Materials Data on TbMoBrO4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1697855· OSTI ID:1697855

TbMoO4Br crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to five O2- and three Br1- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.70 Å. There are a spread of Tb–Br bond distances ranging from 2.91–2.94 Å. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Tb–O bond distances ranging from 2.31–2.48 Å. The Tb–Br bond length is 3.01 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (1.82 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+, one Mo6+, and three equivalent Br1- atoms. There are a spread of O–Br bond distances ranging from 3.38–3.60 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Tb3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.14 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.40 Å) and one longer (3.43 Å) O–Br bond lengths. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+, one Mo6+, and two equivalent Br1- atoms. There are one shorter (3.32 Å) and one longer (3.46 Å) O–Br bond lengths. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Tb3+, one Mo6+, and one Br1- atom. The O–Br bond length is 3.13 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tb3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Tb3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Tb3+ and one Mo6+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted water-like geometry to two equivalent Tb3+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two Tb3+ and nine 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: 1697855
• Report Number(s): mp-1193567
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-Mo-O-Tb
TbMoBrO4
crystal structure