Materials Data on H7NO6 by Materials Project

Abstract

NH7O6 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of two NH7O6 ribbons oriented in the (0, 0, 1) direction. there are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second 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 third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 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 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.62 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.14 Å) and one longer (1.30 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eleventh 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 twelfth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the thirteenth 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 fourteenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. The O–H bond length is 1.62 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to three H1+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. There are a spread of O–H bond distances ranging from 1.01–1.14 Å. In the eleventh O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. There are one shorter (0.97 Å) and one longer (1.02 Å) O–H bond lengths.