Materials Data on Li2MoO4 by Materials Project

Abstract

Li2MoO4 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There is three shorter (1.98 Å) and one longer (2.00 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.00 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four MoO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. There are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.79–1.81 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. All Mo–O bond lengths are 1.80 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. There is one shorter (1.79 Å) and three longer (1.80 Å) Mo–O bond length. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. All Mo–O bond lengths are 1.80 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with eight LiO4 tetrahedra. There is two shorter (1.79 Å) and two longer (1.80 Å) Mo–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Mo6+ atom.