DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on BaH(NO2)2 by Materials Project

Abstract

BaH(NO2)2 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to one N, two equivalent H, and eight O atoms. The Ba–N bond length is 3.10 Å. There are one shorter (2.99 Å) and one longer (3.09 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. There are two inequivalent N sites. In the first N site, N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a distorted bent 120 degrees geometry to one Ba and two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. H is bonded in a water-like geometry to two equivalent Ba atoms. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one N atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one N atom. In the third O site,more » O is bonded in a distorted single-bond geometry to two equivalent Ba and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one N atom.« less

Publication Date:
Other Number(s):
mp-1214576
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; BaH(NO2)2; Ba-H-N-O
OSTI Identifier:
1744282
DOI:
https://doi.org/10.17188/1744282

Citation Formats

The Materials Project. Materials Data on BaH(NO2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744282.
The Materials Project. Materials Data on BaH(NO2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1744282
The Materials Project. 2020. "Materials Data on BaH(NO2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1744282. https://www.osti.gov/servlets/purl/1744282. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1744282,
title = {Materials Data on BaH(NO2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaH(NO2)2 crystallizes in the hexagonal P6_1 space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to one N, two equivalent H, and eight O atoms. The Ba–N bond length is 3.10 Å. There are one shorter (2.99 Å) and one longer (3.09 Å) Ba–H bond lengths. There are a spread of Ba–O bond distances ranging from 2.74–3.27 Å. There are two inequivalent N sites. In the first N site, N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) N–O bond length. In the second N site, N is bonded in a distorted bent 120 degrees geometry to one Ba and two O atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. H is bonded in a water-like geometry to two equivalent Ba atoms. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one N atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Ba and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one N atom.},
doi = {10.17188/1744282},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}