Materials Data on K4Li5Cr2O8 by Materials Project

Abstract

K4Li5Cr2O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.03 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.22 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.96 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.75–2.97 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.10 Å. In the sixth K1+ site, K1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.25 Å. In the seventh K1+ site, K1+ is bonded in a 1-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.97 Å. In the eighth K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both K–O bond lengths are 2.70 Å. There are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, corners with two CrO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.18 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent CrO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent CrO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the fifth 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 1.99–2.20 Å. In the sixth 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 1.91–2.17 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two CrO4 tetrahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent CrO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the ninth 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 1.87–2.31 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two CrO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.17 Å. There are four inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with three LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.89–1.96 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.78–1.84 Å. In the third Cr+3.50+ site, Cr+3.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.89–1.96 Å. In the fourth Cr+3.50+ site, Cr+3.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.78–1.88 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two K1+, three Li1+, and one Cr+3.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+, three Li1+, and one Cr+3.50+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, two Li1+, and one Cr+3.50+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Li1+, and one Cr+3.50+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Li1+, and one Cr+3.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+3.50+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to three K1+, three Li1+, and one Cr+3.50+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, four Li1+, and one Cr+3.50+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, four Li1+, and one Cr+3.50+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one Cr+3.50+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three K1+, two Li1+, and one Cr+3.50+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one Cr+3.50+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to four K1+, two Li1+, and one Cr+3.50+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, four Li1+, and one Cr+3.50+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to four K1+, two Li1+, and one Cr+3.50+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two K1+, three Li1+, and one Cr+3.50+ atom.