Materials Data on MnH12C4(N9O2)2 by Materials Project

Abstract

MnC4H12(N9O2)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two MnC4H12(N9O2)2 sheets oriented in the (1, 0, 0) direction. Mn2+ is bonded in an octahedral geometry to four N+1.22- and two equivalent O2- atoms. There are two shorter (2.21 Å) and two longer (2.29 Å) Mn–N bond lengths. Both Mn–O bond lengths are 2.26 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There are a spread of C–N bond distances ranging from 1.34–1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There is two shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. There are nine inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one Mn2+, one C4+, and one N+1.22- atom. The N–N bond length is 1.36 Å. In the second N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one Mn2+, one C4+, and one N+1.22- atom. The N–N bond length is 1.35 Å. In the third N+1.22- site, N+1.22- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the fourth N+1.22- site, N+1.22- is bonded in a water-like geometry to two N+1.22- atoms. The N–N bond length is 1.29 Å. In the fifth N+1.22- site, N+1.22- is bonded in a 3-coordinate geometry to one C4+, one N+1.22-, and one H1+ atom. The N–N bond length is 1.35 Å. The N–H bond length is 1.07 Å. In the sixth N+1.22- site, N+1.22- is bonded in a distorted trigonal planar geometry to two N+1.22- and one H1+ atom. There is one shorter (1.31 Å) and one longer (1.35 Å) N–N bond length. The N–H bond length is 1.69 Å. In the seventh N+1.22- site, N+1.22- is bonded in a distorted single-bond geometry to one C4+ and one N+1.22- atom. In the eighth N+1.22- site, N+1.22- is bonded in a water-like geometry to two N+1.22- atoms. In the ninth N+1.22- site, N+1.22- is bonded in a water-like geometry to two N+1.22- atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one N+1.22- and one O2- atom. The H–O bond length is 1.68 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two N+1.22- atoms. 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 O2- atom. The H–O bond length is 0.98 Å. 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 two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.