DOI: 10.17188/1708197
title: Materials Data on Na4Sn(S2O7)2 by Materials Project

description: Na4Sn(S2O7)2 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 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.95 Å. In the third Na1+ site, Na1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.69 Å. In the fourth 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 2.31–2.79 Å. Sn4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.21–2.59 Å. There are four inequivalent S5+ sites. In the first S5+ site, S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.53 Å. In the second S5+ site, S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.54 Å) and one longer (1.56 Å) S–O bond length. In the third S5+ site, S5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.48–2.17 Å. In the fourth S5+ site, S5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.51 Å) and one longer (1.74 Å) S–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one S5+, and one O2- atom. The O–O bond length is 1.31 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one S5+, and one O2- atom. The O–O bond length is 1.47 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn4+, and one O2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one S5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one S5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one S5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one S5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one S5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn4+, and one S5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Sn4+, and one S5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one O2- atom.