Materials Data on BiOF by Materials Project

Dataset · Mon Jul 20 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1318180· OSTI ID:1318180

BiOF crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to four O2- and four F1- atoms. There are two shorter (2.36 Å) and two longer (2.38 Å) Bi–O bond lengths. There are a spread of Bi–F bond distances ranging from 2.56–2.63 Å. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to four O2- and four F1- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.38 Å. There are a spread of Bi–F bond distances ranging from 2.58–2.62 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four equivalent OBi4 tetrahedra, corners with twelve FBi4 tetrahedra, edges with two equivalent FBi4 tetrahedra, and edges with four equivalent OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form distorted OBi4 tetrahedra that share corners with four equivalent OBi4 tetrahedra, corners with twelve FBi4 tetrahedra, edges with two equivalent FBi4 tetrahedra, and edges with four equivalent OBi4 tetrahedra. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Bi3+ atoms to form distorted FBi4 tetrahedra that share corners with four equivalent FBi4 tetrahedra, corners with twelve OBi4 tetrahedra, edges with two equivalent OBi4 tetrahedra, and edges with four equivalent FBi4 tetrahedra. In the second F1- site, F1- is bonded to four Bi3+ atoms to form distorted FBi4 tetrahedra that share corners with four equivalent FBi4 tetrahedra, corners with twelve OBi4 tetrahedra, edges with two equivalent OBi4 tetrahedra, and edges with four equivalent FBi4 tetrahedra.

• 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: 1318180
• Report Number(s): mvc-11360
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-F-O
BiOF
crystal structure