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Title: Materials Data on TlMo3Br7 by Materials Project

Abstract

Mo3TlBr7 crystallizes in the orthorhombic P222 space group. The structure is three-dimensional. there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–Br bond distances ranging from 2.61–2.63 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–Br bond distances ranging from 2.61–2.63 Å. In the third Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–Br bond distances ranging from 2.62–2.66 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with fourmore » MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Br bond distances ranging from 2.62–2.65 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mo–Br bond distances ranging from 2.62–2.65 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Br bond distances ranging from 2.62–2.65 Å. There are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six Br1- atoms to form TlBr6 octahedra that share corners with six MoBr5 square pyramids. There are a spread of Tl–Br bond distances ranging from 3.37–3.56 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.34 Å) and four longer (3.65 Å) Tl–Br bond lengths. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.35 Å) and four longer (3.65 Å) Tl–Br bond lengths. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.36 Å) and four longer (3.66 Å) Tl–Br bond lengths. In the fifth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.35 Å) and four longer (3.65 Å) Tl–Br bond lengths. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the third Br1- site, Br1- is bonded in a 8-coordinate geometry to three Mo2+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Mo2+ and one Tl1+ atom. In the fifth Br1- site, Br1- is bonded in a 8-coordinate geometry to three Mo2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Mo2+ and one Tl1+ atom. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to three Mo2+ and one Tl1+ atom. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Mo2+ and one Tl1+ atom. In the ninth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Tl1+ atom. In the tenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Tl1+ atom. In the eleventh Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one Mo2+ and two Tl1+ atoms. In the twelfth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Mo2+ and two Tl1+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Mo2+ and two Tl1+ atoms. In the fourteenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one Mo2+ and two Tl1+ atoms.« less

Publication Date:
Other Number(s):
mp-1217483
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; TlMo3Br7; Br-Mo-Tl
OSTI Identifier:
1716874
DOI:
https://doi.org/10.17188/1716874

Citation Formats

The Materials Project. Materials Data on TlMo3Br7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1716874.
The Materials Project. Materials Data on TlMo3Br7 by Materials Project. United States. doi:https://doi.org/10.17188/1716874
The Materials Project. 2019. "Materials Data on TlMo3Br7 by Materials Project". United States. doi:https://doi.org/10.17188/1716874. https://www.osti.gov/servlets/purl/1716874. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1716874,
title = {Materials Data on TlMo3Br7 by Materials Project},
author = {The Materials Project},
abstractNote = {Mo3TlBr7 crystallizes in the orthorhombic P222 space group. The structure is three-dimensional. there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–Br bond distances ranging from 2.61–2.63 Å. In the second Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–Br bond distances ranging from 2.61–2.63 Å. In the third Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–Br bond distances ranging from 2.62–2.66 Å. In the fourth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Br bond distances ranging from 2.62–2.65 Å. In the fifth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mo–Br bond distances ranging from 2.62–2.65 Å. In the sixth Mo2+ site, Mo2+ is bonded to five Br1- atoms to form MoBr5 square pyramids that share a cornercorner with one TlBr6 octahedra and edges with four MoBr5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Br bond distances ranging from 2.62–2.65 Å. There are five inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six Br1- atoms to form TlBr6 octahedra that share corners with six MoBr5 square pyramids. There are a spread of Tl–Br bond distances ranging from 3.37–3.56 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.34 Å) and four longer (3.65 Å) Tl–Br bond lengths. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.35 Å) and four longer (3.65 Å) Tl–Br bond lengths. In the fourth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.36 Å) and four longer (3.66 Å) Tl–Br bond lengths. In the fifth Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are four shorter (3.35 Å) and four longer (3.65 Å) Tl–Br bond lengths. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to three Mo2+ atoms. In the third Br1- site, Br1- is bonded in a 8-coordinate geometry to three Mo2+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Mo2+ and one Tl1+ atom. In the fifth Br1- site, Br1- is bonded in a 8-coordinate geometry to three Mo2+ atoms. In the sixth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Mo2+ and one Tl1+ atom. In the seventh Br1- site, Br1- is bonded in a 4-coordinate geometry to three Mo2+ and one Tl1+ atom. In the eighth Br1- site, Br1- is bonded in a 4-coordinate geometry to three Mo2+ and one Tl1+ atom. In the ninth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Tl1+ atom. In the tenth Br1- site, Br1- is bonded in a distorted bent 120 degrees geometry to one Mo2+ and one Tl1+ atom. In the eleventh Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one Mo2+ and two Tl1+ atoms. In the twelfth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Mo2+ and two Tl1+ atoms. In the thirteenth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Mo2+ and two Tl1+ atoms. In the fourteenth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to one Mo2+ and two Tl1+ atoms.},
doi = {10.17188/1716874},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}