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Title: Materials Data on Te2MoCl12 by Materials Project

Abstract

MoTe2Cl12 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three MoTe2Cl12 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share edges with three equivalent TeCl6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Mo–Cl bond lengths. In the second Mo4+ site, Mo4+ is bonded to six equivalent Cl1- atoms to form MoCl6 octahedra that share corners with six equivalent TeCl6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Mo–Cl bond lengths are 2.39 Å. Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share a cornercorner with one MoCl6 octahedra and an edgeedge with one MoCl6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–Cl bond distances ranging from 2.36–3.00 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded inmore » a water-like geometry to one Mo4+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one Mo4+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-541756
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Te2MoCl12; Cl-Mo-Te
OSTI Identifier:
1266081
DOI:
https://doi.org/10.17188/1266081

Citation Formats

The Materials Project. Materials Data on Te2MoCl12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266081.
The Materials Project. Materials Data on Te2MoCl12 by Materials Project. United States. doi:https://doi.org/10.17188/1266081
The Materials Project. 2020. "Materials Data on Te2MoCl12 by Materials Project". United States. doi:https://doi.org/10.17188/1266081. https://www.osti.gov/servlets/purl/1266081. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1266081,
title = {Materials Data on Te2MoCl12 by Materials Project},
author = {The Materials Project},
abstractNote = {MoTe2Cl12 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three MoTe2Cl12 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six Cl1- atoms to form MoCl6 octahedra that share edges with three equivalent TeCl6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Mo–Cl bond lengths. In the second Mo4+ site, Mo4+ is bonded to six equivalent Cl1- atoms to form MoCl6 octahedra that share corners with six equivalent TeCl6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Mo–Cl bond lengths are 2.39 Å. Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share a cornercorner with one MoCl6 octahedra and an edgeedge with one MoCl6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–Cl bond distances ranging from 2.36–3.00 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Mo4+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one Mo4+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Mo4+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te4+ atom.},
doi = {10.17188/1266081},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}