Materials Data on CaHgC4S4N4O3 by Materials Project

Abstract

CaHgC4N4S4O3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CaHgC4N4S4O3 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 6-coordinate geometry to four N+1.50- and two equivalent O2- atoms. There are a spread of Ca–N bond distances ranging from 2.38–2.56 Å. There are one shorter (2.37 Å) and one longer (2.42 Å) Ca–O bond lengths. Hg2+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Hg–S bond distances ranging from 2.58–2.65 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- 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 linear geometry to one N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.64 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one N+1.50- 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 N+1.50- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are four inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the second N+1.50- site, N+1.50- is bonded in a distorted linear geometry to one Ca2+ and one C4+ atom. In the third N+1.50- site, N+1.50- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the fourth N+1.50- site, N+1.50- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Hg2+, one C4+, and one O2- atom. The S–O bond length is 3.49 Å. In the third S2- site, S2- is bonded in a water-like geometry to one Hg2+ and one C4+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The O–O bond length is 1.24 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one O2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ca2+ atoms.