Materials Data on Be3As2H10(NO5)2 by Materials Project

Abstract

Be3As2NH6O10NH4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four ammonium molecules and one Be3As2NH6O10 framework. In the Be3As2NH6O10 framework, there are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.64–1.68 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra and corners with three AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.67 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two BeO4 tetrahedra and corners with two AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four BeO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four BeO4 tetrahedra. All As–O bond lengths are 1.72 Å. N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth 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 ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Be2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Be2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Be2+, one As5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one As5+ atom.