Materials Data on NaBOF2 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1716069· OSTI ID:1716069

NaBOF2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two equivalent O2- and six F1- atoms to form NaO2F6 hexagonal bipyramids that share corners with two equivalent BO2F2 tetrahedra and edges with four BO2F2 tetrahedra. Both Na–O bond lengths are 2.40 Å. There are a spread of Na–F bond distances ranging from 2.41–2.55 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two O2- and six F1- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.33–2.74 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two equivalent O2- and two equivalent F1- atoms to form BO2F2 tetrahedra that share corners with two equivalent BO2F2 tetrahedra and edges with two equivalent NaO2F6 hexagonal bipyramids. Both B–O bond lengths are 1.43 Å. Both B–F bond lengths are 1.48 Å. In the second B3+ site, B3+ is bonded to two O2- and two F1- atoms to form BO2F2 tetrahedra that share a cornercorner with one NaO2F6 hexagonal bipyramid, corners with two BO2F2 tetrahedra, and an edgeedge with one NaO2F6 hexagonal bipyramid. There is one shorter (1.43 Å) and one longer (1.44 Å) B–O bond length. There is one shorter (1.46 Å) and one longer (1.49 Å) B–F bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two equivalent B3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one B3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ and one B3+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to three Na1+ and one B3+ atom.

• 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: 1716069
• Report Number(s): mp-1194338
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-F-Na-O
NaBOF2
crystal structure