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

Abstract

Ca2H30O19H2O crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one water molecule and one Ca2H30O19 sheet oriented in the (0, 0, 1) direction. In the Ca2H30O19 sheet, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.61 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to one H and seven O atoms. The Ca–H bond length is 2.41 Å. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. There are thirty inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.02 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shortermore » (1.03 Å) and one longer (1.55 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 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 (1.65 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 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the sixteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the seventeenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.10 Å) and one longer (1.41 Å) H–O bond length. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the nineteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the twentieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the twenty-first 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 twenty-second 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 twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-fourth 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 twenty-fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.61 Å) H–O bond length. In the twenty-sixth H site, H is bonded in a single-bond geometry to one Ca and one O atom. The H–O bond length is 0.98 Å. In the twenty-seventh 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 twenty-eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirtieth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a distorted tetrahedral geometry to three H and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one H and one O atom. In the fourth O site, O is bonded in a single-bond geometry to one H and one O atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a distorted 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 distorted water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to four H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Ca and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Ca and three H atoms. In the nineteenth 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-1182020
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:
1689766
DOI:
https://doi.org/10.17188/1689766

Citation Formats

The Materials Project. Materials Data on Ca(H8O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1689766.
The Materials Project. Materials Data on Ca(H8O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1689766
The Materials Project. 2020. "Materials Data on Ca(H8O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1689766. https://www.osti.gov/servlets/purl/1689766. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1689766,
title = {Materials Data on Ca(H8O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2H30O19H2O crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one water molecule and one Ca2H30O19 sheet oriented in the (0, 0, 1) direction. In the Ca2H30O19 sheet, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.61 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to one H and seven O atoms. The Ca–H bond length is 2.41 Å. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. There are thirty inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.02 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the sixth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.58 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 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 (1.65 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 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the sixteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.58 Å) H–O bond length. In the seventeenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.10 Å) and one longer (1.41 Å) H–O bond length. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the nineteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.64 Å) H–O bond length. In the twentieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the twenty-first 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 twenty-second 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 twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-fourth 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 twenty-fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.61 Å) H–O bond length. In the twenty-sixth H site, H is bonded in a single-bond geometry to one Ca and one O atom. The H–O bond length is 0.98 Å. In the twenty-seventh 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 twenty-eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the thirtieth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. There are nineteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three H and one O atom. The O–O bond length is 1.49 Å. In the second O site, O is bonded in a distorted tetrahedral geometry to three H and one O atom. The O–O bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one H and one O atom. In the fourth O site, O is bonded in a single-bond geometry to one H and one O atom. In the fifth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the seventh O site, O is bonded in a distorted 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 distorted water-like geometry to one Ca and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to four H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fifteenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the seventeenth O site, O is bonded in a distorted single-bond geometry to one Ca and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to one Ca and three H atoms. In the nineteenth O site, O is bonded in a water-like geometry to one Ca and two H atoms.},
doi = {10.17188/1689766},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}