Materials Data on MnHg2C6(SN)6 by Materials Project

Abstract

MnHg2C6(NS)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted trigonal bipyramidal geometry to five N3- atoms. There are a spread of Mn–N bond distances ranging from 2.04–2.17 Å. In the second Mn2+ site, Mn2+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Mn–N bond distances ranging from 1.93–1.96 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent N3- and three S2- atoms to form distorted HgS3N2 square pyramids that share a cornercorner with one HgS4 trigonal pyramid and an edgeedge with one HgS3N2 square pyramid. There are one shorter (2.55 Å) and one longer (2.98 Å) Hg–N bond lengths. There are a spread of Hg–S bond distances ranging from 2.48–3.00 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted tetrahedral geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.50–2.78 Å. In the third Hg2+ site, Hg2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Hg–S bond distances ranging from 2.48–3.36 Å. In the fourth Hg2+ site, Hg2+ is bonded to four S2- atoms to form distorted corner-sharing HgS4 trigonal pyramids. There are a spread of Hg–S bond distances ranging from 2.57–2.81 Å. There are twelve inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.65 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the sixth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.62 Å. In the seventh C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the eighth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the ninth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the tenth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. In the eleventh C4+ site, C4+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the twelfth C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to one Mn2+ and one C4+ atom. In the third N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Hg2+ and one C4+ atom. In the seventh N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the eighth N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the ninth N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the tenth N3- site, N3- is bonded in a bent 150 degrees geometry to one Mn2+ and one C4+ atom. In the eleventh N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. In the twelfth N3- site, N3- is bonded in a linear geometry to one Mn2+ and one C4+ atom. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Hg2+ and one C4+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the fifth S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the sixth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one C4+ atom. In the seventh S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and one C4+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Hg2+ and one C4+ atom. In the eleventh S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the twelfth S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom.