DOI: 10.17188/1687423
title: Materials Data on Be3As3H9C5NO13 by Materials Project

description: Be3C2As3NH6O13(CH)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of twenty-four methane molecules and one Be3C2As3NH6O13 framework. In the Be3C2As3NH6O13 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 corners with three AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.67 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four AsO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.64 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to one N3- and one H1+ atom. The C–N bond length is 1.35 Å. The C–H bond length is 1.09 Å. There are three inequivalent As2- sites. In the first As2- site, As2- 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 1.70–1.72 Å. In the second As2- site, As2- is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three BeO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. In the third As2- site, As2- 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 1.70–1.73 Å. N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.06 Å. There are six 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one O2- atom. The H–O bond length is 1.68 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+, one As2-, and one H1+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one As2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one As2- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one As2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one As2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one As2- and one H1+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one As2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Be2+ and one As2- atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Be2+ and one As2- atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one As2- atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+, one As2-, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Be2+ and one As2- atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Be2+ and two H1+ atoms.