DOI: 10.17188/1709872
title: Materials Data on Na2Al2Si3H6O13 by Materials Project

description: Na2Al2Si3H6O13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two AlO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.81 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.32–3.04 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 a cornercorner with one NaO7 pentagonal bipyramid, corners with four SiO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.78 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 AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to 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 distorted bent 150 degrees geometry to two Na1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.