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DOE OSTI · 1283166

Materials Data on LiMn9Se10 by Materials Project

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Abstract

LiMn9Se10 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with six MnSe6 octahedra and edges with twelve MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Li–Se bond lengths are 2.72 Å. There are five inequivalent Mn+2.11+ sites. In the first Mn+2.11+ site, Mn+2.11+ is bonded to six Se2- atoms to form MnSe6 octahedra that share a cornercorner with one LiSe6 octahedra, corners with five MnSe6 octahedra, an edgeedge with one LiSe6 octahedra, and edges with eleven MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–Se bond distances ranging from 2.66–2.71 Å. In the second Mn+2.11+ site, Mn+2.11+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent LiSe6 octahedra, corners with four MnSe6 octahedra, an edgeedge with one LiSe6 octahedra, and edges with eleven MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–Se bond distances ranging from 2.66–2.71 Å. In the third Mn+2.11+ site, Mn+2.11+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with six MnSe6 octahedra, edges with two equivalent LiSe6 octahedra, and edges with ten MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–Se bond distances ranging from 2.68–2.70 Å. In the fourth Mn+2.11+ site, Mn+2.11+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with six MnSe6 octahedra, edges with two equivalent LiSe6 octahedra, and edges with ten MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.69 Å) and two longer (2.70 Å) Mn–Se bond lengths. In the fifth Mn+2.11+ site, Mn+2.11+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with six MnSe6 octahedra, an edgeedge with one LiSe6 octahedra, and edges with eleven MnSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mn–Se bond distances ranging from 2.68–2.70 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Li1+ and five Mn+2.11+ atoms to form SeLiMn5 octahedra that share corners with six SeMn6 octahedra and edges with twelve SeLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to six Mn+2.11+ atoms to form SeMn6 octahedra that share corners with six SeMn6 octahedra and edges with twelve SeLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se2- site, Se2- is bonded to one Li1+ and five Mn+2.11+ atoms to form SeLiMn5 octahedra that share corners with six SeMn6 octahedra and edges with twelve SeLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth Se2- site, Se2- is bonded to one Li1+ and five Mn+2.11+ atoms to form a mixture of corner and edge-sharing SeLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth Se2- site, Se2- is bonded to six Mn+2.11+ atoms to form SeMn6 octahedra that share corners with six SeMn6 octahedra and edges with twelve SeLiMn5 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

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36 MATERIALS SCIENCEcrystal structureLi-Mn-SeLiMn9Se10

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2020-04-30. Materials Data on LiMn9Se10 by Materials Project. https://doi.org/10.17188/1283166

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