Materials Data on FeTe3BrO7 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1655991· OSTI ID:1655991

FeTe3O7Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to five O2- atoms to form edge-sharing FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 1.88–2.05 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.13 Å. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Te–O bond distances ranging from 1.90–2.46 Å. The Te–Br bond length is 3.28 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and three equivalent Br1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.96 Å. There are a spread of Te–Br bond distances ranging from 3.21–3.37 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+, one Te4+, and one Br1- atom. The O–Br bond length is 3.37 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ and one Br1- atom. The O–Br bond length is 3.42 Å. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Fe3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+ and two Te4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Te4+ atoms. Br1- is bonded in a 6-coordinate geometry to four Te4+ and two O2- 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: 1655991
• Report Number(s): mp-1201424
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-Fe-O-Te
FeTe3BrO7
crystal structure