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Title: Materials Data on Ca2B5H2ClO10 by Materials Project

Abstract

Ca2B5H2O10Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.47–2.54 Å. The Ca–Cl bond length is 2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. There are one shorter (2.79 Å) and one longer (2.94 Å) Ca–Cl bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. The Ca–Cl bond length is 2.82 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. There are one shorter (2.91 Å) and one longer (2.94 Å) Ca–Cl bond lengths. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- andmore » one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.53 Å. The Ca–Cl bond length is 2.82 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.40–2.86 Å. The Ca–Cl bond length is 2.90 Å. There are fifteen inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.51 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the thirteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.51 Å) B–O bond length. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are six 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 0.99 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 0.97 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a T-shaped geometry to three Ca2+ atoms. In the third Cl1- site, Cl1- is bonded in a T-shaped geometry to three Ca2+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-721300
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; Ca2B5H2ClO10; B-Ca-Cl-H-O
OSTI Identifier:
1287352
DOI:
10.17188/1287352

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ca2B5H2ClO10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287352.
Persson, Kristin, & Project, Materials. Materials Data on Ca2B5H2ClO10 by Materials Project. United States. doi:10.17188/1287352.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ca2B5H2ClO10 by Materials Project". United States. doi:10.17188/1287352. https://www.osti.gov/servlets/purl/1287352. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287352,
title = {Materials Data on Ca2B5H2ClO10 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ca2B5H2O10Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.47–2.54 Å. The Ca–Cl bond length is 2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. There are one shorter (2.79 Å) and one longer (2.94 Å) Ca–Cl bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. The Ca–Cl bond length is 2.82 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. There are one shorter (2.91 Å) and one longer (2.94 Å) Ca–Cl bond lengths. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.53 Å. The Ca–Cl bond length is 2.82 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.40–2.86 Å. The Ca–Cl bond length is 2.90 Å. There are fifteen inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.51 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the thirteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.51 Å) B–O bond length. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are six 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 0.99 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 0.97 Å. In the fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a T-shaped geometry to three Ca2+ atoms. In the third Cl1- site, Cl1- is bonded in a T-shaped geometry to three Ca2+ atoms.},
doi = {10.17188/1287352},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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