Materials Data on CrSiH8(O2F3)2 by Materials Project
Abstract
CrSiH8(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CrSiH8(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Cr2+ is bonded to four O2- and two equivalent F1- atoms to form CrO4F2 octahedra that share corners with two equivalent SiF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.06 Å) and two longer (2.09 Å) Cr–O bond lengths. Both Cr–F bond lengths are 2.45 Å. Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with two equivalent CrO4F2 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Si–F bond distances ranging from 1.70–1.74 Å. There are four 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 0.99 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-bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1196749
- 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; CrSiH8(O2F3)2; Cr-F-H-O-Si
- OSTI Identifier:
- 1724879
- DOI:
- https://doi.org/10.17188/1724879
Citation Formats
The Materials Project. Materials Data on CrSiH8(O2F3)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1724879.
The Materials Project. Materials Data on CrSiH8(O2F3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1724879
The Materials Project. 2020.
"Materials Data on CrSiH8(O2F3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1724879. https://www.osti.gov/servlets/purl/1724879. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1724879,
title = {Materials Data on CrSiH8(O2F3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CrSiH8(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CrSiH8(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Cr2+ is bonded to four O2- and two equivalent F1- atoms to form CrO4F2 octahedra that share corners with two equivalent SiF6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.06 Å) and two longer (2.09 Å) Cr–O bond lengths. Both Cr–F bond lengths are 2.45 Å. Si4+ is bonded to six F1- atoms to form SiF6 octahedra that share corners with two equivalent CrO4F2 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Si–F bond distances ranging from 1.70–1.74 Å. There are four 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 0.99 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr2+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cr2+ and one Si4+ atom.},
doi = {10.17188/1724879},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}