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Title: Materials Data on CaH3NO5 by Materials Project

Abstract

CaNH3O5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CaNH3O5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. 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. Themore » H–O bond length is 0.98 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.38 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.25 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-722900
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; CaH3NO5; Ca-H-N-O
OSTI Identifier:
1287526
DOI:
10.17188/1287526

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CaH3NO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287526.
Persson, Kristin, & Project, Materials. Materials Data on CaH3NO5 by Materials Project. United States. doi:10.17188/1287526.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CaH3NO5 by Materials Project". United States. doi:10.17188/1287526. https://www.osti.gov/servlets/purl/1287526. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287526,
title = {Materials Data on CaH3NO5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CaNH3O5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CaNH3O5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted corner-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. 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 0.98 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.38 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.25 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one N5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms.},
doi = {10.17188/1287526},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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