Materials Data on Na4Al3Si3H3O14 by Materials Project

Abstract

Na4Al3Si3H3O14 crystallizes in the monoclinic P2 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 six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.94 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.40 Å) and one longer (2.54 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.34–3.04 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 2.37–2.80 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 2.37–2.83 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.75 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.77 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.77 Å) Al–O bond length. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share 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 AlO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one H1+ atom. The H–H bond length is 0.76 Å. In the second H1+ site, H1+ is bonded in a 2-coordinate geometry to one Na1+ and one H1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one O2- atom. The O–O bond length is 1.28 Å. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to three Na1+ and one H1+ atom.