La4FeSe6O crystallizes in the triclinic P1 space group. There are eight inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to one Se(11), one Se(12), one Se(2), one Se(3), one Se(4), one Se(6), one Se(9), and one O(1) atom. In the second La site, La(2) is bonded in a 1-coordinate geometry to one Se(1), one Se(10), one Se(11), one Se(2), one Se(4), one Se(6), one Se(7), one Se(9), and one O(2) atom. In the third La site, La(3) is bonded in a distorted single-bond geometry to one Se(1), one Se(10), one Se(11), one Se(2), one Se(3), one Se(7), one Se(8), and one O(1) atom. In the fourth La site, La(4) is bonded in a distorted single-bond geometry to one Se(10), one Se(12), one Se(2), one Se(4), one Se(7), one Se(8), one Se(9), and one O(2) atom. In the fifth La site, La(5) is bonded in a distorted single-bond geometry to one Se(10), one Se(11), one Se(12), one Se(3), one Se(5), one Se(6), one Se(7), and one O(2) atom. In the sixth La site, La(6) is bonded in a distorted single-bond geometry to one Se(1), one Se(11), one Se(3), one Se(4), one Se(5), one Se(8), one Se(9), and one O(2) atom. In the seventh La site, La(7) is bonded in a 1-coordinate geometry to one Se(11), one Se(12), one Se(3), one Se(4), one Se(5), one Se(7), one Se(8), one Se(9), and one O(1) atom. In the eighth La site, La(8) is bonded in a distorted single-bond geometry to one Se(1), one Se(10), one Se(4), one Se(5), one Se(6), one Se(7), one Se(9), and one O(1) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(1), one Se(12), one Se(2), one Se(5), one Se(6), and one Se(8) atom to form face-sharing FeSe6 octahedra. In the second Fe site, Fe(2) is bonded to one Se(1), one Se(12), one Se(2), one Se(5), one Se(6), and one Se(8) atom to form distorted face-sharing FeSe6 octahedra. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one La(2), one La(3), one La(6), one La(8), one Fe(1), and one Fe(2) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Fe(1), and one Fe(2) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(5), one La(6), and one La(7) atom. In the fourth Se site, Se(4) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(4), one La(6), one La(7), and one La(8) atom. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one La(5), one La(6), one La(7), one La(8), one Fe(1), and one Fe(2) atom. In the sixth Se site, Se(6) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(5), one La(8), one Fe(1), and one Fe(2) atom. In the seventh Se site, Se(7) is bonded in a 6-coordinate geometry to one La(2), one La(3), one La(4), one La(5), one La(7), and one La(8) atom. In the eighth Se site, Se(8) is bonded in a 6-coordinate geometry to one La(3), one La(4), one La(6), one La(7), one Fe(1), and one Fe(2) atom. In the ninth Se site, Se(9) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(4), one La(6), one La(7), and one La(8) atom. In the tenth Se site, Se(10) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one La(5), and one La(8) atom. In the eleventh Se site, Se(11) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), one La(5), one La(6), and one La(7) atom. In the twelfth Se site, Se(12) is bonded in a 6-coordinate geometry to one La(1), one La(4), one La(5), one La(7), one Fe(1), and one Fe(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one La(1), one La(3), one La(7), and one La(8) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one La(2), one La(4), one La(5), and one La(6) atom.
