DOE OSTI2020
Na5B(SO4)4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.65 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.72 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–3.03 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.65 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SO4 tetrahedra. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–46°. There are a spread of S–O bond distances ranging from 1.46–1.58 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of S–O bond distances ranging from 1.45–1.59 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO6 octahedra and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of S–O bond distances ranging from 1.46–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one B3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one B3+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one B3+, and one S6+ atom.