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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiMoO2 by Materials Project

LiMoO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent MoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Li–O bond lengths are 2.27 Å. Mo3+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Mo–O bond lengths are 2.19 Å. O2- is bonded to three equivalent Li1+ and three equivalent Mo3+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMoO2 by Materials Project

LiMoO2 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent MoO6 octahedra, corners with eight equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four equivalent MoO6 octahedra, and faces with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Li–O bond distances ranging from 2.08–2.31 Å. Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with eight equivalent MoO6 octahedra, edges with two equivalent MoO6 octahedra, edges with four equivalent LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are three shorter (2.18 Å) and three longer (2.19 Å) Mo–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Mo3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three equivalent Li1+ and three equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11(MoO2)12 by Materials Project

Li11(MoO2)12 crystallizes in the triclinic P-1 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 LiO6 octahedra that share corners with six MoO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 2.19–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.22–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.22–2.28 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.11–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Li–O bond distances ranging from 2.14–2.49 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.22–2.35 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.16–2.34 Å. There are six inequivalent Mo+3.08+ sites. In the first Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mo–O bond distances ranging from 2.12–2.22 Å. In the second Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five LiO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Mo–O bond distances ranging from 2.14–2.21 Å. In the third Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with five LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mo–O bond distances ranging from 2.13–2.21 Å. In the fourth Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Mo–O bond distances ranging from 2.17–2.21 Å. In the fifth Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with five LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mo–O bond distances ranging from 2.17–2.23 Å. In the sixth Mo+3.08+ site, Mo+3.08+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mo–O bond distances ranging from 2.12–2.17 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Mo+3.08+ atoms to form OLi2Mo3 square pyramids that share corners with four OLi3Mo3 octahedra, corners with five OLi2Mo3 square pyramids, and edges with eight OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the second O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with four OLi3Mo3 octahedra, corners with two OLi2Mo3 square pyramids, edges with ten OLi3Mo3 octahedra, and edges with two equivalent OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with four OLi3Mo3 octahedra, corners with two OLi2Mo3 square pyramids, edges with ten OLi3Mo3 octahedra, and edges with two OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with four OLi3Mo3 octahedra, corners with two OLi2Mo3 square pyramids, edges with ten OLi3Mo3 octahedra, and edges with two OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with four OLi3Mo3 octahedra, corners with two OLi2Mo3 square pyramids, edges with eleven OLi3Mo3 octahedra, and an edgeedge with one OLi2Mo3 square pyramid. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to two Li1+ and three Mo+3.08+ atoms to form OLi2Mo3 square pyramids that share corners with four OLi3Mo3 octahedra, corners with five OLi2Mo3 square pyramids, edges with seven OLi3Mo3 octahedra, and an edgeedge with one OLi2Mo3 square pyramid. The corner-sharing octahedra tilt angles range from 3–7°. In the seventh O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with five OLi3Mo3 octahedra, a cornercorner with one OLi2Mo3 square pyramid, edges with eight OLi3Mo3 octahedra, and edges with four OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–8°. In the eighth O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with five OLi3Mo3 octahedra, a cornercorner with one OLi2Mo3 square pyramid, edges with eight OLi3Mo3 octahedra, and edges with four OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–10°. In the ninth O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with five OLi3Mo3 octahedra, a cornercorner with one OLi2Mo3 square pyramid, edges with nine OLi3Mo3 octahedra, and edges with three OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–10°. In the tenth O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with five OLi3Mo3 octahedra, a cornercorner with one OLi2Mo3 square pyramid, edges with eleven OLi3Mo3 octahedra, and an edgeedge with one OLi2Mo3 square pyramid. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Mo+3.08+ atoms to form OLi3Mo3 octahedra that share corners with five OLi3Mo3 octahedra, a cornercorner with one OLi2Mo3 square pyramid, edges with eight OLi3Mo3 octahedra, and edges with four OLi2Mo3 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to two Li1+ and three Mo+3.08+ atoms to form OLi2Mo3 square pyramids that share corners with five OLi3Mo3 octahedra, corners with four OLi2Mo3 square pyramids, and edges with eight OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°.

36 MATERIALS SCIENCE↗