Materials Data on Tb2MgSe4 by Materials Project

doi:10.17188/1683652

Title: Materials Data on Tb2MgSe4 by Materials Project

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Abstract

MgTb2Se4 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 TbSe6 octahedra, edges with four TbSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–Se bond distances ranging from 2.66–2.76 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with three equivalent TbSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six TbSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tb–Se bond distances ranging from 2.84–2.96 Å. In the second Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with three equivalent TbSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four TbSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tb–Se bond distances ranging from 2.78–2.98 Å. There are fourmore »« less

Authors:: The Materials Project

Publication Date:: Thu Apr 30 00:00:00 EDT 2020

Other Number(s):: mp-1232286

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; Tb2MgSe4; Mg-Se-Tb

OSTI Identifier:: 1683652

DOI:: https://doi.org/10.17188/1683652

Citation Formats


                    The Materials Project. Materials Data on Tb2MgSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1683652.

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                    The Materials Project. Materials Data on Tb2MgSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1683652

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                    The Materials Project. 2020.  
"Materials Data on Tb2MgSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1683652.  https://www.osti.gov/servlets/purl/1683652. Pub date:Thu Apr 30 00:00:00 EDT 2020

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@article{osti_1683652,

  title        = {Materials Data on Tb2MgSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgTb2Se4 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 TbSe6 octahedra, edges with four TbSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–Se bond distances ranging from 2.66–2.76 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with three equivalent TbSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six TbSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tb–Se bond distances ranging from 2.84–2.96 Å. In the second Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with three equivalent TbSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four TbSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tb–Se bond distances ranging from 2.78–2.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Tb3+ atoms to form a mixture of edge and corner-sharing SeTb2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Tb3+ atoms to form SeTb3Mg2 square pyramids that share corners with two equivalent SeTb2Mg3 square pyramids and edges with five SeTb3Mg2 square pyramids.},

  doi          = {10.17188/1683652},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Apr 30 00:00:00 EDT 2020},

  month        = {Thu Apr 30 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1683652

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Materials Data on Tb2MgSe4 by Materials Project

Dataset The Materials Project

MgTb2Se4 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 (2.74 Å) and four longer (3.31 Å) Mg–Se bond lengths. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.84–3.28 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Tb3+ atoms.
Materials Data on Tb2MgSe4 by Materials Project

Dataset The Materials Project

MgTb2Se4 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 TbSe6 octahedra and edges with three TbSe6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Mg–Se bond distances ranging from 2.54–2.62 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with four equivalent TbSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, edges with four TbSe6more »« less
Materials Data on Tb2MgSe4 by Materials Project

Dataset The Materials Project

MgTb2Se4 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 TbSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–Se bond lengths are 2.63 Å. Tb3+ is bonded to six equivalent Se2- atoms to form TbSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent TbSe6 octahedra. All Tb–Se bond lengths are 2.89 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Tb3+more » atoms.« less
Materials Data on Tb2MgSe4 by Materials Project

Dataset The Materials Project

MgTb2Se4 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 TbSe6 pentagonal pyramids and a faceface with one TbSe6 pentagonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.46–2.63 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.81–3.24 Å. In the second Tb3+ site, Tb3+ is bonded to six Se2- atoms tomore »« less
Materials Data on Tb2MgSe4 by Materials Project

Dataset The Materials Project

MgTb2Se4 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 TbSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four TbSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four TbSe6 octahedra, and edges with three TbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–53°. 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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