DOI: 10.17188/1208052
title: Materials Data on Na3Al3Si3AgBrO12 by Materials Project

description: Na3AgAl3Si3O12Br crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three 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 corners with two NaBrO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are two shorter (2.35 Å) and one longer (2.36 Å) Na–O bond lengths. The Na–Br bond length is 2.97 Å. In the second Na1+ site, Na1+ is bonded to three O2- and one Br1- atom to form distorted NaBrO3 tetrahedra that share corners with two NaBrO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are one shorter (2.35 Å) and two longer (2.36 Å) Na–O bond lengths. The Na–Br bond length is 2.97 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 two NaBrO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are two shorter (2.36 Å) and one longer (2.37 Å) Na–O bond lengths. The Na–Br bond length is 2.96 Å. Ag1+ is bonded in a 4-coordinate geometry to three O2- and one Br1- atom. There are one shorter (2.51 Å) and two longer (2.53 Å) Ag–O bond lengths. The Ag–Br bond length is 2.61 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three 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 two NaBrO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the third 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. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaBrO3 tetrahedra and corners with four AlO4 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 three NaBrO3 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four NaBrO3 tetrahedra and corners with four AlO4 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 2-coordinate geometry to one Ag1+, one Al3+, 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 2-coordinate geometry to one Ag1+, one Al3+, 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 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, 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 3-coordinate geometry to one Na1+, one Al3+, 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 three Na1+ and one Ag1+ atom.