CaFe2O4 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one O(1), one O(2), one O(3), and one O(4) atom. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing FeO6 octahedra. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted edge-sharing FeO6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Fe(2), one Fe(3), and one Fe(4) atom.
CaFe2O4 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a 6-coordinate geometry to one Fe(1), one Fe(2), one O(1), one O(2), one O(3), and one O(4) atom. The Ca(1)-Fe(1) bond length is 1.96 Å. The Ca(1)-Fe(2) bond length is 1.88 Å. The Ca(1)-O(1) bond length is 2.24 Å. The Ca(1)-O(2) bond length is 2.47 Å. The Ca(1)-O(3) bond length is 2.26 Å. The Ca(1)-O(4) bond length is 1.85 Å. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. Both Fe(1)-O(1) bond lengths are 2.17 Å. Both Fe(1)-O(2) bond lengths are 2.56 Å. Both Fe(1)-O(3) bond lengths are 2.51 Å. In the second Fe site, Fe(2) is bonded in a 8-coordinate geometry to two equivalent Ca(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Both Fe(2)-O(2) bond lengths are 2.57 Å. Both Fe(2)-O(3) bond lengths are 2.52 Å. Both Fe(2)-O(4) bond lengths are 2.01 Å. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form distorted edge-sharing FeO6 octahedra. Both Fe(3)-O(1) bond lengths are 1.60 Å. Both Fe(3)-O(3) bond lengths are 2.01 Å. Both Fe(3)-O(4) bond lengths are 2.22 Å. In the fourth Fe site, Fe(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form distorted edge-sharing FeO6 octahedra. Both Fe(4)-O(1) bond lengths are 2.54 Å. Both Fe(4)-O(2) bond lengths are 2.14 Å. Both Fe(4)-O(4) bond lengths are 2.14 Å. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(1), one Fe(3), and one Fe(4) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(1), one Fe(2), and one Fe(4) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Ca(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Ca(1), one Fe(2), one Fe(3), and one Fe(4) atom.