BaFeO4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms. Fe(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Fe(1) atom.
BaFeO4 crystallizes in the orthorhombic Pnma space group. Ba(1) is bonded in a 12-coordinate geometry to three equivalent O(1), three equivalent O(2), and six equivalent O(3) atoms. There is one shorter (2.76 Å) and two longer (3.41 Å) Ba(1)-O(1) bond lengths. There is one shorter (2.83 Å) and two longer (3.15 Å) Ba(1)-O(2) bond lengths. There are a spread of Ba(1)-O(3) bond distances ranging from 2.86-2.98 Å. Fe(1) is bonded in a tetrahedral geometry to one O(1), one O(2), and two equivalent O(3) atoms. The Fe(1)-O(1) bond length is 1.64 Å. The Fe(1)-O(2) bond length is 1.66 Å. Both Fe(1)-O(3) bond lengths are 1.67 Å. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Fe(1) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Fe(1) atom.