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

Title: Materials Data on Ca(H8O5)2 by Materials Project

Abstract

Ca(H8O5)2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two Ca(H8O5)2 sheets oriented in the (0, 0, 1) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.55 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a distorted single-bond geometry to twomore » O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the eleventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.61 Å) H–O bond length. In the fifteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Ca and two H atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-626227
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; Ca(H8O5)2; Ca-H-O
OSTI Identifier:
1278608
DOI:
https://doi.org/10.17188/1278608

Citation Formats

The Materials Project. Materials Data on Ca(H8O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278608.
The Materials Project. Materials Data on Ca(H8O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1278608
The Materials Project. 2020. "Materials Data on Ca(H8O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1278608. https://www.osti.gov/servlets/purl/1278608. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278608,
title = {Materials Data on Ca(H8O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca(H8O5)2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of two Ca(H8O5)2 sheets oriented in the (0, 0, 1) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.49–2.55 Å. There are sixteen inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.62 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the sixth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the seventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.67 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the tenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the eleventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.61 Å) H–O bond length. In the fifteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a 5-coordinate geometry to four H and one O atom. In the third O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fifth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the ninth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a water-like geometry to one Ca and two H atoms.},
doi = {10.17188/1278608},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}