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Title: Materials Data on Re2Te4Cl22O by Materials Project

Abstract

Re2Te4OCl22 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2Te4OCl22 clusters. Re7+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and corners with four TeCl5 square pyramids. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. There are a spread of Re–Cl bond distances ranging from 2.31–2.44 Å. There are two inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form distorted TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 74–77°. There are a spread of Te–Cl bond distances ranging from 2.33–3.10 Å. In the second Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 75–80°. There are a spread of Te–Cl bond distances ranging from 2.33–2.92 Å. O2- is bonded in a linear geometry to two equivalent Re7+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometrymore » to one Re7+ and one Te+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom.« 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:
1281247
Report Number(s):
mp-653823
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; Re2Te4Cl22O; Cl-O-Re-Te

Citation Formats

The Materials Project. Materials Data on Re2Te4Cl22O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281247.
The Materials Project. Materials Data on Re2Te4Cl22O by Materials Project. United States. https://doi.org/10.17188/1281247
The Materials Project. Wed . "Materials Data on Re2Te4Cl22O by Materials Project". United States. https://doi.org/10.17188/1281247. https://www.osti.gov/servlets/purl/1281247.
@article{osti_1281247,
title = {Materials Data on Re2Te4Cl22O by Materials Project},
author = {The Materials Project},
abstractNote = {Re2Te4OCl22 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Re2Te4OCl22 clusters. Re7+ is bonded to one O2- and five Cl1- atoms to form ReCl5O octahedra that share a cornercorner with one ReCl5O octahedra and corners with four TeCl5 square pyramids. The corner-sharing octahedral tilt angles are 0°. The Re–O bond length is 1.86 Å. There are a spread of Re–Cl bond distances ranging from 2.31–2.44 Å. There are two inequivalent Te+2.50+ sites. In the first Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form distorted TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 74–77°. There are a spread of Te–Cl bond distances ranging from 2.33–3.10 Å. In the second Te+2.50+ site, Te+2.50+ is bonded to five Cl1- atoms to form TeCl5 square pyramids that share corners with two equivalent ReCl5O octahedra. The corner-sharing octahedra tilt angles range from 75–80°. There are a spread of Te–Cl bond distances ranging from 2.33–2.92 Å. O2- is bonded in a linear geometry to two equivalent Re7+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Re7+ and one Te+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re7+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Te+2.50+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Re7+ and one Te+2.50+ atom.},
doi = {10.17188/1281247},
url = {https://www.osti.gov/biblio/1281247}, journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}