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DOE OSTI2020

Materials Data on Li4SeO5 by Materials Project

Li4SeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share a cornercorner with one SeO5 trigonal bipyramid, corners with seven LiO5 trigonal bipyramids, edges with two equivalent SeO5 trigonal bipyramids, and edges with four LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.09 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with three equivalent SeO5 trigonal bipyramids, corners with five LiO5 trigonal bipyramids, an edgeedge with one SeO5 trigonal bipyramid, and edges with five LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.20 Å. Se6+ is bonded to five O2- atoms to form SeO5 trigonal bipyramids that share corners with eight LiO5 trigonal bipyramids and edges with six LiO5 trigonal bipyramids. There are a spread of Se–O bond distances ranging from 1.74–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and one Se6+ atom to form a mixture of edge and corner-sharing OLi4Se trigonal bipyramids. In the second O2- site, O2- is bonded to four Li1+ and one Se6+ atom to form a mixture of edge and corner-sharing OLi4Se trigonal bipyramids. In the third O2- site, O2- is bonded to four Li1+ and one Se6+ atom to form a mixture of edge and corner-sharing OLi4Se trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SeO4 by Materials Project

Li2SeO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two 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 equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 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 equivalent SeO4 tetrahedra. There is three shorter (1.98 Å) and one longer (2.00 Å) Li–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with eight LiO4 tetrahedra. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SeO4 by Materials Project

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 1.93–2.39 Å. In the second 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 1.93–2.41 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.69 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.09 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.69 Å. In the seventh 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 1.93–2.74 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 2.01–2.32 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.09 Å) Li–O bond lengths. In the tenth 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 1.99–2.72 Å. In the eleventh 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 1.94–2.59 Å. In the twelfth 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 2.00–2.32 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 two LiO4 tetrahedra. 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. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the fourth 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 1.72–1.76 Å. In the fifth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the sixth 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 1.71–1.76 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one O2- atom. The O–O bond length is 1.25 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one Se6+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the twentieth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one Se6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SeO4 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SeO4 by Materials Project

Li2SeO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two 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 equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SeO4 by Materials Project

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 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.73 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SeO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.26 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.15 Å. In the seventh 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 1.96–2.44 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–1.94 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SeO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the eleventh 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 2.00–2.52 Å. In the twelfth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–1.94 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 a cornercorner with one LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There is two shorter (1.67 Å) and two 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 1.71–1.77 Å. In the fourth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Se–O bond distances ranging from 1.66–1.70 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 1.71–1.77 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 and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to three Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded to three Li1+ and one Se6+ atom to form distorted edge-sharing OLi3Se tetrahedra. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one 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 2-coordinate geometry to one Li1+ and one O2- atom. The O–O bond length is 1.24 Å. In the ninth O2- site, O2- is bonded in a 2-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 2-coordinate geometry to one Li1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a trigonal planar 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 2-coordinate geometry to two Li1+ and one Se6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the nineteenth O2- site, O2- is bonded in an L-shaped geometry to one 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 trigonal planar geometry to two Li1+ and one Se6+ atom. In the twenty-second O2- site, O2- is bonded to three Li1+ and one Se6+ atom to form edge-sharing OLi3Se tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal planar 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(SeO3)2 by Materials Project

Li(SeO3)2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one Li(SeO3)2 sheet oriented in the (0, 1, 0) direction. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.64–1.84 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.85 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Li and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Li and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSeO3 by Materials Project

LiSeO3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li is bonded to four O atoms to form corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two equivalent Li and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Li and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one Se atom.

36 MATERIALS SCIENCE↗