DOI: 10.17188/1730495
title: Materials Data on Na12Mn3S6(O3F)8 by Materials Project

description: Na12Mn3S6(O3F)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to two O2- and three F1- atoms. There are one shorter (2.15 Å) and one longer (2.49 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 1.89–2.73 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.18–2.67 Å. The Na–F bond length is 2.28 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 1.73–2.79 Å. In the fourth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 1.32–2.24 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.99 Å. There are one shorter (2.34 Å) and one longer (2.82 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one O2- and one F1- atom. The Na–O bond length is 1.96 Å. The Na–F bond length is 1.64 Å. There are three inequivalent Mn+5.33+ sites. In the first Mn+5.33+ site, Mn+5.33+ is bonded in a linear geometry to two equivalent F1- atoms. Both Mn–F bond lengths are 1.96 Å. In the second Mn+5.33+ site, Mn+5.33+ is bonded in a linear geometry to two equivalent F1- atoms. Both Mn–F bond lengths are 1.33 Å. In the third Mn+5.33+ site, Mn+5.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (2.17 Å) Mn–O bond length. There are three inequivalent S+4.67+ sites. In the first S+4.67+ site, S+4.67+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.86 Å) and one longer (1.50 Å) S–O bond length. In the second S+4.67+ site, S+4.67+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.43 Å) S–O bond length. In the third S+4.67+ site, S+4.67+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 0.89–1.89 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+5.33+, one O2-, and one F1- atom. The O–O bond length is 2.07 Å. The O–F bond length is 2.31 Å. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Na1+ and one S+4.67+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one S+4.67+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one S+4.67+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two Na1+ and one S+4.67+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Mn+5.33+, one S+4.67+, and one O2- atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Na1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Na1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one F1- atom. The O–F bond length is 1.74 Å. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one S+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S+4.67+ atom. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two Na1+ and one Mn+5.33+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Na1+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Na1+ and one O2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Na1+, one Mn+5.33+, and one O2- atom.