U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca4AlSiH24SO16F13 by Materials Project
Abstract
Ca4AlSiH24O12F13SO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four sulfuric acid molecules and one Ca4AlSiH24O12F13 framework. In the Ca4AlSiH24O12F13 framework, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.44 Å. There are a spread of Ca–F bond distances ranging from 2.27–2.44 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.44 Å. There are a spread of Ca–F bond distances ranging from 2.29–2.51 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.82 Å) and four longer (1.83 Å) Al–F bond length. Si4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.71 Å) and four longer (1.72 Å) Si–F bond length. 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 0.98 Å. In themore »
- Publication Date:
- Other Number(s):
- mp-1228916
- 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; Al-Ca-F-H-O-S-Si; Ca4AlSiH24SO16F13; crystal structure
- OSTI Identifier:
- 1700779
- DOI:
- https://doi.org/10.17188/1700779
Citation Formats
Materials Data on Ca4AlSiH24SO16F13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1700779.
Materials Data on Ca4AlSiH24SO16F13 by Materials Project. United States. doi:https://doi.org/10.17188/1700779
2020.
"Materials Data on Ca4AlSiH24SO16F13 by Materials Project". United States. doi:https://doi.org/10.17188/1700779. https://www.osti.gov/servlets/purl/1700779. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1700779,
title = {Materials Data on Ca4AlSiH24SO16F13 by Materials Project},
abstractNote = {Ca4AlSiH24O12F13SO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four sulfuric acid molecules and one Ca4AlSiH24O12F13 framework. In the Ca4AlSiH24O12F13 framework, there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.44 Å. There are a spread of Ca–F bond distances ranging from 2.27–2.44 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to three O2- and four F1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.44 Å. There are a spread of Ca–F bond distances ranging from 2.29–2.51 Å. Al3+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.82 Å) and four longer (1.83 Å) Al–F bond length. Si4+ is bonded in an octahedral geometry to six F1- atoms. There is two shorter (1.71 Å) and four longer (1.72 Å) Si–F bond length. 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 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 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 0.97 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 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth 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 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 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a tetrahedral geometry to four Ca2+ atoms. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Si4+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Al3+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Si4+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Al3+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one Si4+ atom. In the seventh F1- site, F1- is bonded in a bent 120 degrees geometry to one Ca2+ and one Al3+ atom.},
doi = {10.17188/1700779},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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