Materials Data on Li2SeO4 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1705779· OSTI ID:1705779

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 to four O2- atoms to form LiO4 trigonal pyramids that share corners with three SeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with three SeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the third Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the fourth 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 1.94–2.55 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, corners with two SeO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the sixth 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 1.92–2.56 Å. In the seventh 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 2.00–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SeO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.99–2.14 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, corners with two SeO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.13 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. All Li–O bond lengths are 2.02 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SeO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.09 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 and corners with two LiO4 trigonal pyramids. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with two LiO4 trigonal pyramids. There are a spread of Se–O bond distances ranging from 1.65–1.69 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 and corners with three LiO4 trigonal pyramids. There are a spread of Se–O bond distances ranging from 1.65–1.70 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 and corners with three LiO4 trigonal pyramids. There are a spread of Se–O bond distances ranging from 1.65–1.70 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 distorted T-shaped geometry to two 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 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. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded to three Li1+ and one Se6+ atom to form distorted edge-sharing OLi3Se tetrahedra. In the eighth O2- site, O2- is bonded in a distorted water-like 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 3-coordinate geometry to two Li1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a water-like 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 distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Se6+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the twentieth O2- site, O2- is bonded to three Li1+ and one Se6+ atom to form distorted edge-sharing OLi3Se trigonal pyramids. 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 in a trigonal planar geometry to two Li1+ and one Se6+ atom. 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 distorted trigonal planar geometry to two Li1+ and one Se6+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1705779
• Report Number(s): mp-1181148
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-O-Se
Li2SeO4
crystal structure