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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiMnSe2 by Materials Project

LiMnSe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Li1+ is bonded to six Se2- atoms to form distorted LiSe6 octahedra that share corners with six equivalent MnSe4 tetrahedra, edges with six equivalent LiSe6 octahedra, and edges with three equivalent MnSe4 tetrahedra. There are three shorter (2.56 Å) and three longer (3.16 Å) Li–Se bond lengths. Mn3+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent LiSe6 octahedra, corners with six equivalent MnSe4 tetrahedra, and edges with three equivalent LiSe6 octahedra. The corner-sharing octahedra tilt angles range from 20–64°. There are one shorter (2.31 Å) and three longer (2.51 Å) Mn–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Li1+ and one Mn3+ atom to form SeLi3Mn tetrahedra that share corners with six equivalent SeLi3Mn3 octahedra, corners with six equivalent SeLi3Mn tetrahedra, and edges with three equivalent SeLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 18–67°. In the second Se2- site, Se2- is bonded to three equivalent Li1+ and three equivalent Mn3+ atoms to form distorted SeLi3Mn3 octahedra that share corners with six equivalent SeLi3Mn tetrahedra, edges with six equivalent SeLi3Mn3 octahedra, and edges with three equivalent SeLi3Mn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn9Se10 by Materials Project

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°.

36 MATERIALS SCIENCE↗