DOI: 10.17188/1747170
title: Materials Data on Na4Al2GaSi3BrO12 by Materials Project

description: Na4GaAl2Si3O12Br crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three O2- and one Br1- atom to form distorted NaBrO3 tetrahedra that share a cornercorner with one AlO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, corners with three NaBrO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.39 Å. The Na–Br bond length is 2.89 Å. In the second Na1+ site, Na1+ is bonded to three O2- and one Br1- atom to form distorted NaBrO3 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with two AlO4 tetrahedra, corners with three NaBrO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.39 Å. The Na–Br bond length is 2.90 Å. In the third Na1+ site, Na1+ is bonded to three O2- and one Br1- atom to form distorted NaBrO3 tetrahedra that share corners with three NaBrO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are two shorter (2.36 Å) and one longer (2.38 Å) Na–O bond lengths. The Na–Br bond length is 2.90 Å. In the fourth Na1+ site, Na1+ is bonded to three O2- and one Br1- atom to form distorted NaBrO3 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with two AlO4 tetrahedra, corners with three NaBrO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.39 Å. The Na–Br bond length is 2.90 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four NaBrO3 tetrahedra and corners with four SiO4 tetrahedra. All Ga–O bond lengths are 1.84 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four NaBrO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four NaBrO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Al–O bond length. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with three AlO4 tetrahedra, and corners with four NaBrO3 tetrahedra. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent GaO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and corners with four NaBrO3 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra, corners with three AlO4 tetrahedra, and corners with four NaBrO3 tetrahedra. All Si–O bond lengths are 1.64 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. Br1- is bonded in a tetrahedral geometry to four Na1+ atoms.