Materials Data on Ba4NaAl2B8(BrO6)3 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1744638· OSTI ID:1744638

NaBa4Al2B8(O6Br)3 crystallizes in the tetragonal P4_2nm space group. The structure is three-dimensional. Na1+ is bonded to four equivalent O2- and one Br1- atom to form distorted NaBrO4 square pyramids that share edges with two equivalent BO4 tetrahedra. All Na–O bond lengths are 2.62 Å. The Na–Br bond length is 2.95 Å. Ba2+ is bonded in a 10-coordinate geometry to seven O2- and three Br1- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.36 Å. There are a spread of Ba–Br bond distances ranging from 3.23–3.43 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two BO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.78 Å) Al–O bond length. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one BO4 tetrahedra, and an edgeedge with one NaBrO4 square pyramid. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two B3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Ba2+ atoms to form distorted edge-sharing BrBa4 tetrahedra. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Ba2+ 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: 1744638
• Report Number(s): mp-1197875
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-B-Ba-Br-Na-O
Ba4NaAl2B8(BrO6)3
crystal structure