U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on H6I3NO9 by Materials Project
Abstract
NH4H2(IO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two ammonium molecules and one H2(O3I)3 framework. In the H2(O3I)3 framework, there are four 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 (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I3+ atoms. There are one shorter (1.86 Å) and one longer (2.52 Å) O–I bond lengths. In the second O2- site, O2- is bonded in amore »
- Publication Date:
- Other Number(s):
- mp-1224601
- 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; H-I-N-O; H6I3NO9; crystal structure
- OSTI Identifier:
- 1699784
- DOI:
- https://doi.org/10.17188/1699784
Citation Formats
Materials Data on H6I3NO9 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1699784.
Materials Data on H6I3NO9 by Materials Project. United States. doi:https://doi.org/10.17188/1699784
2019.
"Materials Data on H6I3NO9 by Materials Project". United States. doi:https://doi.org/10.17188/1699784. https://www.osti.gov/servlets/purl/1699784. Pub date:Sat Jan 12 23:00:00 EST 2019
@article{osti_1699784,
title = {Materials Data on H6I3NO9 by Materials Project},
abstractNote = {NH4H2(IO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two ammonium molecules and one H2(O3I)3 framework. In the H2(O3I)3 framework, there are four 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 (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.52 Å) H–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two I3+ atoms. There are one shorter (1.86 Å) and one longer (2.52 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.82 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one I3+ atom. The O–I bond length is 1.83 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one H1+ and one I3+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one I3+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I3+ atom. The O–I bond length is 1.94 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I3+ atom. The O–I bond length is 1.92 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I3+ atom. The O–I bond length is 1.91 Å. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.85 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two I3+ atoms. There are one shorter (1.88 Å) and one longer (2.61 Å) O–I bond lengths. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one I3+ atom. The O–I bond length is 1.82 Å. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one I3+ atom. The O–I bond length is 1.81 Å. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one I3+ atom. The O–I bond length is 1.83 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one I3+ atom. The O–I bond length is 1.84 Å. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I3+ atom. The O–I bond length is 1.93 Å. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one I3+ atom. The O–I bond length is 1.84 Å. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two I3+ atoms. There are one shorter (1.82 Å) and one longer (2.55 Å) O–I bond lengths. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two I3+ atoms. There are one shorter (1.83 Å) and one longer (2.49 Å) O–I bond lengths. There are six inequivalent I3+ sites. In the first I3+ site, I3+ is bonded in a 6-coordinate geometry to four O2- atoms. In the second I3+ site, I3+ is bonded in a distorted octahedral geometry to six O2- atoms. In the third I3+ site, I3+ is bonded in a 3-coordinate geometry to three O2- atoms. In the fourth I3+ site, I3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the fifth I3+ site, I3+ is bonded in a 5-coordinate geometry to three O2- atoms. In the sixth I3+ site, I3+ is bonded in a 3-coordinate geometry to three O2- atoms.},
doi = {10.17188/1699784},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}
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