Materials Data on AgH12C6N5O3 by Materials Project

Abstract

AgC6N5H12O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two AgC6N5H12O3 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded to three N3- and two O2- atoms to form distorted AgN3O2 trigonal bipyramids that share corners with nine CH2N2 tetrahedra. There are a spread of Ag–N bond distances ranging from 2.41–2.50 Å. There are one shorter (2.62 Å) and one longer (2.67 Å) Ag–O bond lengths. There are six inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share corners with four CH2N2 tetrahedra and corners with two equivalent AgN3O2 trigonal bipyramids. Both C–N bond lengths are 1.49 Å. Both C–H bond lengths are 1.10 Å. In the second C+1.33+ site, C+1.33+ is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share corners with four CH2N2 tetrahedra and a cornercorner with one AgN3O2 trigonal bipyramid. There is one shorter (1.47 Å) and one longer (1.50 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. In the third C+1.33+ site, C+1.33+ is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share corners with four CH2N2 tetrahedra and a cornercorner with one AgN3O2 trigonal bipyramid. There is one shorter (1.47 Å) and one longer (1.49 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. In the fourth C+1.33+ site, C+1.33+ is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share corners with four CH2N2 tetrahedra and corners with two equivalent AgN3O2 trigonal bipyramids. Both C–N bond lengths are 1.48 Å. Both C–H bond lengths are 1.10 Å. In the fifth C+1.33+ site, C+1.33+ is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share corners with four CH2N2 tetrahedra and corners with two equivalent AgN3O2 trigonal bipyramids. Both C–N bond lengths are 1.48 Å. Both C–H bond lengths are 1.10 Å. In the sixth C+1.33+ site, C+1.33+ is bonded to two N3- and two H1+ atoms to form CH2N2 tetrahedra that share corners with four CH2N2 tetrahedra and a cornercorner with one AgN3O2 trigonal bipyramid. There is one shorter (1.47 Å) and one longer (1.49 Å) C–N bond length. Both C–H bond lengths are 1.10 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded to one Ag1+ and three C+1.33+ atoms to form distorted corner-sharing NAgC3 tetrahedra. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to three C+1.33+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.28 Å. In the fourth N3- site, N3- is bonded to one Ag1+ and three C+1.33+ atoms to form distorted corner-sharing NAgC3 tetrahedra. In the fifth N3- site, N3- is bonded to one Ag1+ and three C+1.33+ atoms to form distorted corner-sharing NAgC3 tetrahedra. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N3- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N3- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N3- atom.