Materials Data on Li10Mg7Cl24 by Materials Project

Abstract

Li10Mg7Cl24 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty 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 MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.53–2.64 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 MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Li–Cl bond distances ranging from 2.37–2.45 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 MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.54–2.61 Å. In the fourth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are two shorter (2.38 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the fifth 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 MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.56–2.63 Å. In the sixth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with three LiCl6 octahedra and corners with nine MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Li–Cl bond distances ranging from 2.38–2.49 Å. 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 MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.56–2.60 Å. In the eighth 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 MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.56–2.60 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 MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Li–Cl bond distances ranging from 2.37–2.45 Å. In the tenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Li–Cl bond distances ranging from 2.38–2.46 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 MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.56–2.60 Å. 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 MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Li–Cl bond distances ranging from 2.36–2.44 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 MgCl6 octahedra. There are four shorter (2.56 Å) and two longer (2.60 Å) Li–Cl bond lengths. In the fourteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are two shorter (2.38 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the fifteenth 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 MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.56–2.60 Å. In the sixteenth 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 MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.53–2.65 Å. In the seventeenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are two shorter (2.37 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the eighteenth 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 MgCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.52–2.66 Å. In the nineteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Li–Cl bond distances ranging from 2.37–2.50 Å. In the twentieth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with three LiCl6 octahedra and corners with nine MgCl6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Li–Cl bond distances ranging from 2.39–2.50 Å. There are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four MgCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.47–2.61 Å. In the second Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with four LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three MgCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.48–2.56 Å. In the third Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MgCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.46–2.64 Å. In the fourth Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two equivalent MgCl6 octahedra, and edges with four LiCl6 octahedra. There are two shorter (2.49 Å) and four longer (2.55 Å) Mg–Cl bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two equivalent MgCl6 octahedra, and edges with four LiCl6 octahedra. There are two shorter (2.49 Å) and four longer (2.55 Å) Mg–Cl bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two equivalent MgCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.49–2.56 Å. In the seventh Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with five LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three MgCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.47–2.61 Å. In the eighth Mg2+ site, Mg2+ is bonded to six Cl1- atoms to form MgCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MgCl6 octahedra. There are a spread of Mg–Cl bond distances ranging from 2.46–2.62 Å. There are thirty-six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mg2+ atoms. In the fourth Cl1- site, Cl1- is bonded to two Li1+ and two Mg2+ atoms to form a mixture of distorted corner and edge-sharing ClLi2Mg2 trigonal pyramids. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Mg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mg2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the eighth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent Mg2+ atoms to form a mixture of distorted corner and edge-sharing ClLi2Mg2 trigonal pyramids. In the ninth Cl1- site, Cl1- is bonded to one Li1+ and three Mg2+ atoms to form a mixture of distorted corner and edge-sharing ClLiMg3 trigonal pyramids. In the tenth Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the eleventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the fourteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the seventeenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the eighteenth Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the nineteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twentieth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-second Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the twenty-third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded to three Li1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing ClLi3Mg trigonal pyramids. In the twenty-sixth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mg2+ atoms. In the twenty-eighth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Mg2+ atom. In the twenty-ninth