Materials Data on CaC2(SN)2 by Materials Project
Ca(NCS)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to four equivalent N3- and four equivalent S2- atoms. All Ca–N bond lengths are 2.54 Å. There are two shorter (3.08 Å) and two longer (3.26 Å) Ca–S bond lengths. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. N3- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one C4+ atom. S2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom.
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