U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on SrH6(CO3)2 by Materials Project
Abstract
SrH4(CO3)2H2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four hydrogen molecules and one SrH4(CO3)2 framework. In the SrH4(CO3)2 framework, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.74 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a tetrahedral geometry to two H1+ and two O2- atoms. Both C–H bond lengths are 1.11 Å. There is one shorter (1.36 Å) and one longer (1.49 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.35 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+more »
- Publication Date:
- Other Number(s):
- mp-1179412
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Product Type:
- Dataset
- 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)
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; SrH6(CO3)2; C-H-O-Sr
- OSTI Identifier:
- 1707435
- DOI:
- https://doi.org/10.17188/1707435
Citation Formats
The Materials Project. Materials Data on SrH6(CO3)2 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1707435.
The Materials Project. Materials Data on SrH6(CO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1707435
The Materials Project. 2019.
"Materials Data on SrH6(CO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1707435. https://www.osti.gov/servlets/purl/1707435. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1707435,
title = {Materials Data on SrH6(CO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrH4(CO3)2H2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four hydrogen molecules and one SrH4(CO3)2 framework. In the SrH4(CO3)2 framework, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.74 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a tetrahedral geometry to two H1+ and two O2- atoms. Both C–H bond lengths are 1.11 Å. There is one shorter (1.36 Å) and one longer (1.49 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.35 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one C2+, and one O2- atom. The O–O bond length is 1.47 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one C2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one C2+ and one H1+ atom.},
doi = {10.17188/1707435},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}