Materials Data on InBi2Se4Br by Materials Project

Dataset · Tue Jul 14 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1276118· OSTI ID:1276118

InBi2Se4Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. In3+ is bonded to four Se2- and two equivalent Br1- atoms to form edge-sharing InSe4Br2 octahedra. There are a spread of In–Se bond distances ranging from 2.66–2.82 Å. Both In–Br bond lengths are 2.96 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five Se2- atoms to form distorted edge-sharing BiSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.75–3.11 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five Se2- and two equivalent Br1- atoms. There are a spread of Bi–Se bond distances ranging from 2.76–3.18 Å. There are one shorter (3.54 Å) and one longer (3.66 Å) Bi–Br bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one In3+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. Br1- is bonded in a 2-coordinate geometry to two equivalent In3+ and two equivalent Bi3+ 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: 1276118
• Report Number(s): mp-571169
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Br-In-Se
InBi2Se4Br
crystal structure