DOI: 10.17188/1302608
title: Materials Data on Li3Y14Ti14(S2O5)7 by Materials Project

description: Li3Y14Ti14(S2O5)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.89 Å) and two longer (2.11 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.11 Å. There are seven inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.86–2.90 Å. There are a spread of Y–O bond distances ranging from 2.43–2.45 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.86–2.90 Å. There are three shorter (2.43 Å) and one longer (2.45 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.95 Å. There are a spread of Y–O bond distances ranging from 2.41–2.54 Å. In the fourth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.85–2.97 Å. There are a spread of Y–O bond distances ranging from 2.42–2.51 Å. In the fifth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.83–2.95 Å. There are a spread of Y–O bond distances ranging from 2.40–2.54 Å. In the sixth Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.95 Å. There are a spread of Y–O bond distances ranging from 2.41–2.53 Å. In the seventh Y3+ site, Y3+ is bonded in a 9-coordinate geometry to five S2- and four O2- atoms. There are a spread of Y–S bond distances ranging from 2.84–2.90 Å. There are a spread of Y–O bond distances ranging from 2.42–2.54 Å. There are seven inequivalent Ti+3.79+ sites. In the first Ti+3.79+ site, Ti+3.79+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.78 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.01 Å. In the second Ti+3.79+ site, Ti+3.79+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.79 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.00 Å. In the third Ti+3.79+ site, Ti+3.79+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.00 Å. In the fourth Ti+3.79+ site, Ti+3.79+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.87–2.01 Å. In the fifth Ti+3.79+ site, Ti+3.79+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.78 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.00 Å. In the sixth Ti+3.79+ site, Ti+3.79+ is bonded to one S2- and five O2- atoms to form distorted corner-sharing TiSO5 trigonal bipyramids. The Ti–S bond length is 2.77 Å. There are a spread of Ti–O bond distances ranging from 1.86–2.00 Å. In the seventh Ti+3.79+ site, Ti+3.79+ is bonded in a 5-coordinate geometry to one S2- and five O2- atoms. The Ti–S bond length is 2.85 Å. There is one shorter (1.82 Å) and four longer (1.98 Å) Ti–O bond length. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.79+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.79+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.79+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.79+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.79+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.79+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Y3+ and one Ti+3.79+ atom. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.79+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.79+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.79+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.79+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.79+ atoms. In the sixth O2- site, O2- is bonded to one Li1+, two Y3+, and two Ti+3.79+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.79+ atoms. In the eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Ti+3.79+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.79+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two Y3+, and two Ti+3.79+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.79+ atoms. In the twelfth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Ti+3.79+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+, two Y3+, and two Ti+3.79+ atoms to form distorted corner-sharing OLiY2Ti2 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Ti+3.79+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.79+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.79+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Ti+3.79+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two equivalent Ti+3.79+ atoms.