DOI: 10.17188/1291923
title: Materials Data on Li7Mn11(Si3O16)2 by Materials Project

description: Li7Mn11(Si3O16)2 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three SiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with four MnO6 octahedra, and corners with five SiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–72°. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with three MnO6 octahedra, and corners with six SiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–75°. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with five SiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra, corners with four SiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–75°. There are three shorter (2.02 Å) and one longer (2.04 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three SiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.24 Å. There are eleven inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three LiO6 octahedra, corners with four SiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–72°. There are a spread of Mn–O bond distances ranging from 2.00–2.04 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two LiO6 octahedra, and edges with three SiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.03 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three LiO6 octahedra, corners with four MnO6 octahedra, and corners with five SiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–79°. There are a spread of Mn–O bond distances ranging from 2.01–2.08 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three LiO6 octahedra, corners with four SiO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–76°. There are two shorter (2.03 Å) and two longer (2.05 Å) Mn–O bond lengths. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two SiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two SiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.16 Å. In the seventh Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three LiO6 octahedra, corners with three SiO6 octahedra, and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Mn–O bond distances ranging from 1.98–2.06 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two SiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.00 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one SiO6 octahedra, edges with two LiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two SiO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. In the eleventh Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three LiO6 octahedra, corners with four MnO6 octahedra, and corners with five SiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–77°. There are three shorter (2.04 Å) and one longer (2.06 Å) Mn–O bond lengths. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.76–1.89 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two LiO6 octahedra, and edges with three SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.76–1.93 Å. In the third Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.76–1.90 Å. In the fourth Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four MnO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.75–1.93 Å. In the fifth Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with two SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.73–1.92 Å. In the sixth Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two LiO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one SiO6 octahedra, edges with two LiO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Si–O bond distances ranging from 1.74–1.93 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Mn3+, and one Si4+ atom to form distorted OLi2MnSi trigonal pyramids that share a cornercorner with one OMnSi3 tetrahedra and corners with nine OLiMnSi2 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn3+, and two Si4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Li1+ and two Si4+ atoms to form distorted OLi2Si2 trigonal pyramids that share a cornercorner with one OMnSi3 tetrahedra, corners with seven OLiMnSi2 trigonal pyramids, and an edgeedge with one OLi2MnSi trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, one Mn3+, and two Si4+ atoms to form distorted OLiMnSi2 trigonal pyramids that share corners with seven OLi2Si2 trigonal pyramids, an edgeedge with one OMnSi3 tetrahedra, and edges with two OLiMnSi2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, two Mn3+, and one Si4+ atom to form distorted OLiMn2Si trigonal pyramids that share a cornercorner with one OMnSi3 tetrahedra, corners with five OLi2MnSi trigonal pyramids, and edges with two OLiMn2Si trigonal pyramids. In the seventh O2- site, O2- is bonded to one Mn3+ and three Si4+ atoms to form distorted OMnSi3 tetrahedra that share corners with seven OLi2MnSi trigonal pyramids and edges with three OLiMnSi2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, one Mn3+, and two Si4+ atoms to form distorted OLiMnSi2 trigonal pyramids that share corners with six OLi2Si2 trigonal pyramids and edges with two OLiMn2Si trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, one Mn3+, and two Si4+ atoms to form distorted OLiMnSi2 trigonal pyramids that share corners with seven OLiMn2Si trigonal pyramids, an edgeedge with one OMnSi3 tetrahedra, and edges with two OLiMnSi2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn3+, and two Si4+ atoms to form distorted OLiMnSi2 trigonal pyramids that share corners with six OLi2MnSi trigonal pyramids, an edgeedge with one OMnSi3 tetrahedra, and edges with two OLiMnSi2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Mn3+, and one Si4+ atom to form distorted OLiMn2Si trigonal pyramids that share corners with seven OLiMnSi2 trigonal pyramids and edges with two OLiMn2Si trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+, one Mn3+, and one Si4+ atom to form distorted OLi2MnSi trigonal pyramids that share a cornercorner with one OMnSi3 tetrahedra and corners with eight OLiMnSi2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Li1+ and two Si4+ atoms to form distorted OLi2Si2 trigonal pyramids that share corners with eight OLiMnSi2 trigonal pyramids and an edgeedge with one OLi2MnSi trigonal pyramid. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Mn3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded to two Li1+, one Mn3+, and one Si4+ atom to form distorted OLi2MnSi trigonal pyramids that share corners with nine OLiMnSi2 trigonal pyramids and an edgeedge with one OLi2Si2 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Mn3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn3+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn3+, and