Materials Data on CsRe3(Se2Br)2 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1740874· OSTI ID:1740874

CsRe3(Se2Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to five Se2- and five Br1- atoms. There are a spread of Cs–Se bond distances ranging from 3.78–4.30 Å. There are a spread of Cs–Br bond distances ranging from 3.78–4.01 Å. There are three inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing ReSe5 square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the second Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form a mixture of edge and corner-sharing ReSe4Br square pyramids. There are one shorter (2.54 Å) and three longer (2.55 Å) Re–Se bond lengths. The Re–Br bond length is 2.59 Å. In the third Re3+ site, Re3+ is bonded to four Se2- and one Br1- atom to form ReSe4Br square pyramids that share a cornercorner with one ReSe5 square pyramid and edges with four ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.56 Å. The Re–Br bond length is 2.61 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Re3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Re3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Re3+ atom.

• 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: 1740874
• Report Number(s): mp-1202357
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-Cs-Re-Se
CsRe3(Se2Br)2
crystal structure