Materials Data on Li8Mn13Fe3O32 by Materials Project

Dataset · Thu Jun 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1300733· OSTI ID:1300733

Li8Mn13Fe3O32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. There are thirteen inequivalent Mn+3.62+ sites. In the first Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. In the second Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. In the third Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. In the fourth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fifth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the sixth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the seventh Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.16 Å. In the eighth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the ninth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the tenth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the eleventh Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the twelfth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the thirteenth Mn+3.62+ site, Mn+3.62+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Mn–O bond length. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with two OLiMn3 tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and edges with two OLiMn2Fe trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn+3.62+, and one Fe3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn3 tetrahedra, corners with four OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with three OLiMn3 tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and edges with two OLiMn2Fe tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn2Fe tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form distorted OLiMn3 tetrahedra that share corners with three OLiMn3 tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Mn+3.62+ atoms to form distorted OLiMn3 tetrahedra that share corners with two OLiMn3 tetrahedra, corners with five OLiMn2Fe trigonal pyramids, and an edgeedge with one OLiMn3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form distorted OLiMn2Fe trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with four OLiMn2Fe trigonal pyramids, and edges with two OLiMn2Fe trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.62+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2Fe trigonal pyramids. In the thirtieth O2- site, O2- is bonded to one Li1+, two Mn+3.62+, and one Fe3+ atom to form distorted OLi

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1300733
• Report Number(s): mp-771651
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Li-Mn-O
Li8Mn13Fe3O32
crystal structure