DOI: 10.17188/1675651
title: Materials Data on Na3CaAl3Si3SO16 by Materials Project

description: Na3CaAl3Si3SO16 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Na3CaAl3Si3SO16 sheet oriented in the (0, -1, 1) direction. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a single-bond geometry to one O2- atom. The Na–O bond length is 1.47 Å. In the second Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one Al3+ and two O2- atoms. The Na–Al bond length is 1.81 Å. There are one shorter (2.62 Å) and one longer (2.89 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one Si4+ and six O2- atoms. The Na–Si bond length is 1.91 Å. There are a spread of Na–O bond distances ranging from 2.24–3.05 Å. Ca2+ is bonded in a distorted single-bond geometry to two O2- atoms. There are one shorter (1.76 Å) and one longer (2.86 Å) Ca–O bond lengths. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Al–O bond distances ranging from 1.46–2.31 Å. In the second Al3+ site, Al3+ is bonded in a 1-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of Al–O bond distances ranging from 1.36–2.56 Å. In the third Al3+ site, Al3+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.16–2.17 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.12–2.07 Å. In the second Si4+ site, Si4+ is bonded in a distorted L-shaped geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.41–2.20 Å. In the third Si4+ site, Si4+ is bonded in a 2-coordinate geometry to one Na1+ and three O2- atoms. There are a spread of Si–O bond distances ranging from 1.34–2.24 Å. S6+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.64 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Al3+, and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Na1+ and one O2- atom. The O–O bond length is 2.85 Å. 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 2-coordinate geometry to one Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Al3+, one Si4+, and one O2- atom. The O–O bond length is 2.48 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ca2+, one Al3+, and three O2- atoms. The O–O bond length is 2.28 Å. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Al3+, one Si4+, and one O2- atom. The O–O bond length is 1.82 Å. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+, one Si4+, and one O2- atom.