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Title: Materials Data on SrH3C3O7 by Materials Project

Abstract

SrC3H3O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.03 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. 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 linearmore » geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one C3+, and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one C3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+, one C3+, and one H1+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-736390
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; SrH3C3O7; C-H-O-Sr
OSTI Identifier:
1287859
DOI:
10.17188/1287859

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on SrH3C3O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287859.
Persson, Kristin, & Project, Materials. Materials Data on SrH3C3O7 by Materials Project. United States. doi:10.17188/1287859.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on SrH3C3O7 by Materials Project". United States. doi:10.17188/1287859. https://www.osti.gov/servlets/purl/1287859. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1287859,
title = {Materials Data on SrH3C3O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {SrC3H3O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.03 Å. There are three inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.32 Å) C–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. 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 linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one C3+, and one H1+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one C3+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+, one C3+, and one H1+ atom.},
doi = {10.17188/1287859},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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