Materials Data on ZnB3H3O7 by Materials Project

Abstract

ZnB3H3O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four BO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.36 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent ZnO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+, one B3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one B3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one B3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two B3+ atoms.