La4FeSe6O crystallizes in the triclinic P1 space group. There are eight inequivalent La sites. In the first La site, La(1) is bonded in a distorted single-bond geometry to one Se(11), one Se(12), one Se(2), one Se(3), one Se(4), one Se(6), one Se(9), and one O(1) atom. The La(1)-Se(11) bond length is 3.35 Å. The La(1)-Se(12) bond length is 3.09 Å. The La(1)-Se(2) bond length is 3.06 Å. The La(1)-Se(3) bond length is 3.07 Å. The La(1)-Se(4) bond length is 3.07 Å. The La(1)-Se(6) bond length is 3.06 Å. The La(1)-Se(9) bond length is 3.33 Å. The La(1)-O(1) bond length is 2.42 Å. In the second La site, La(2) is bonded in a 1-coordinate geometry to one Se(1), one Se(10), one Se(11), one Se(2), one Se(4), one Se(6), one Se(7), one Se(9), and one O(2) atom. The La(2)-Se(1) bond length is 3.57 Å. The La(2)-Se(10) bond length is 2.98 Å. The La(2)-Se(11) bond length is 2.97 Å. The La(2)-Se(2) bond length is 3.59 Å. The La(2)-Se(4) bond length is 3.74 Å. The La(2)-Se(6) bond length is 3.59 Å. The La(2)-Se(7) bond length is 3.73 Å. The La(2)-Se(9) bond length is 2.98 Å. The La(2)-O(2) bond length is 2.39 Å. In the third La site, La(3) is bonded in a distorted single-bond geometry to one Se(1), one Se(10), one Se(11), one Se(2), one Se(3), one Se(7), one Se(8), and one O(1) atom. The La(3)-Se(1) bond length is 3.06 Å. The La(3)-Se(10) bond length is 3.31 Å. The La(3)-Se(11) bond length is 3.33 Å. The La(3)-Se(2) bond length is 3.06 Å. The La(3)-Se(3) bond length is 3.06 Å. The La(3)-Se(7) bond length is 3.08 Å. The La(3)-Se(8) bond length is 3.10 Å. The La(3)-O(1) bond length is 2.42 Å. In the fourth La site, La(4) is bonded in a distorted single-bond geometry to one Se(10), one Se(12), one Se(2), one Se(4), one Se(7), one Se(8), one Se(9), and one O(2) atom. The La(4)-Se(10) bond length is 3.06 Å. The La(4)-Se(12) bond length is 3.07 Å. The La(4)-Se(2) bond length is 3.09 Å. The La(4)-Se(4) bond length is 3.30 Å. The La(4)-Se(7) bond length is 3.34 Å. The La(4)-Se(8) bond length is 3.06 Å. The La(4)-Se(9) bond length is 3.06 Å. The La(4)-O(2) bond length is 2.42 Å. In the fifth La site, La(5) is bonded in a distorted single-bond geometry to one Se(10), one Se(11), one Se(12), one Se(3), one Se(5), one Se(6), one Se(7), and one O(2) atom. The La(5)-Se(10) bond length is 3.06 Å. The La(5)-Se(11) bond length is 3.06 Å. The La(5)-Se(12) bond length is 3.07 Å. The La(5)-Se(3) bond length is 3.31 Å. The La(5)-Se(5) bond length is 3.05 Å. The La(5)-Se(6) bond length is 3.11 Å. The La(5)-Se(7) bond length is 3.36 Å. The La(5)-O(2) bond length is 2.42 Å. In the sixth La site, La(6) is bonded in a distorted single-bond geometry to one Se(1), one Se(11), one Se(3), one Se(4), one Se(5), one Se(8), one Se(9), and one O(2) atom. The La(6)-Se(1) bond length is 3.10 Å. The La(6)-Se(11) bond length is 3.07 Å. The La(6)-Se(3) bond length is 3.33 Å. The La(6)-Se(4) bond length is 3.34 Å. The La(6)-Se(5) bond length is 3.05 Å. The La(6)-Se(8) bond length is 3.06 Å. The La(6)-Se(9) bond length is 3.07 Å. The La(6)-O(2) bond length is 2.42 Å. In the seventh La site, La(7) is bonded in a 1-coordinate geometry to one Se(11), one Se(12), one Se(3), one Se(4), one Se(5), one Se(7), one Se(8), one Se(9), and one O(1) atom. The La(7)-Se(11) bond length is 3.75 Å. The La(7)-Se(12) bond length is 3.55 Å. The La(7)-Se(3) bond length is 2.99 