)-O(3) bond length is 2.04 Å. The Fe(1)-O(7) bond length is 1.99 Å. In the second Fe site, Fe(2) is bonded to one O(1), one O(11), one O(14), one O(4), one O(8), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Bi(1)O6 pentagonal pyramid,  an edgeedge with one Fe(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The Fe(2)-O(1) bond length is 2.05 Å. The Fe(2)-O(11) bond length is 2.06 Å. The Fe(2)-O(14) bond length is 2.05 Å. The Fe(2)-O(4) bond length is 2.05 Å. The Fe(2)-O(8) bond length is 2.00 Å. The Fe(2)-O(9) bond length is 1.99 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(11), and two equivalent O(5) atoms to form edge-sharing FeO6 octahedra. Both Fe(3)-O(1) bond lengths are 2.05 Å. Both Fe(3)-O(11) bond lengths are 2.07 Å. Both Fe(3)-O(5) bond lengths are 2.01 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(12), two equivalent O(2), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with two equivalent Bi(1)O6 pentagonal pyramids and edges with two equivalent Fe(1)O6 octahedra. Both Fe(4)-O(12) bond lengths are 2.05 Å. Both Fe(4)-O(2) bond lengths are 2.05 Å. Both Fe(4)-O(6) bond lengths are 1.99 Å. There are six inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(3) and two equivalent O(1) atoms. The B(1)-O(3) bond length is 1.39 Å. Both B(1)-O(1) bond lengths are 1.39 Å. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4) and two equivalent O(2) atoms. The B(2)-O(4) bond length is 1.39 Å. Both B(2)-O(2) bond lengths are 1.39 Å. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(12), one O(5), and one O(7) atom. The B(3)-O(12) bond length is 1.38 Å. The B(3)-O(5) bond length is 1.38 Å. The B(3)-O(7) bond length is 1.38 Å. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(11), one O(6), and one O(8) atom. The B(4)-O(11) bond length is 1.38 Å. The B(4)-O(6) bond length is 1.38 Å. The B(4)-O(8) bond length is 1.38 Å. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(13) and two equivalent O(9) atoms. The B(5)-O(13) bond length is 1.38 Å. Both B(5)-O(9) bond lengths are 1.38 Å. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(14) and two equivalent O(10) atoms. The B(6)-O(14) bond length is 1.39 Å. Both B(6)-O(10) bond lengths are 1.38 Å. Bi(1) is bonded to two equivalent O(6), two equivalent O(7), and two equivalent O(9) atoms to form distorted BiO6 pentagonal pyramids that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 60-61°. Both Bi(1)-O(6) bond lengths are 2.44 Å. Both Bi(1)-O(7) bond lengths are 2.45 Å. Both Bi(1)-O(9) bond lengths are 2.43 Å. There are fourteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Y(1), one Fe(3), and one B(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(4), one B(4), and one Bi(1) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(1), one B(3), and one Bi(1) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Y(1), one Fe(2), and one B(4) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(2), one B(5), and one Bi(1) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Y(1), one Fe(1), and one B(6) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Fe(2), one Fe(3), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one B(3) atom. In the thirteenth O site, O(13) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one B(5) atom. In the fourteenth O site, O(14) is bonded in a 3-coordinate geometry to two equivalent Fe(2) and one B(6) atom.