Materials Data on Li11Y14Ti14(S2O5)7 by Materials Project

Abstract

Li11Y14Ti14(S2O5)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the second Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.08 Å. In the third Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the fourth Li site, Li is bonded in a square co-planar geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.07 Å) Li–O bond lengths. In the fifth Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the sixth Li site, Li is bonded in a square co-planar geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. There are seven inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.88–2.98 Å. There are a spread of Y–O bond distances ranging from 2.41–2.51 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.89–2.98 Å. There are a spread of Y–O bond distances ranging from 2.39–2.52 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.88–2.98 Å. There are a spread of Y–O bond distances ranging from 2.41–2.51 Å. In the fourth Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are one shorter (2.90 Å) and four longer (2.95 Å) Y–S bond lengths. There are two shorter (2.49 Å) and two longer (2.50 Å) Y–O bond lengths. In the fifth Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.89–2.97 Å. There are a spread of Y–O bond distances ranging from 2.40–2.52 Å. In the sixth Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.89–2.97 Å. There are a spread of Y–O bond distances ranging from 2.40–2.52 Å. In the seventh Y site, Y is bonded in a 9-coordinate geometry to five S and four O atoms. There are a spread of Y–S bond distances ranging from 2.86–2.99 Å. There are a spread of Y–O bond distances ranging from 2.40–2.53 Å. There are seven inequivalent Ti sites. In the first Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. The Ti–S bond length is 2.49 Å. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. In the second Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. The Ti–S bond length is 2.50 Å. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. In the third Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. The Ti–S bond length is 2.54 Å. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the fourth Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. The Ti–S bond length is 2.54 Å. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the fifth Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. The Ti–S bond length is 2.54 Å. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the sixth Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 square pyramids. The corner-sharing octahedra tilt angles range from 6–16°. The Ti–S bond length is 2.60 Å. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the seventh Ti site, Ti is bonded to one S and five O atoms to form distorted corner-sharing TiSO5 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. The Ti–S bond length is 2.54 Å. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are seven inequivalent S sites. In the first S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the second S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the third S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the fourth S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the fifth S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the sixth S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. In the seventh S site, S is bonded in a 6-coordinate geometry to five Y and one Ti atom. There are eighteen inequivalent O sites. In the first O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, an edgeedge with one OLi3Ti2 square pyramid, and edges with three OLiY2Ti2 trigonal bipyramids. In the second O site, O is bonded in a see-saw-like geometry to two Y and two Ti atoms. In the third O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, edges with two OLi3Ti2 square pyramids, and edges with three OLiY2Ti2 trigonal bipyramids. In the fourth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, an edgeedge with one OLi3Ti2 square pyramid, and edges with three OLiY2Ti2 trigonal bipyramids. In the fifth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with three OLiY2Ti2 trigonal bipyramids, edges with two equivalent OLi4Ti2 octahedra, and edges with four OLiY2Ti2 trigonal bipyramids. In the sixth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, an edgeedge with one OLi3Ti2 square pyramid, and edges with three OLiY2Ti2 trigonal bipyramids. In the seventh O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, an edgeedge with one OLi3Ti2 square pyramid, and edges with three OLiY2Ti2 trigonal bipyramids. In the eighth O site, O is bonded to four Li and two Ti atoms to form OLi4Ti2 octahedra that share a cornercorner with one OLi4Ti2 octahedra, corners with two OLi3Ti2 square pyramids, and edges with eight OLiY2Ti2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the ninth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with five OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, and edges with two OLiY2Ti2 trigonal bipyramids. In the tenth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, edges with two OLi3Ti2 square pyramids, and edges with three OLiY2Ti2 trigonal bipyramids. In the eleventh O site, O is bonded to three Li and two Ti atoms to form OLi3Ti2 square pyramids that share a cornercorner with one OLi4Ti2 octahedra, corners with two equivalent OLi3Ti2 square pyramids, and edges with six OLiY2Ti2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the twelfth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with five OLiY2Ti2 trigonal bipyramids, an edgeedge with one OLi4Ti2 octahedra, and edges with two OLiY2Ti2 trigonal bipyramids. In the thirteenth O site, O is bonded in a see-saw-like geometry to two Y and two Ti atoms. In the fourteenth O site, O is bonded in a see-saw-like geometry to two Y and two Ti atoms. In the fifteenth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, edges with two OLi3Ti2 square pyramids, and edges with three OLiY2Ti2 trigonal bipyramids. In the sixteenth O site, O is bonded to one Li, two Y, and two Ti atoms to form OLiY2Ti2 trigonal bipyramids that share corners with four OLiY2Ti2 trigonal bipyramids, edges with two OLi3Ti2 square pyramids, and edges with three OLiY2Ti2 trigonal bipyramids. In the seventeenth O site, O is bonded to three Li and two Ti atoms to form OLi3Ti2 square pyramids that share a cornercorner with one OLi4Ti2 octahedra, corners with two equivalent OLi3Ti2 square pyramids, and edges with six OLiY2Ti2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. In the eighteenth O site, O is bonded in a square co-planar geometry to two equivalent Li and two equivalent Ti atoms.