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

Abstract

(Ca2H29O18)2(H2O)2H2O2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one water molecule; one water molecule; and one Ca2H29O18 ribbon oriented in the (0, 1, 0) direction. In the Ca2H29O18 ribbon, 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 2.34–2.63 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. There are twenty-nine inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.09 Å) and one longer (1.39 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 0.99 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.11 Å) and one longer (1.36 Å) H–O bond length. In the fourth H site, H is bonded in a single-bond geometry tomore » one O atom. The H–O bond length is 0.98 Å. In the fifth 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 sixth 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 seventh 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 eighth 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 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 linear geometry to two O atoms. There is one shorter (1.10 Å) and one longer (1.37 Å) H–O bond length. In the eleventh 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 twelfth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the thirteenth 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 fourteenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifteenth 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 sixteenth 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 seventeenth 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 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 linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the twentieth 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-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 0.98 Å. In the twenty-third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.54 Å) H–O bond length. 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 one O atom. The H–O bond length is 1.01 Å. In the twenty-sixth 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-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 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 1.00 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a tetrahedral geometry to four H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a distorted 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 distorted water-like geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a distorted 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. In the eleventh O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the twelfth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fourteenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ca and one H atom. In the sixteenth O site, O is bonded in a single-bond geometry to one H atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two H and one O atom. The O–O bond length is 1.48 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one H and one O atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-626562
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; Ca(H8O5)2; Ca-H-O
OSTI Identifier:
1278708
DOI:
10.17188/1278708

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca(H8O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278708.
Persson, Kristin, & Project, Materials. Materials Data on Ca(H8O5)2 by Materials Project. United States. doi:10.17188/1278708.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca(H8O5)2 by Materials Project". United States. doi:10.17188/1278708. https://www.osti.gov/servlets/purl/1278708. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278708,
title = {Materials Data on Ca(H8O5)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {(Ca2H29O18)2(H2O)2H2O2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one water molecule; one water molecule; and one Ca2H29O18 ribbon oriented in the (0, 1, 0) direction. In the Ca2H29O18 ribbon, 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 2.34–2.63 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. There are twenty-nine inequivalent H sites. In the first H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.09 Å) and one longer (1.39 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 0.99 Å. In the third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.11 Å) and one longer (1.36 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 0.98 Å. In the fifth 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 sixth 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 seventh 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 eighth 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 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 linear geometry to two O atoms. There is one shorter (1.10 Å) and one longer (1.37 Å) H–O bond length. In the eleventh 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 twelfth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the thirteenth 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 fourteenth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifteenth 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 sixteenth 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 seventeenth 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 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 linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the twentieth 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-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 0.98 Å. In the twenty-third H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.54 Å) H–O bond length. 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 one O atom. The H–O bond length is 1.01 Å. In the twenty-sixth 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-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 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 1.00 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a tetrahedral geometry to four H atoms. In the second O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Ca and two H atoms. In the fourth O site, O is bonded in a distorted 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 distorted water-like geometry to one Ca and two H atoms. In the eighth O site, O is bonded in a distorted 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. In the eleventh O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the twelfth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fourteenth O site, O is bonded in a water-like geometry to one Ca and two H atoms. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ca and one H atom. In the sixteenth O site, O is bonded in a single-bond geometry to one H atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two H and one O atom. The O–O bond length is 1.48 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one H and one O atom.},
doi = {10.17188/1278708},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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