Materials Data on Er2MgS4 by Materials Project

doi:10.17188/1740682

Title: Materials Data on Er2MgS4 by Materials Project

Dataset
Other Related Research

Abstract

MgEr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–S bond lengths are 2.51 Å. Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent ErS6 octahedra. All Er–S bond lengths are 2.72 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Er3+ atoms.

Authors:: The Materials Project

Publication Date:: 2020-04-29

Other Number(s):: mp-1232129

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; Er2MgS4; Er-Mg-S

OSTI Identifier:: 1740682

DOI:: https://doi.org/10.17188/1740682

Citation Formats


                    The Materials Project. Materials Data on Er2MgS4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1740682.

Copy to clipboard


                    The Materials Project. Materials Data on Er2MgS4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1740682

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Er2MgS4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1740682.  https://www.osti.gov/servlets/purl/1740682. Pub date:Wed Apr 29 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1740682,

  title        = {Materials Data on Er2MgS4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgEr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent ErS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–S bond lengths are 2.51 Å. Er3+ is bonded to six equivalent S2- atoms to form ErS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent ErS6 octahedra. All Er–S bond lengths are 2.72 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Er3+ atoms.},

  doi          = {10.17188/1740682},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1740682

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Er2MgS4 by Materials Project

Dataset The Materials Project

MgEr2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six ErS6 octahedra and edges with three ErS6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Mg–S bond distances ranging from 2.39–2.48 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with four equivalent ErS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four ErS6more »« less
Materials Data on Er2MgS4 by Materials Project

Dataset The Materials Project

MgEr2S4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with four equivalent ErS7 pentagonal bipyramids, edges with two equivalent MgS6 octahedra, edges with three equivalent ErS6 octahedra, and edges with three equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Mg–S bond distances ranging from 2.54–2.65 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7more »« less
Materials Data on Er2MgS4 by Materials Project

Dataset The Materials Project

MgEr2S4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent S2- atoms. There are four shorter (2.60 Å) and four longer (3.12 Å) Mg–S bond lengths. Er3+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of Er–S bond distances ranging from 2.68–3.09 Å. S2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Er3+ atoms.
Materials Data on Er2MgS4 by Materials Project

Dataset The Materials Project

MgEr2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five S2- atoms to form MgS5 square pyramids that share corners with four ErS6 octahedra, edges with four ErS6 octahedra, and edges with four equivalent MgS5 square pyramids. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mg–S bond distances ranging from 2.58–2.66 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent MgS5 squaremore »« less
Materials Data on Er2MgS4 by Materials Project

Dataset The Materials Project

MgEr2S4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgEr2S4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share a cornercorner with one MgS6 octahedra, corners with two equivalent ErS6 octahedra, and corners with six ErS4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Mg–S bond distances ranging from 2.44–2.48 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms tomore »« less

Similar Records