U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca5Si2HO9F by Materials Project
Abstract
Ca5Si2HO9F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one H1+, six O2-, and one F1- atom. The Ca–H bond length is 2.55 Å. There are a spread of Ca–O bond distances ranging from 2.24–2.69 Å. The Ca–F bond length is 2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.78 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.28–2.92 Å. The Ca–F bond length is 2.30 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.10–2.72 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one H1+, six O2-, and one F1- atom. The Ca–H bond length is 2.32 Å. There are a spread of Ca–O bond distances ranging from 2.27–2.81 Å. Themore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-695314
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ca5Si2HO9F; Ca-F-H-O-Si
- OSTI Identifier:
- 1284821
- DOI:
- https://doi.org/10.17188/1284821
Citation Formats
The Materials Project. Materials Data on Ca5Si2HO9F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1284821.
The Materials Project. Materials Data on Ca5Si2HO9F by Materials Project. United States. doi:https://doi.org/10.17188/1284821
The Materials Project. 2020.
"Materials Data on Ca5Si2HO9F by Materials Project". United States. doi:https://doi.org/10.17188/1284821. https://www.osti.gov/servlets/purl/1284821. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1284821,
title = {Materials Data on Ca5Si2HO9F by Materials Project},
author = {The Materials Project},
abstractNote = {Ca5Si2HO9F crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one H1+, six O2-, and one F1- atom. The Ca–H bond length is 2.55 Å. There are a spread of Ca–O bond distances ranging from 2.24–2.69 Å. The Ca–F bond length is 2.38 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.78 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.28–2.92 Å. The Ca–F bond length is 2.30 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.10–2.72 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one H1+, six O2-, and one F1- atom. The Ca–H bond length is 2.32 Å. There are a spread of Ca–O bond distances ranging from 2.27–2.81 Å. The Ca–F bond length is 2.41 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.81 Å. In the second Si4+ site, Si4+ is bonded in a trigonal bipyramidal geometry to one H1+ and four O2- atoms. The Si–H bond length is 1.54 Å. There are a spread of Si–O bond distances ranging from 1.67–1.84 Å. H1+ is bonded in a 1-coordinate geometry to two Ca2+ and one Si4+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one O2- atom. The O–O bond length is 1.50 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one O2- atom. The O–O bond length is 1.50 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Ca2+ and one O2- atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one O2- atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. F1- is bonded in a distorted trigonal planar geometry to three Ca2+ atoms.},
doi = {10.17188/1284821},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}