Materials Data on Er2MgSe4 by Materials Project

doi:10.17188/1672244

Title: Materials Data on Er2MgSe4 by Materials Project

Dataset
Other Related Research

Abstract

MgEr2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 trigonal pyramids that share corners with three equivalent ErSe6 pentagonal pyramids and a faceface with one ErSe6 pentagonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.47–2.61 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Er–Se bond distances ranging from 2.76–3.34 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form distorted ErSe6 pentagonal pyramids that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent ErSe6 pentagonal pyramids, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Er–Se bond distances ranging from 2.68–2.95 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Er3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Er3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to onemore » Mg2+ and three Er3+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2019-01-16

Other Number(s):: mp-1232156

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; Er2MgSe4; Er-Mg-Se

OSTI Identifier:: 1672244

DOI:: https://doi.org/10.17188/1672244

Citation Formats


                    The Materials Project. Materials Data on Er2MgSe4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1672244.

Copy to clipboard


                    The Materials Project. Materials Data on Er2MgSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1672244

Copy to clipboard


                    The Materials Project. 2019.  
"Materials Data on Er2MgSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1672244.  https://www.osti.gov/servlets/purl/1672244. Pub date:Wed Jan 16 00:00:00 EST 2019

Copy to clipboard


                    
@article{osti_1672244,

  title        = {Materials Data on Er2MgSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgEr2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 trigonal pyramids that share corners with three equivalent ErSe6 pentagonal pyramids and a faceface with one ErSe6 pentagonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.47–2.61 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Er–Se bond distances ranging from 2.76–3.34 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form distorted ErSe6 pentagonal pyramids that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent ErSe6 pentagonal pyramids, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Er–Se bond distances ranging from 2.68–2.95 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Er3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Er3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Er3+ atoms.},

  doi          = {10.17188/1672244},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1672244

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Er2MgSe4 by Materials Project

Dataset The Materials Project

MgEr2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four ErSe6 octahedra, edges with four ErSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–11°. There are three shorter (2.75 Å) and two longer (2.81 Å) Mg–Se bond lengths. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with three equivalent ErSe6 octahedra, corners with two equivalentmore »« less
Materials Data on Er2MgSe4 by Materials Project

Dataset The Materials Project

MgEr2Se4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one ErSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four ErSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four ErSe6 octahedra, and edges with three ErSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Mg–Se bond distances ranging from 2.66–2.96 Å. In the second Mg2+ site, Mg2+ is bondedmore »« less
Materials Data on Er2MgSe4 by Materials Project

Dataset The Materials Project

MgEr2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent ErSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–Se bond lengths are 2.62 Å. Er3+ is bonded to six equivalent Se2- atoms to form ErSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent ErSe6 octahedra. All Er–Se bond lengths are 2.85 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Er3+more » atoms.« less
Materials Data on Er2MgSe4 by Materials Project

Dataset The Materials Project

MgEr2Se4 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Mg2+ is bonded in a 4-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (2.73 Å) and four longer (3.29 Å) Mg–Se bond lengths. Er3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Er–Se bond distances ranging from 2.80–3.26 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Er3+ atoms.
Materials Data on Er2MgSe4 by Materials Project

Dataset The Materials Project

MgEr2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgEr2Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent ErSe6 octahedra, and corners with six ErSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Mg–Se bond distances ranging from 2.57–2.61 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms tomore »« less

Similar Records