Materials Data on Na2Al2Si3(HO3)4 by Materials Project

Abstract

Na2Al2Si3(HO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.59 Å. There are a spread of Na–O bond distances ranging from 2.45–2.83 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.20–2.69 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.85 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.39 Å. There are a spread of Na–O bond distances ranging from 2.32–2.92 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one H1+ and three O2- atoms to form distorted AlHO3 tetrahedra that share corners with two SiHO3 tetrahedra. The Al–H bond length is 1.66 Å. There are a spread of Al–O bond distances ranging from 1.75–1.91 Å. In the second Al3+ site, Al3+ is bonded in a 4-coordinate geometry to one H1+ and three O2- atoms. The Al–H bond length is 1.87 Å. There are a spread of Al–O bond distances ranging from 1.70–1.79 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.81 Å. There are six 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 AlO4 tetrahedra and corners with two SiHO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si4+ site, Si4+ is bonded to one H1+ and three O2- atoms to form SiHO3 tetrahedra that share a cornercorner with one AlHO3 tetrahedra and a cornercorner with one SiO4 tetrahedra. The Si–H bond length is 1.46 Å. There is two shorter (1.64 Å) and one longer (1.68 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to one H1+ and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.48 Å. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the fifth 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 1.62–1.69 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiHO3 tetrahedra and corners with three AlHO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.79 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two Al3+ atoms. 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 Si4+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the fifth 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 sixth H1+ site, H1+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.45 Å) H–O bond length. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Si4+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to 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 single-bond geometry to one Al3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and two H1+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Si4+, and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Si4+, and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one H1+ atom.