Materials Data on Li(SeO3)2 by Materials Project

doi:10.17188/1717244

Title: Materials Data on Li(SeO3)2 by Materials Project

Dataset
Other Related Research

Abstract

Li(SeO3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with five SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.14 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 and corners with two equivalent SeO4 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 to four O atoms to form distorted SeO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra and corners with three equivalent LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.65–2.44 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to 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 distorted bent 120 degrees geometry to two Se atoms. In the fourthmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-11

Other Number(s):: mp-1188173

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; Li(SeO3)2; Li-O-Se

OSTI Identifier:: 1717244

DOI:: https://doi.org/10.17188/1717244

Citation Formats


                    The Materials Project. Materials Data on Li(SeO3)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1717244.

Copy to clipboard


                    The Materials Project. Materials Data on Li(SeO3)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1717244

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on Li(SeO3)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1717244.  https://www.osti.gov/servlets/purl/1717244. Pub date:Fri Jan 11 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1717244,

  title        = {Materials Data on Li(SeO3)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Li(SeO3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with five SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.14 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 and corners with two equivalent SeO4 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 to four O atoms to form distorted SeO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra and corners with three equivalent LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.65–2.44 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to 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 distorted bent 120 degrees geometry to two Se atoms. 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 120 degrees geometry to one Li and one Se atom. In the sixth O site, O is bonded in a trigonal planar geometry to one Li and two Se atoms.},

  doi          = {10.17188/1717244},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1717244

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Li(SeO3)2 by Materials Project

Dataset The 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 themore »« less
Materials Data on Sr2Co(SeO3)3 (SG:2) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on Mn(SeO3)2 (SG:14) by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on CuH2(SeO3)2 by Materials Project

Dataset The Materials Project

CuH2(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.51 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bondedmore »« less
Materials Data on RbH3(SeO3)2 by Materials Project

Dataset The Materials Project

RbH3(SeO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.33 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bondmore »« less

Similar Records