DOI: 10.17188/1717304
title: Materials Data on Ba2H14C12S4N4O15 by Materials Project

description: Ba2C12N4H14S4O15 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ba2C12N4H14S4O15 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 11-coordinate geometry to one N3-, one H1+, and nine O2- atoms. The Ba–N bond length is 3.25 Å. The Ba–H bond length is 3.06 Å. There are a spread of Ba–O bond distances ranging from 2.75–3.26 Å. There are six inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.32 Å. The C–S bond length is 1.74 Å. In the second C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.36 Å. The C–S bond length is 1.72 Å. In the third C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the fourth C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.33 Å. The C–S bond length is 1.74 Å. In the fifth C+2.67+ site, C+2.67+ is bonded in a distorted single-bond geometry to one N3- and one S2- atom. The C–N bond length is 1.36 Å. The C–S bond length is 1.73 Å. In the sixth C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a water-like geometry to one Ba2+ and two C+2.67+ atoms. In the second N3- site, N3- is bonded in a water-like geometry to two C+2.67+ atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. In the second 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 third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Ba2+ and two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. 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. In the seventh 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 S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two C+2.67+ atoms. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two C+2.67+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one C+2.67+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one C+2.67+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C+2.67+ atom.