Materials Data on KFeP4(HO3)4 by Materials Project
KFeP4(HO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two KFeP4(HO3)4 sheets oriented in the (0, 0, 1) direction. K1+ is bonded to twelve O2- atoms to form distorted KO12 cuboctahedra that share edges with two equivalent KO12 cuboctahedra, edges with six PHO3 tetrahedra, and faces with two equivalent FeO6 octahedra. There are a spread of K–O bond distances ranging from 2.92–3.36 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PHO3 tetrahedra and faces with two equivalent KO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent FeO6 octahedra and edges with two equivalent KO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 33–39°. The P–H bond length is 1.40 Å. There is one shorter (1.52 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to one H and three O2- atoms to form distorted PHO3 tetrahedra that share a cornercorner with one FeO6 octahedra and an edgeedge with one KO12 cuboctahedra. The corner-sharing octahedral tilt angles are 33°. The P–H bond length is 1.41 Å. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one P5+ atom. In the second H site, H is bonded in a single-bond geometry to one P5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one P5+ atom.