Materials Data on Ba4NaGa2B8(BrO6)3 by Materials Project

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

DOI:https://doi.org/10.17188/1723674· OSTI ID:1723674

NaBa4Ga2B8(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 2.61 Å. The Na–Br bond length is 2.98 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 2.83–3.35 Å. There are a spread of Ba–Br bond distances ranging from 3.24–3.44 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two BO4 tetrahedra. All Ga–O bond lengths are 1.86 Å. 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 (1.37 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 GaO4 tetrahedra and a cornercorner with one BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one GaO4 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 1.45–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Ba2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Ga3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Ga3+, and one B3+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Ba2+ atoms. 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: 1723674
• Report Number(s): mp-1195423
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-Ba-Br-Ga-Na-O
Ba4NaGa2B8(BrO6)3
crystal structure