Materials Data on Zn3P2H7O12 by Materials Project

Abstract

Zn3P2H7O12 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–2.03 Å. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.03 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.20 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Zn and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the third O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zn and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Zn and one P atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one H atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Zn and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms.