DOE OSTI2020
Li4C4Sb2SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share an edgeedge with one SbO6 octahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.09–2.52 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.55 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.71 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share an edgeedge with one SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.52 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.33 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.56 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.51 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.60 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 1.26–1.32 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 1.28–1.32 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 1.27–1.32 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 1.25–1.34 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 1.26–1.34 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 are a spread of C–O bond distances ranging from 1.26–1.36 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.09–2.84 Å. In the second Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share an edgeedge with one LiO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.14–2.73 Å. In the third Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.10–2.78 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.66 Å. 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 LiO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share an edgeedge with one LiO6 octahedra. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one C4+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one C4+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one C4+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+, one C4+, and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one C4+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one C4+, and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Sb3+ atom. In the eleventh O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one C4+, and one Sb3+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one C4+, and one Sb3+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one C4+, and one Sb3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one C4+, and one Sb3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one C4+, and one Sb3+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one C4+ and one Sb3+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one C4+ and one Sb3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Sb3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one C4+, and one Sb3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+ and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one C4+, and one Sb3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Sb3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one C4+, and one Sb3+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one C4+, and one Sb3+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one C4+, and one Sb3+ atom.