Materials Data on Na4CrH8SO7 by Materials Project

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

DOI:https://doi.org/10.17188/1303078· OSTI ID:1303078

Na4CrH8SO7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four H1+, one S2-, and five O2- atoms. There are a spread of Na–H bond distances ranging from 2.50–2.66 Å. The Na–S bond length is 3.00 Å. There are a spread of Na–O bond distances ranging from 2.31–2.57 Å. In the second Na1+ site, Na1+ is bonded in a 10-coordinate geometry to four H1+ and six O2- atoms. There are a spread of Na–H bond distances ranging from 2.56–2.64 Å. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one S2- and four O2- atoms. The Na–S bond length is 3.14 Å. There are a spread of Na–O bond distances ranging from 2.30–2.41 Å. In the fourth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to four H1+ and six O2- atoms. There are a spread of Na–H bond distances ranging from 2.43–2.67 Å. There are a spread of Na–O bond distances ranging from 2.31–2.49 Å. Cr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.08 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to three Na1+ and one O2- atom. The H–O bond length is 0.98 Å. 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 two Na1+ and 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 Na1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and 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 two Na1+ and 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 three Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a 3-coordinate geometry to two Na1+ and one S2- atom. The S–S bond length is 2.14 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Cr4+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cr4+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cr4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cr4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cr4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Cr4+, and one H1+ atom.

• 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: 1303078
• Report Number(s): mp-775341
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-H-Na-O-S
Na4CrH8SO7
crystal structure