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Title: Materials Data on Mo2C5N3O14 by Materials Project

Abstract

(MoC2NO6)4N2(CO2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonia molecules; four carbon dioxide molecules; and two MoC2NO6 sheets oriented in the (0, 0, 1) direction. In each MoC2NO6 sheet, Mo+4.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.50 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. N+0.33- is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of N–O bond distances ranging from 3.04–3.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N+0.33- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ and one N+0.33- atom. In the third O2- site, O2- ismore » bonded in a distorted L-shaped geometry to two equivalent Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N+0.33- atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Mo+4.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N+0.33- atom.« less

Publication Date:
Other Number(s):
mp-1197895
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; Mo2C5N3O14; C-Mo-N-O
OSTI Identifier:
1652024
DOI:
https://doi.org/10.17188/1652024

Citation Formats

The Materials Project. Materials Data on Mo2C5N3O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652024.
The Materials Project. Materials Data on Mo2C5N3O14 by Materials Project. United States. doi:https://doi.org/10.17188/1652024
The Materials Project. 2020. "Materials Data on Mo2C5N3O14 by Materials Project". United States. doi:https://doi.org/10.17188/1652024. https://www.osti.gov/servlets/purl/1652024. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1652024,
title = {Materials Data on Mo2C5N3O14 by Materials Project},
author = {The Materials Project},
abstractNote = {(MoC2NO6)4N2(CO2)2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four ammonia molecules; four carbon dioxide molecules; and two MoC2NO6 sheets oriented in the (0, 0, 1) direction. In each MoC2NO6 sheet, Mo+4.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.50 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. N+0.33- is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of N–O bond distances ranging from 3.04–3.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N+0.33- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo+4.50+ and one N+0.33- atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Mo+4.50+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N+0.33- atom. In the fifth O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Mo+4.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+4.50+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C4+ and one N+0.33- atom.},
doi = {10.17188/1652024},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}