DOI: 10.17188/1305511
title: Materials Data on Na4Fe2C4SO16 by Materials Project

description: Na4Fe2C4SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.34 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted single-bond geometry to one O2- atom. The Na–O bond length is 2.01 Å. In the third 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 2.27–2.61 Å. In the fourth 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 2.30–2.69 Å. In the fifth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to one O2- atom. The Na–O bond length is 2.01 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.35 Å) and one longer (2.05 Å) Na–O bond length. In the seventh Na1+ site, Na1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There are one shorter (2.03 Å) and one longer (2.32 Å) Na–O bond lengths. In the eighth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to one Fe3+ and six O2- atoms. The Na–Fe bond length is 2.45 Å. There are a spread of Na–O bond distances ranging from 2.10–2.89 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.60 Å) and one longer (1.75 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.73–2.33 Å. In the third Fe3+ site, Fe3+ is bonded in a distorted linear geometry to two O2- atoms. Both Fe–O bond lengths are 1.41 Å. In the fourth Fe3+ site, Fe3+ is bonded in a linear geometry to three O2- atoms. There are a spread of Fe–O bond distances ranging from 1.25–2.61 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.36 Å. In the second C4+ site, C4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.01–2.19 Å. In the third C4+ site, C4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.48–2.30 Å. In the fourth C4+ site, C4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.15–1.98 Å. In the fifth C4+ site, C4+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.45–2.29 Å. In the sixth C4+ site, C4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of C–O bond distances ranging from 1.18–1.95 Å. In the seventh C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a distorted single-bond geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.02–2.21 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.07–2.06 Å. In the second S6+ site, S6+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.11–2.08 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one C4+, and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Fe3+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+, one C4+, and one O2- atom. The O–O bond length is 1.47 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one C4+, and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two C4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe3+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and two C4+ atoms. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Fe3+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe3+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted L-shaped geometry to one C4+ and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ atom.