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Title: Materials Data on CaH2C2O5 by Materials Project

Abstract

CaC2O4H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.53 Å. There are four inequivalent C3+ sites. In the first 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 second 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 third 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 fourth C3+ site, C3+ 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+ ismore » bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one C3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C3+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-557769
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; CaH2C2O5; C-Ca-H-O
OSTI Identifier:
1270000
DOI:
https://doi.org/10.17188/1270000

Citation Formats

The Materials Project. Materials Data on CaH2C2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270000.
The Materials Project. Materials Data on CaH2C2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1270000
The Materials Project. 2020. "Materials Data on CaH2C2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1270000. https://www.osti.gov/servlets/purl/1270000. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270000,
title = {Materials Data on CaH2C2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {CaC2O4H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.58 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.53 Å. There are four inequivalent C3+ sites. In the first 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 second 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 third 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 fourth C3+ site, C3+ 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 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one C3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one C3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one C3+ atom.},
doi = {10.17188/1270000},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}