Materials Data on Na4Sn2C4SO16 by Materials Project

Abstract

Na4Sn2C4SO16 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 to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–85°. There are a spread of Na–O bond distances ranging from 2.31–2.62 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–85°. There are a spread of Na–O bond distances ranging from 2.37–2.59 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Na–O bond distances ranging from 2.36–2.62 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 2.24–2.78 Å. In the fifth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.57 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–83°. There are a spread of Na–O bond distances ranging from 2.30–2.66 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with three NaO6 octahedra, edges with two SnO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 83–85°. There are a spread of Na–O bond distances ranging from 2.28–2.62 Å. In the eighth 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 2.29–2.69 Å. There are four inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with two NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.15 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share an edgeedge with one NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.14 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with three NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.44–2.52 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share edges with four NaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.31–2.62 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 1.27–1.33 Å. In the second 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 1.26–1.33 Å. In the third 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 1.28–1.35 Å. In the fourth 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 1.27–1.35 Å. In the fifth 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 1.27–1.35 Å. In the sixth 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 1.28–1.33 Å. In the seventh 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 1.26–1.33 Å. In the eighth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.27 Å) and two longer (1.32 Å) C–O bond length. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one NaO6 octahedra. There is two shorter (1.49 Å) and two longer (1.51 Å) S–O bond length. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share edges with four NaO6 octahedra. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one Sn3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Na1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Sn3+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Sn3+, and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Sn3+, and one C4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn3+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded to three Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sn3+, and one C4+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sn3+, and one C4+ atom.