DOI: 10.17188/1208002
title: Materials Data on Na4BeAlSi4ClO12 by Materials Project

description: Na4BeAlSi4O12Cl 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 in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. The Na–Cl bond length is 2.86 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.33–2.91 Å. The Na–Cl bond length is 2.87 Å. In the third Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. The Na–Cl bond length is 2.84 Å. In the fourth Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. The Na–Cl bond length is 2.85 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with two NaClO3 tetrahedra and corners with four SiO4 tetrahedra. All Be–O bond lengths are 1.64 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.75 Å. There are four 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 NaClO3 tetrahedra, a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with three NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, a cornercorner with one AlO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, 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 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. Cl1- is bonded in a tetrahedral geometry to four Na1+ atoms.