Materials Data on Ba4NaB10Cl(O9F)2 by Materials Project

Abstract

NaBa4B10Cl(O9F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to four O2- and two equivalent F1- atoms to form NaO4F2 octahedra that share corners with four BO4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.60 Å) Na–O bond lengths. Both Na–F bond lengths are 2.29 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2-, one Cl1-, and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.70–3.13 Å. The Ba–Cl bond length is 3.27 Å. The Ba–F bond length is 2.73 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six O2-, one Cl1-, and two equivalent F1- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.10 Å. The Ba–Cl bond length is 3.54 Å. There are one shorter (2.64 Å) and one longer (2.80 Å) Ba–F bond lengths. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one NaO4F2 octahedra and corners with two BO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of B–O bond distances ranging from 1.47–1.54 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.38 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two 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 Ba2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Ba2+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, two B3+, and one Cl1- atom. The O–Cl bond length is 3.40 Å. Cl1- is bonded in a 2-coordinate geometry to four Ba2+ and two equivalent O2- atoms. F1- is bonded in a 4-coordinate geometry to one Na1+ and three Ba2+ atoms.