Fe7P6(HO6)4 crystallizes in the triclinic P-1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(6), one O(9), and two equivalent O(12) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(10), one O(3), one O(4), one O(6), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 68°. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), one O(7), one O(8), and two equivalent O(11) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 29-57°. In the second P site, P(2) is bonded to one O(11), one O(12), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and  a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 24-54°. In the third P site, P(3) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-59°. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(8) atom. In the second H site, H(2) is bonded in a linear geometry to one O(5) and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Fe(4), one P(2), and one H(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), one Fe(3), one P(3), and one H(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one P(3), and one H(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Fe(3) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(2) atom.
Fe7P6(HO6)4 crystallizes in the triclinic P-1 space group. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(3), one O(6), one O(9), and two equivalent O(12) atoms to form FeO6 octahedra that share corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The Fe(1)-O(1) bond length is 2.21 Å. The Fe(1)-O(3) bond length is 2.17 Å. The Fe(1)-O(6) bond length is 2.11 Å. The Fe(1)-O(9) bond length is 2.17 Å. There is one shorter (2.09 Å) and one longer (2.13 Å) Fe(1)-O(12) bond length. In the second Fe site, Fe(2) is bonded to one O(10), one O(3), one O(4), one O(6), and one O(8) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 68°. The Fe(2)-O(10) bond length is 2.04 Å. The Fe(2)-O(3) bond length is 2.13 Å. The Fe(2)-O(4) bond length is 2.05 Å. The Fe(2)-O(6) bond length is 2.18 Å. The Fe(2)-O(8) bond length is 2.24 Å. In the third Fe site, Fe(3) is bonded to one O(2), one O(4), one O(7), one O(8), and two equivalent O(11) atoms to form FeO6 octahedra that share  a cornercorner with one Fe(4)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. The Fe(3)-O(2) bond length is 2.01 Å. The Fe(3)-O(4) bond length is 2.19 Å. The Fe(3)-O(7) bond length is 2.19 Å. The Fe(3)-O(8) bond length is 2.31 Å. There is one shorter (2.10 Å) and one longer (2.21 Å) Fe(3)-O(11) bond length. In the fourth Fe site, Fe(4) is bonded to two equivalent O(10), two equivalent O(5), and two equivalent O(7) atoms to form FeO6 octahedra that share corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent P(1)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. Both Fe(4)-O(10) bond lengths are 2.30 Å. Both Fe(4)-O(5) bond lengths are 2.15 Å. Both Fe(4)-O(7) bond lengths are 2.23 Å. There are three inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), one O(2), and one O(3) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 29-57°. The P(1)-O(1) bond length is 1.62 Å. The P(1)-O(10) bond length is 1.56 Å. The P(1)-O(2) bond length is 1.50 Å. The P(1)-O(3) bond length is 1.55 Å. In the second P site, P(2) is bonded to one O(11), one O(12), one O(4), and one O(5) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra, and  a cornercorner with one Fe(2)O5 trigonal bipyramid. The corner-sharing octahedral tilt angles range from 24-54°. The P(2)-O(11) bond length is 1.55 Å. The P(2)-O(12) bond length is 1.56 Å. The P(2)-O(4) bond length is 1.56 Å. The P(2)-O(5) bond length is 1.57 Å. In the third P site, P(3) is bonded to one O(6), one O(7), one O(8), and one O(9) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 42-59°. The P(3)-O(6) bond length is 1.54 Å. The P(3)-O(7) bond length is 1.54 Å. The P(3)-O(8) bond length is 1.56 Å. The P(3)-O(9) bond length is 1.60 Å. There are two inequivalent H sites. In the first H site, H(1) is bonded in a distorted linear geometry to one O(1) and one O(8) atom. The H(1)-O(1) bond length is 1.01 Å. The H(1)-O(8) bond length is 1.64 Å. In the second H site, H(2) is bonded in a linear geometry to one O(5) and one O(9) atom. The H(2)-O(5) bond length is 1.43 Å. The H(2)-O(9) bond length is 1.06 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Fe(1), one P(1), and one H(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(3), and one P(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Fe(4), one P(2), and one H(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one P(3) atom. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Fe(3), one Fe(4), and one P(3) atom. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), one Fe(3), one P(3), and one H(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(1), one P(3), and one H(2) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Fe(2), one Fe(4), and one P(1) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to two equivalent Fe(3) and one P(2) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to two equivalent Fe(1) and one P(2) atom.