Materials Data on Tm2MgSe4 by Materials Project

doi:10.17188/1683595

Title: Materials Data on Tm2MgSe4 by Materials Project

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Abstract

MgTm2Se4 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 TmSe6 octahedra, edges with four TmSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mg–Se bond distances ranging from 2.72–2.78 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with three equivalent TmSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six TmSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tm–Se bond distances ranging from 2.80–2.91 Å. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with three equivalent TmSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four TmSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tm–Se bond distances ranging from 2.75–2.90 Å. There aremore »« less

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1232081

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; Tm2MgSe4; Mg-Se-Tm

OSTI Identifier:: 1683595

DOI:: https://doi.org/10.17188/1683595

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                    The Materials Project. Materials Data on Tm2MgSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1683595.

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                    The Materials Project. Materials Data on Tm2MgSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1683595

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                    The Materials Project. 2020.  
"Materials Data on Tm2MgSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1683595.  https://www.osti.gov/servlets/purl/1683595. Pub date:Sat May 02 00:00:00 EDT 2020

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@article{osti_1683595,

  title        = {Materials Data on Tm2MgSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgTm2Se4 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 TmSe6 octahedra, edges with four TmSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mg–Se bond distances ranging from 2.72–2.78 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with three equivalent TmSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six TmSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tm–Se bond distances ranging from 2.80–2.91 Å. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share corners with three equivalent TmSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four TmSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tm–Se bond distances ranging from 2.75–2.90 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Tm3+ atoms to form a mixture of edge and corner-sharing SeTm2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Tm3+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Tm3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Tm3+ atoms to form SeTm3Mg2 square pyramids that share corners with two equivalent SeTm2Mg3 square pyramids and edges with five SeTm3Mg2 square pyramids.},

  doi          = {10.17188/1683595},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1683595

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Materials Data on Tm2MgSe4 by Materials Project

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MgTm2Se4 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 TmSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–Se bond lengths are 2.62 Å. Tm3+ is bonded to six equivalent Se2- atoms to form TmSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent TmSe6 octahedra. All Tm–Se bond lengths are 2.83 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Tm3+more » atoms.« less
Materials Data on Tm2MgSe4 by Materials Project

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MgTm2Se4 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 (2.72 Å) and four longer (3.28 Å) Mg–Se bond lengths. Tm3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Tm–Se bond distances ranging from 2.79–3.25 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Tm3+ atoms.
Materials Data on Tm2MgSe4 by Materials Project

Dataset The Materials Project

MgTm2Se4 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 TmSe6 octahedra and a faceface with one TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 11–66°. There are a spread of Mg–Se bond distances ranging from 2.46–2.64 Å. There are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tm–Se bond distances ranging from 2.75–3.27 Å. In the second Tm3+ site, Tm3+ ismore »« less
Materials Data on Tm2MgSe4 by Materials Project

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MgTm2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgTm2Se4 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 TmSe6 octahedra, and corners with six TmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Mg–Se bond distances ranging from 2.57–2.62 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms tomore »« less
Materials Data on Tm2MgSe4 by Materials Project

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MgTm2Se4 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 TmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four TmSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four TmSe6 octahedra, and edges with three TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Mg–Se bond distances ranging from 2.67–2.96 Å. In the second Mg2+ site, Mg2+ is bondedmore »« less

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