Materials Data on Sm2MgSe4 by Materials Project

doi:10.17188/1746495

Title: Materials Data on Sm2MgSe4 by Materials Project

Dataset
Other Related Research

Abstract

MgSm2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgSm2Se4 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 SmSe6 octahedra, and corners with six SmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mg–Se bond distances ranging from 2.58–2.61 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five SmSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent SmSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.81–2.88 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to four Se2- atoms to form SmSe4 tetrahedra that share a cornercorner with one SmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four SmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are amore »« less

Authors:: The Materials Project

Publication Date:: 2020-04-30

Other Number(s):: mp-1232062

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; Sm2MgSe4; Mg-Se-Sm

OSTI Identifier:: 1746495

DOI:: https://doi.org/10.17188/1746495

Citation Formats


                    The Materials Project. Materials Data on Sm2MgSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1746495.

Copy to clipboard


                    The Materials Project. Materials Data on Sm2MgSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1746495

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Sm2MgSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1746495.  https://www.osti.gov/servlets/purl/1746495. Pub date:Thu Apr 30 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1746495,

  title        = {Materials Data on Sm2MgSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgSm2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgSm2Se4 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 SmSe6 octahedra, and corners with six SmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mg–Se bond distances ranging from 2.58–2.61 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five SmSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent SmSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.81–2.88 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to four Se2- atoms to form SmSe4 tetrahedra that share a cornercorner with one SmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four SmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Sm–Se bond distances ranging from 2.76–2.80 Å. In the second Sm3+ site, Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four SmSe4 tetrahedra, edges with two equivalent SmSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of Sm–Se bond distances ranging from 2.94–3.02 Å. In the third Sm3+ site, Sm3+ is bonded to four Se2- atoms to form SmSe4 tetrahedra that share a cornercorner with one SmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four SmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Sm–Se bond distances ranging from 2.76–2.79 Å. In the fourth Sm3+ site, Sm3+ is bonded to four Se2- atoms to form SmSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent SmSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four SmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are two shorter (2.77 Å) and two longer (2.78 Å) Sm–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mg2+ and two Sm3+ atoms to form distorted SeSm2Mg2 tetrahedra that share corners with seven SeSm3Mg tetrahedra, corners with two equivalent SeSm2Mg2 trigonal pyramids, edges with two SeSm2Mg2 tetrahedra, and an edgeedge with one SeSm2Mg2 trigonal pyramid. In the second Se2- site, Se2- is bonded to two Mg2+ and two equivalent Sm3+ atoms to form distorted SeSm2Mg2 trigonal pyramids that share corners with nine SeSm2Mg2 tetrahedra, edges with two SeSm3Mg tetrahedra, and an edgeedge with one SeSm2Mg2 trigonal pyramid. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Sm3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Sm3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Sm3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Sm3+ atoms. In the seventh Se2- site, Se2- is bonded to one Mg2+ and three Sm3+ atoms to form distorted SeSm3Mg tetrahedra that share corners with six SeSm2Mg2 tetrahedra, corners with three equivalent SeSm2Mg2 trigonal pyramids, edges with two SeSm3Mg tetrahedra, and an edgeedge with one SeSm2Mg2 trigonal pyramid. In the eighth Se2- site, Se2- is bonded to two equivalent Mg2+ and two Sm3+ atoms to form distorted SeSm2Mg2 tetrahedra that share corners with five SeSm2Mg2 tetrahedra, corners with four equivalent SeSm2Mg2 trigonal pyramids, and edges with three SeSm3Mg tetrahedra.},

  doi          = {10.17188/1746495},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {4}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1746495

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Sm2MgSe4 by Materials Project

Dataset The Materials Project

MgSm2Se4 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 (2.75 Å) and four longer (3.35 Å) Mg–Se bond lengths. Sm3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.88–3.32 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Sm3+ atoms.
Materials Data on Sm2MgSe4 by Materials Project

Dataset The Materials Project

MgSm2Se4 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 SmSe6 octahedra, edges with four SmSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Mg–Se bond distances ranging from 2.66–2.77 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with three equivalent SmSe6 octahedra, corners with two equivalent MgSe5 squaremore »« less
Materials Data on Sm2MgSe4 by Materials Project

Dataset The Materials Project

MgSm2Se4 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 SmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four SmSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four SmSe6 octahedra, and edges with three SmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of Mg–Se bond distances ranging from 2.66–3.02 Å. In the second Mg2+ site, Mg2+ is bondedmore »« less
Materials Data on Sm2MgSe4 by Materials Project

Dataset The Materials Project

MgSm2Se4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with six SmSe6 octahedra and edges with three SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Mg–Se bond distances ranging from 2.54–2.62 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with four equivalent SmSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, edges with four SmSe6more »« less
Materials Data on Sm2MgSe4 by Materials Project

Dataset The Materials Project

MgSm2Se4 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 SmSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–Se bond lengths are 2.64 Å. Sm3+ is bonded to six equivalent Se2- atoms to form SmSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent SmSe6 octahedra. All Sm–Se bond lengths are 2.93 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Sm3+more » atoms.« less

Similar Records