Materials Data on BiOF by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1291753· OSTI ID:1291753

BiOF crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Bi–O bond distances ranging from 2.36–2.43 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Bi–F bond lengths. In the second Bi3+ site, Bi3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Bi–O bond distances ranging from 2.36–2.43 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Bi–F bond lengths. In the third Bi3+ site, Bi3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Bi–O bond distances ranging from 2.36–2.44 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Bi–F bond lengths. In the fourth Bi3+ site, Bi3+ is bonded to four O2- and two F1- atoms to form a mixture of distorted edge and corner-sharing BiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Bi–O bond distances ranging from 2.37–2.43 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Bi–F bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms. In the third F1- site, F1- is bonded in a linear geometry to two Bi3+ atoms. In the fourth F1- site, F1- is bonded in a linear geometry to two 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: 1291753
• Report Number(s): mp-761108
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-F-O
BiOF
crystal structure