Materials Data on Ba3As2H14S8O7 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1287508· OSTI ID:1287508

Ba3As2H12(S4O3)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one Ba3As2H12(S4O3)2 framework. In the Ba3As2H12(S4O3)2 framework, there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to two S2- and three O2- atoms. There are one shorter (3.35 Å) and one longer (3.43 Å) Ba–S bond lengths. There are a spread of Ba–O bond distances ranging from 2.88–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to four S2- and four O2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.48 Å. There are a spread of Ba–O bond distances ranging from 2.79–2.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.89 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.19 Å) and two longer (2.20 Å) As–S bond lengths. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are three shorter (2.19 Å) and one longer (2.21 Å) As–S bond lengths. There are twelve 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 tenth 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 eleventh 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 twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted single-bond geometry to one As5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one Ba2+ and one As5+ atom. In the third S2- site, S2- is bonded in a single-bond geometry to one As5+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to one Ba2+ and one As5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Ba2+ and one As5+ atom. In the sixth S2- site, S2- is bonded in a distorted single-bond geometry to one As5+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two Ba2+ and one As5+ atom. In the eighth S2- site, S2- is bonded in a distorted single-bond geometry to one As5+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to two Ba2+ and two H1+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1287508
• Report Number(s): mp-722774
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Ba-H-O-S
Ba3As2H14S8O7
crystal structure