Å. The La(7)-Se(4) bond length is 2.98 Å. The La(7)-Se(5) bond length is 3.59 Å. The La(7)-Se(7) bond length is 2.98 Å. The La(7)-Se(8) bond length is 3.60 Å. The La(7)-Se(9) bond length is 3.74 Å. The La(7)-O(1) bond length is 2.39 Å. In the eighth La site, La(8) is bonded in a distorted single-bond geometry to one Se(1), one Se(10), one Se(4), one Se(5), one Se(6), one Se(7), one Se(9), and one O(1) atom. The La(8)-Se(1) bond length is 3.07 Å. The La(8)-Se(10) bond length is 3.31 Å. The La(8)-Se(4) bond length is 3.06 Å. The La(8)-Se(5) bond length is 3.11 Å. The La(8)-Se(6) bond length is 3.06 Å. The La(8)-Se(7) bond length is 3.07 Å. The La(8)-Se(9) bond length is 3.32 Å. The La(8)-O(1) bond length is 2.41 Å. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Se(1), one Se(12), one Se(2), one Se(5), one Se(6), and one Se(8) atom to form face-sharing FeSe6 octahedra. The Fe(1)-Se(1) bond length is 2.80 Å. The Fe(1)-Se(12) bond length is 2.68 Å. The Fe(1)-Se(2) bond length is 2.84 Å. The Fe(1)-Se(5) bond length is 2.74 Å. The Fe(1)-Se(6) bond length is 2.83 Å. The Fe(1)-Se(8) bond length is 2.68 Å. In the second Fe site, Fe(2) is bonded to one Se(1), one Se(12), one Se(2), one Se(5), one Se(6), and one Se(8) atom to form distorted face-sharing FeSe6 octahedra. The Fe(2)-Se(1) bond length is 2.69 Å. The Fe(2)-Se(12) bond length is 2.88 Å. The Fe(2)-Se(2) bond length is 2.68 Å. The Fe(2)-Se(5) bond length is 2.79 Å. The Fe(2)-Se(6) bond length is 2.70 Å. The Fe(2)-Se(8) bond length is 2.81 Å. There are twelve inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to one La(2), one La(3), one La(6), one La(8), one Fe(1), and one Fe(2) atom. In the second Se site, Se(2) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), one La(4), one Fe(1), and one Fe(2) atom. In the third Se site, Se(3) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(5), one La(6), and one La(7) atom. In the fourth Se site, Se(4) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(4), one La(6), one La(7), and one La(8) atom. In the fifth Se site, Se(5) is bonded in a 6-coordinate geometry to one La(5), one La(6), one La(7), one La(8), one Fe(1), and one Fe(2) atom. In the sixth Se site, Se(6) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(5), one La(8), one Fe(1), and one Fe(2) atom. In the seventh Se site, Se(7) is bonded in a 6-coordinate geometry to one La(2), one La(3), one La(4), one La(5), one La(7), and one La(8) atom. In the eighth Se site, Se(8) is bonded in a 6-coordinate geometry to one La(3), one La(4), one La(6), one La(7), one Fe(1), and one Fe(2) atom. In the ninth Se site, Se(9) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(4), one La(6), one La(7), and one La(8) atom. In the tenth Se site, Se(10) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one La(5), and one La(8) atom. In the eleventh Se site, Se(11) is bonded in a 6-coordinate geometry to one La(1), one La(2), one La(3), one La(5), one La(6), and one La(7) atom. In the twelfth Se site, Se(12) is bonded in a 6-coordinate geometry to one La(1), one La(4), one La(5), one La(7), one Fe(1), and one Fe(2) atom. There are two inequivalent O sites. In the first O site, O(1) is bonded in a tetrahedral geometry to one La(1), one La(3), one La(7), and one La(8) atom. In the second O site, O(2) is bonded in a tetrahedral geometry to one La(2), one La(4), one La(5), and one La(6) atom.