Materials Data on Li4Mn3Cl10 by Materials Project

Abstract

Li4Mn3Cl10 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra and edges with six MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.55–2.63 Å. In the second Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Li–Cl bond distances ranging from 2.39–2.45 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with four LiCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with five MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.58–2.60 Å. In the fourth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with three LiCl6 octahedra and corners with nine MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–Cl bond distances ranging from 2.40–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are two shorter (2.39 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the sixth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are four shorter (2.58 Å) and two longer (2.61 Å) Li–Cl bond lengths. In the seventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four equivalent MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.57–2.60 Å. In the eighth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Li–Cl bond distances ranging from 2.39–2.46 Å. In the ninth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Li–Cl bond distances ranging from 2.37–2.43 Å. In the tenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.57–2.61 Å. In the eleventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four equivalent MnCl6 octahedra. There are two shorter (2.57 Å) and four longer (2.59 Å) Li–Cl bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Li–Cl bond distances ranging from 2.39–2.45 Å. In the thirteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.55–2.63 Å. In the fourteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with five LiCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with five MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.54–2.64 Å. In the fifteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Li–Cl bond distances ranging from 2.39–2.48 Å. In the sixteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with three LiCl6 octahedra and corners with nine MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Li–Cl bond distances ranging from 2.40–2.48 Å. There are seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.48–2.64 Å. In the second Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with four LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.48–2.59 Å. In the third Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.47–2.65 Å. In the fourth Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.48–2.64 Å. In the fifth Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two equivalent MnCl6 octahedra, and edges with four LiCl6 octahedra. There are two shorter (2.50 Å) and four longer (2.58 Å) Mn–Cl bond lengths. In the sixth Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two equivalent MnCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.50–2.58 Å. In the seventh Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with five LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.49–2.64 Å. There are thirty inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Mn2+ atoms. In the fifth Cl1- site, Cl1- is bonded to two Li1+ and two Mn2+ atoms to form distorted ClLi2Mn2 trigonal pyramids that share corners with two ClLiMn3 trigonal pyramids and edges with three ClLi2Mn2 trigonal pyramids. In the sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn2+ atoms. In the eighth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form distorted ClLi2Mn2 trigonal pyramids that share corners with three ClLi2Mn2 trigonal pyramids and edges with three ClLiMn3 trigonal pyramids. In the ninth Cl1- site, Cl1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing ClLiMn3 trigonal pyramids. In the tenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the eleventh Cl1- site, Cl1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Mn trigonal pyramids. In the twelfth Cl1- site, Cl1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Mn trigonal pyramids. In the thirteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the seventeenth Cl1- site, Cl1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Mn trigonal pyramids. In the eighteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twentieth Cl1- site, Cl1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Mn trigonal pyramids. In the twenty-first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twenty-second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twenty-third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Mn2+ atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mn2+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Mn2+ atom. In the twenty-seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twenty-eighth Cl1- site, Cl1- is bonded to two Li1+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing ClLi2Mn2 trigonal pyramids. In the twenty-ninth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form distorted edge-sharing ClLi2Mn2 trigonal pyramids. In the thirtieth Cl1- site, Cl1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing ClLiMn3 trigonal pyramids.