Materials Data on Er2H16S3O20 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1296748· OSTI ID:1296748

Er2H16S3O20 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Er2H16S3O20 sheets oriented in the (-1, 0, 1) direction. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.48 Å. There are eight 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 0.99 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 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. 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. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.48 Å) and one longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Er3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Er3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Er3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Er3+ 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: 1296748
• Report Number(s): mp-766250
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Er-H-O-S
Er2H16S3O20
crystal structure