DOE OSTI2020
Na2Fe2C4SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.49 Å. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.48 Å. In the third Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. In the fourth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the third Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the fourth Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.00–2.08 Å. There are eight inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.49 Å) and one longer (1.50 Å) S–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the sixth O site, O is bonded in a distorted L-shaped geometry to one Na and one S atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one C atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one C atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Na and one S atom. In the thirteenth O site, O is bonded in an L-shaped geometry to one Na and one S atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twentieth O site, O is bonded in a distorted L-shaped geometry to one Na and one S atom. In the twenty-first O site, O is bonded in an L-shaped geometry to one Na and one S atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one S atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one S atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Fe and one C atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Fe, and one C atom. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Fe and one C atom.