Materials Data on TlMo3Br7 by Materials Project

doi:10.17188/1716874

Title: Materials Data on TlMo3Br7 by Materials Project

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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 »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1217483

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; TlMo3Br7; Br-Mo-Tl

OSTI Identifier:: 1716874

DOI:: https://doi.org/10.17188/1716874

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                    The Materials Project. Materials Data on TlMo3Br7 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1716874.

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                    The Materials Project. Materials Data on TlMo3Br7 by Materials Project.  United States.  doi:https://doi.org/10.17188/1716874

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                    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

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@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}

}

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