DOI: 10.17188/1287605
title: Materials Data on BaZn3P4(H7O9)2 by Materials Project

description: BaZn3P4(H7O9)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent PHO3 tetrahedra, edges with two equivalent BaO12 cuboctahedra, and faces with two equivalent ZnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.08 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent PHO3 tetrahedra and faces with two equivalent BaO12 cuboctahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.11 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PHO3 tetrahedra. There is three shorter (1.97 Å) and one longer (1.98 Å) Zn–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one H+0.57+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with two equivalent BaO12 cuboctahedra, corners with two equivalent ZnO6 octahedra, and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. 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. In the second P5+ site, P5+ is bonded to one H+0.57+ and three O2- atoms to form distorted PHO3 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. The P–H bond length is 1.41 Å. All P–O bond lengths are 1.54 Å. There are seven inequivalent H+0.57+ sites. In the first H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one P5+ atom. In the second H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one P5+ atom. In the third H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H+0.57+ site, H+0.57+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Zn2+, and one H+0.57+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H+0.57+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H+0.57+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom.