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Title: Materials Data on Be3H42N13(ClO)3 by Materials Project

Abstract

(BeN2H7O)6(NH3)14(Cl2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-eight ammonia molecules, twelve hydrochloric acid molecules, and four BeN2H7O clusters. In each BeN2H7O cluster, there are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to two N3- and two O2- atoms to form corner-sharing BeN2O2 tetrahedra. There is one shorter (1.77 Å) and one longer (1.80 Å) Be–N bond length. Both Be–O bond lengths are 1.60 Å. In the second Be2+ site, Be2+ is bonded to two N3- and two O2- atoms to form corner-sharing BeN2O2 tetrahedra. There is one shorter (1.77 Å) and one longer (1.79 Å) Be–N bond length. Both Be–O bond lengths are 1.60 Å. In the third Be2+ site, Be2+ is bonded to two N3- and two O2- atoms to form corner-sharing BeN2O2 tetrahedra. There is one shorter (1.76 Å) and one longer (1.79 Å) Be–N bond length. There is one shorter (1.60 Å) and one longer (1.61 Å) Be–O bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form distorted corner-sharing NBeH3 tetrahedra. There is two shorter (1.03 Å) andmore » one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form distorted corner-sharing NBeH3 tetrahedra. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form distorted corner-sharing NBeH3 tetrahedra. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form distorted corner-sharing NBeH3 tetrahedra. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fifth N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form corner-sharing NBeH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.05 Å) N–H bond length. In the sixth N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form corner-sharing NBeH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are twenty-one inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twenty-first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Be2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Be2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Be2+ and one H1+ atom.« less

Publication Date:
Other Number(s):
mp-1197819
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; Be3H42N13(ClO)3; Be-Cl-H-N-O
OSTI Identifier:
1682708
DOI:
https://doi.org/10.17188/1682708

Citation Formats

The Materials Project. Materials Data on Be3H42N13(ClO)3 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1682708.
The Materials Project. Materials Data on Be3H42N13(ClO)3 by Materials Project. United States. doi:https://doi.org/10.17188/1682708
The Materials Project. 2019. "Materials Data on Be3H42N13(ClO)3 by Materials Project". United States. doi:https://doi.org/10.17188/1682708. https://www.osti.gov/servlets/purl/1682708. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1682708,
title = {Materials Data on Be3H42N13(ClO)3 by Materials Project},
author = {The Materials Project},
abstractNote = {(BeN2H7O)6(NH3)14(Cl2)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twenty-eight ammonia molecules, twelve hydrochloric acid molecules, and four BeN2H7O clusters. In each BeN2H7O cluster, there are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to two N3- and two O2- atoms to form corner-sharing BeN2O2 tetrahedra. There is one shorter (1.77 Å) and one longer (1.80 Å) Be–N bond length. Both Be–O bond lengths are 1.60 Å. In the second Be2+ site, Be2+ is bonded to two N3- and two O2- atoms to form corner-sharing BeN2O2 tetrahedra. There is one shorter (1.77 Å) and one longer (1.79 Å) Be–N bond length. Both Be–O bond lengths are 1.60 Å. In the third Be2+ site, Be2+ is bonded to two N3- and two O2- atoms to form corner-sharing BeN2O2 tetrahedra. There is one shorter (1.76 Å) and one longer (1.79 Å) Be–N bond length. There is one shorter (1.60 Å) and one longer (1.61 Å) Be–O bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form distorted corner-sharing NBeH3 tetrahedra. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the second N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form distorted corner-sharing NBeH3 tetrahedra. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the third N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form distorted corner-sharing NBeH3 tetrahedra. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fourth N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form distorted corner-sharing NBeH3 tetrahedra. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. In the fifth N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form corner-sharing NBeH3 tetrahedra. There is two shorter (1.02 Å) and one longer (1.05 Å) N–H bond length. In the sixth N3- site, N3- is bonded to one Be2+ and three H1+ atoms to form corner-sharing NBeH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are twenty-one inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twentieth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the twenty-first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Be2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Be2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Be2+ and one H1+ atom.},
doi = {10.17188/1682708},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}