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Title: Materials Data on Mo2Cl8O by Materials Project

Abstract

Mo2OCl8 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Mo2OCl8 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to one O2- and five Cl1- atoms to form corner-sharing MoCl5O octahedra. The corner-sharing octahedral tilt angles are 52°. The Mo–O bond length is 2.19 Å. There are a spread of Mo–Cl bond distances ranging from 2.28–2.61 Å. In the second Mo5+ site, Mo5+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.76 Å. There are a spread of Mo–Cl bond distances ranging from 2.30–2.73 Å. O2- is bonded in a linear geometry to two Mo5+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Mo5+ atoms. Inmore » the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mo5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Mo5+ atoms.« less

Publication Date:
Other Number(s):
mp-653062
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; Mo2Cl8O; Cl-Mo-O
OSTI Identifier:
1281205
DOI:
https://doi.org/10.17188/1281205

Citation Formats

The Materials Project. Materials Data on Mo2Cl8O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281205.
The Materials Project. Materials Data on Mo2Cl8O by Materials Project. United States. doi:https://doi.org/10.17188/1281205
The Materials Project. 2020. "Materials Data on Mo2Cl8O by Materials Project". United States. doi:https://doi.org/10.17188/1281205. https://www.osti.gov/servlets/purl/1281205. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1281205,
title = {Materials Data on Mo2Cl8O by Materials Project},
author = {The Materials Project},
abstractNote = {Mo2OCl8 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two Mo2OCl8 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to one O2- and five Cl1- atoms to form corner-sharing MoCl5O octahedra. The corner-sharing octahedral tilt angles are 52°. The Mo–O bond length is 2.19 Å. There are a spread of Mo–Cl bond distances ranging from 2.28–2.61 Å. In the second Mo5+ site, Mo5+ is bonded in a 1-coordinate geometry to one O2- and five Cl1- atoms. The Mo–O bond length is 1.76 Å. There are a spread of Mo–Cl bond distances ranging from 2.30–2.73 Å. O2- is bonded in a linear geometry to two Mo5+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Mo5+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mo5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo5+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Mo5+ atoms.},
doi = {10.17188/1281205},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}