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Title: Materials Data on Ca4H16C8O25 by Materials Project

Abstract

(CaH4(CO3)2)8O2 crystallizes in the tetragonal I4 space group. The structure is three-dimensional and consists of two water molecules and one CaH4(CO3)2 framework. In the CaH4(CO3)2 framework, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.53 Å. There are two inequivalent C+3.25+ sites. In the first C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond lengthmore » is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C+3.25+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C+3.25+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C+3.25+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C+3.25+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.« less

Publication Date:
Other Number(s):
mp-1227890
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; Ca4H16C8O25; C-Ca-H-O
OSTI Identifier:
1664020
DOI:
https://doi.org/10.17188/1664020

Citation Formats

The Materials Project. Materials Data on Ca4H16C8O25 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664020.
The Materials Project. Materials Data on Ca4H16C8O25 by Materials Project. United States. doi:https://doi.org/10.17188/1664020
The Materials Project. 2020. "Materials Data on Ca4H16C8O25 by Materials Project". United States. doi:https://doi.org/10.17188/1664020. https://www.osti.gov/servlets/purl/1664020. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1664020,
title = {Materials Data on Ca4H16C8O25 by Materials Project},
author = {The Materials Project},
abstractNote = {(CaH4(CO3)2)8O2 crystallizes in the tetragonal I4 space group. The structure is three-dimensional and consists of two water molecules and one CaH4(CO3)2 framework. In the CaH4(CO3)2 framework, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.53 Å. There are two inequivalent C+3.25+ sites. In the first C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+3.25+ site, C+3.25+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C+3.25+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C+3.25+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C+3.25+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C+3.25+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.},
doi = {10.17188/1664020},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}