DOI: 10.17188/1732086
title: Materials Data on Mn3H18C8(N6O)6 by Materials Project

description: Mn3C8H18(N6O)6 crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of two Mn3C8H18(N6O)6 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded in a 4-coordinate geometry to two equivalent N+1.50- and two equivalent O2- atoms. Both Mn–N bond lengths are 2.31 Å. Both Mn–O bond lengths are 2.08 Å. In the second Mn+5.33+ site, Mn+5.33+ is bonded in an octahedral geometry to four equivalent N+1.50- and two equivalent O2- atoms. All Mn–N bond lengths are 2.33 Å. Both Mn–O bond lengths are 2.19 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.50- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.50- atoms. There is one shorter (1.34 Å) and two longer (1.35 Å) C–N bond length. There are nine inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted single-bond geometry to one C4+ and one N+1.50- atom. The N–N bond length is 1.35 Å. In the second N+1.50- site, N+1.50- is bonded in a trigonal planar geometry to one Mn+5.33+ and two N+1.50- atoms. There is one shorter (1.33 Å) and one longer (1.34 Å) N–N bond length. In the third N+1.50- site, N+1.50- is bonded in a water-like geometry to two N+1.50- atoms. There is one shorter (1.29 Å) and one longer (1.37 Å) N–N bond length. In the fourth N+1.50- site, N+1.50- is bonded in a water-like geometry to two N+1.50- atoms. In the fifth N+1.50- site, N+1.50- is bonded in a distorted water-like geometry to one C4+ and one N+1.50- atom. In the sixth N+1.50- site, N+1.50- is bonded in a water-like geometry to two N+1.50- atoms. The N–N bond length is 1.38 Å. In the seventh N+1.50- site, N+1.50- is bonded in a 2-coordinate geometry to one C4+, one N+1.50-, and one H1+ atom. The N–H bond length is 1.01 Å. In the eighth N+1.50- site, N+1.50- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the ninth N+1.50- site, N+1.50- is bonded in a 3-coordinate geometry to one Mn+5.33+, one C4+, and one N+1.50- atom. 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 0.97 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 single-bond geometry to one N+1.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn+5.33+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+5.33+ and one H1+ atom.