Materials Data on TlMo3Br7 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1716874· OSTI ID:1716874

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.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1716874
• Report Number(s): mp-1217483
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-Mo-Tl
TlMo3Br7
crystal structure