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Title: Materials Data on BaH8PtC4(NO)4 by Materials Project

Abstract

BaPtC4H8(NO)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to four N3- and six O2- atoms. There are two shorter (2.95 Å) and two longer (3.05 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.87–2.93 Å. Pt2+ is bonded in a distorted square co-planar geometry to four C2+ atoms. All Pt–C bond lengths are 1.99 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Ba2+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Ba2+ and one C2+ atom. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bondmore » length is 1.00 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1287242
Report Number(s):
mp-720842
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; BaH8PtC4(NO)4; Ba-C-H-N-O-Pt

Citation Formats

The Materials Project. Materials Data on BaH8PtC4(NO)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287242.
The Materials Project. Materials Data on BaH8PtC4(NO)4 by Materials Project. United States. https://doi.org/10.17188/1287242
The Materials Project. Thu . "Materials Data on BaH8PtC4(NO)4 by Materials Project". United States. https://doi.org/10.17188/1287242. https://www.osti.gov/servlets/purl/1287242.
@article{osti_1287242,
title = {Materials Data on BaH8PtC4(NO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaPtC4H8(NO)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to four N3- and six O2- atoms. There are two shorter (2.95 Å) and two longer (3.05 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.87–2.93 Å. Pt2+ is bonded in a distorted square co-planar geometry to four C2+ atoms. All Pt–C bond lengths are 1.99 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one Ba2+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one Ba2+ and one C2+ atom. There are four 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 1.00 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. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to one Ba2+ and two H1+ atoms.},
doi = {10.17188/1287242},
url = {https://www.osti.gov/biblio/1287242}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}