DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on SrH6C4O7 by Materials Project

Abstract

SrC4H6O7 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two SrC4H6O7 ribbons oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.98 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are three 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 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms.more » In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C+1.50+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-690824
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; SrH6C4O7; C-H-O-Sr
OSTI Identifier:
1284581
DOI:
https://doi.org/10.17188/1284581

Citation Formats

The Materials Project. Materials Data on SrH6C4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284581.
The Materials Project. Materials Data on SrH6C4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1284581
The Materials Project. 2020. "Materials Data on SrH6C4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1284581. https://www.osti.gov/servlets/purl/1284581. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1284581,
title = {Materials Data on SrH6C4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {SrC4H6O7 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of two SrC4H6O7 ribbons oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.98 Å. There are two inequivalent C+1.50+ sites. In the first C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. In the second C+1.50+ site, C+1.50+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are three 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 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Sr2+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C+1.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one C+1.50+ atom.},
doi = {10.17188/1284581},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}