DOE OSTI2020
K4Li7Mn2O8 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 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.55–2.90 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.84 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.86 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.79 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.82 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.88 Å. In the seventh K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.63–2.78 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.90 Å. There are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) Li–O bond length. In the second 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 1.92–2.36 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.15 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.15 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 1.92–2.30 Å. In the seventh Li1+ site, Li1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) Li–O bond length. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.06–2.13 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.16 Å. In the tenth 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 1.93–2.35 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.08 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two MnO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.08–2.10 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO4 tetrahedra, an edgeedge with one MnO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.09 Å. In the fourteenth 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 1.94–2.29 Å. There are four inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.15 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.16 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.14 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.16 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, four Li1+, and one Mn+2.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, three Li1+, and one Mn+2.50+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, four Li1+, and one Mn+2.50+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Mn+2.50+ atom. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, four Li1+, and one Mn+2.50+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Mn+2.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, three Li1+, and one Mn+2.50+ atom. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to two K1+, four Li1+, and one Mn+2.50+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, three Li1+, and one Mn+2.50+ atom.