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Title: Materials Data on SrH6(CO3)2 by Materials Project

Abstract

SrH6(CO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Sr–H bond length is 2.76 Å. There are a spread of Sr–O bond distances ranging from 2.41–2.88 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 (1.51 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 1.24–1.34 Å. There are six 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 (1.05 Å) and one longer (1.54 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 amore » single-bond geometry to one H1+ atom. The H–H bond length is 0.76 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Sr2+ and one H1+ atom. In the sixth 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 1-coordinate geometry to two equivalent Sr2+ and one C2+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Sr2+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one C2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+, one C2+, and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-655027
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:
1281295
DOI:
https://doi.org/10.17188/1281295

Citation Formats

The Materials Project. Materials Data on SrH6(CO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281295.
The Materials Project. Materials Data on SrH6(CO3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1281295
The Materials Project. 2020. "Materials Data on SrH6(CO3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1281295. https://www.osti.gov/servlets/purl/1281295. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1281295,
title = {Materials Data on SrH6(CO3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {SrH6(CO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Sr–H bond length is 2.76 Å. There are a spread of Sr–O bond distances ranging from 2.41–2.88 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 (1.51 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 1.24–1.34 Å. There are six 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 (1.05 Å) and one longer (1.54 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 H1+ atom. The H–H bond length is 0.76 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Sr2+ and one H1+ atom. In the sixth 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 1-coordinate geometry to two equivalent Sr2+ and one C2+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Sr2+ and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one C2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+, one C2+, and one H1+ atom.},
doi = {10.17188/1281295},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}