U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on FeH10S2NO11 by Materials Project
Abstract
FeH6S2O11NH4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and one FeH6S2O11 sheet oriented in the (0, 0, 1) direction. In the FeH6S2O11 sheet, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. There are six 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 (1.00 Å) and one longer (1.66 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 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.more »
- Publication Date:
- Other Number(s):
- mp-1205475
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Fe-H-N-O-S; FeH10S2NO11; crystal structure
- OSTI Identifier:
- 1752986
- DOI:
- https://doi.org/10.17188/1752986
Citation Formats
Materials Data on FeH10S2NO11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1752986.
Materials Data on FeH10S2NO11 by Materials Project. United States. doi:https://doi.org/10.17188/1752986
2020.
"Materials Data on FeH10S2NO11 by Materials Project". United States. doi:https://doi.org/10.17188/1752986. https://www.osti.gov/servlets/purl/1752986. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1752986,
title = {Materials Data on FeH10S2NO11 by Materials Project},
abstractNote = {FeH6S2O11NH4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four ammonium molecules and one FeH6S2O11 sheet oriented in the (0, 0, 1) direction. In the FeH6S2O11 sheet, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. There are six 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 (1.00 Å) and one longer (1.66 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 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 0.99 Å. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–43°. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the second S2+ site, S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two H1+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe3+ and two H1+ atoms.},
doi = {10.17188/1752986},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}