DOI: 10.17188/1298313
title: Materials Data on Li4Bi2C4SO16 by Materials Project

description: Li4C4Bi2SO16 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 in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.99 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.66 Å) and one longer (2.33 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.69–2.22 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.31 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–2.73 Å. In the sixth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.44–2.59 Å. In the seventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.60 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.57 Å. There are eight inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.32–1.56 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.31–2.05 Å. In the third C4+ site, C4+ is bonded in a 4-coordinate geometry to one Bi3+ and three O2- atoms. The C–Bi bond length is 2.01 Å. There are a spread of C–O bond distances ranging from 1.23–2.27 Å. In the fourth C4+ site, C4+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.74 Å. In the fifth C4+ site, C4+ is bonded in a 1-coordinate geometry to one Bi3+ and two O2- atoms. The C–Bi bond length is 2.07 Å. There is one shorter (1.28 Å) and one longer (1.33 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.15–2.12 Å. In the seventh C4+ site, C4+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 0.96–1.27 Å. 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 1.25–1.96 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.30 Å) and one longer (1.93 Å) Bi–O bond length. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.80 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to two C4+ and three O2- atoms. There are a spread of Bi–O bond distances ranging from 1.77–2.66 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 1.92–2.48 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) S–O bond length. In the second S6+ site, S6+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.65 Å) S–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Li1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one C4+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C4+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one C4+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one C4+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one C4+ and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one C4+, and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one C4+ and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one C4+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+, one C4+, and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ atoms. In the thirtieth O2- site, O2- is bonded in an L-shaped geometry to one C4+ and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a single-bond geometry to one Li1+ atom. In the thirty-second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.