DOI: 10.17188/1281494
title: Materials Data on Li2SeO4 by Materials Project

description: Li2SeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.45 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.85 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two SeO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.65 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one SeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SeO4 tetrahedra and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one SeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. In the ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.22 Å. In the tenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.49 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.56 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three SeO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. There are six inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three LiO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the third Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the fourth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the fifth Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.74 Å. In the sixth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one O2- atom. The O–O bond length is 1.27 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the seventeenth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom.