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Title: Materials Data on BeH14(I2O9)2 by Materials Project

Abstract

BeH14(O9I2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.62 Å) and three longer (1.63 Å) Be–O bond length. There are seven inequivalent H1+ sites. In the first 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 (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth 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 (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bondmore » geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.82 Å) and one longer (2.56 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.82 Å) and one longer (2.67 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one I5+ atom. The O–I bond length is 1.98 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.89 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two I5+ atoms. There are one shorter (1.88 Å) and one longer (2.41 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-723109
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; BeH14(I2O9)2; Be-H-I-O
OSTI Identifier:
1287593
DOI:
10.17188/1287593

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BeH14(I2O9)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287593.
Persson, Kristin, & Project, Materials. Materials Data on BeH14(I2O9)2 by Materials Project. United States. doi:10.17188/1287593.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BeH14(I2O9)2 by Materials Project". United States. doi:10.17188/1287593. https://www.osti.gov/servlets/purl/1287593. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287593,
title = {Materials Data on BeH14(I2O9)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BeH14(O9I2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Be2+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.62 Å) and three longer (1.63 Å) Be–O bond length. There are seven inequivalent H1+ sites. In the first 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 (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth 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 (1.66 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.82 Å) and one longer (2.56 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Be2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent I5+ atoms. There are one shorter (1.82 Å) and one longer (2.67 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two H1+ and one I5+ atom. The O–I bond length is 1.98 Å. In the sixth O2- site, O2- is bonded in a single-bond geometry to two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.89 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two I5+ atoms. There are one shorter (1.88 Å) and one longer (2.41 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms.},
doi = {10.17188/1287593},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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