BaFePHO5 crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent H(1), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share corners with four equivalent P(1)O4 tetrahedra. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O5 trigonal bipyramids. H(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one O(5) atom. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Fe(1), and one H(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the third O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the fifth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom.
BaFePHO5 crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 12-coordinate geometry to two equivalent H(1), two equivalent O(1), two equivalent O(2), two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms. There is one shorter (2.67 Å) and one longer (2.71 Å) Ba(1)-H(1) bond length. There is one shorter (2.71 Å) and one longer (3.37 Å) Ba(1)-O(1) bond length. There is one shorter (2.97 Å) and one longer (3.20 Å) Ba(1)-O(2) bond length. There is one shorter (2.77 Å) and one longer (2.88 Å) Ba(1)-O(3) bond length. There is one shorter (2.86 Å) and one longer (3.14 Å) Ba(1)-O(4) bond length. There is one shorter (2.84 Å) and one longer (2.86 Å) Ba(1)-O(5) bond length. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share corners with four equivalent P(1)O4 tetrahedra. The Fe(1)-O(1) bond length is 2.03 Å. The Fe(1)-O(2) bond length is 2.15 Å. The Fe(1)-O(3) bond length is 2.19 Å. The Fe(1)-O(4) bond length is 2.30 Å. The Fe(1)-O(5) bond length is 2.00 Å. P(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form PO4 tetrahedra that share corners with four equivalent Fe(1)O5 trigonal bipyramids. The P(1)-O(1) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.57 Å. The P(1)-O(3) bond length is 1.56 Å. The P(1)-O(4) bond length is 1.55 Å. H(1) is bonded in a single-bond geometry to two equivalent Ba(1) and one O(5) atom. The H(1)-O(5) bond length is 0.98 Å. There are five inequivalent O sites. In the first O site, O(5) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Fe(1), and one H(1) atom. In the second O site, O(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the third O site, O(2) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the fourth O site, O(3) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom. In the fifth O site, O(4) is bonded in a 1-coordinate geometry to two equivalent Ba(1), one Fe(1), and one P(1) atom.