Materials Data on Ho2MgSe4 by Materials Project

doi:10.17188/1732465

Title: Materials Data on Ho2MgSe4 by Materials Project

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Abstract

MgHo2Se4 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 HoSe6 octahedra and edges with three HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Mg–Se bond distances ranging from 2.53–2.61 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with four equivalent HoSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with two equivalent MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ho–Se bond distances ranging from 2.82–2.90 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with eight HoSe6 octahedra, corners with four equivalent MgSe4 tetrahedra, edges with two equivalent HoSe6 octahedra, and an edgeedge with one MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ho–Se bond distances ranging from 2.83–2.92 Å. There are three inequivalent Se2- sites. In the first Se2-more »« less

Authors:: The Materials Project

Publication Date:: 2019-01-16

Other Number(s):: mp-1232177

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; Ho2MgSe4; Ho-Mg-Se

OSTI Identifier:: 1732465

DOI:: https://doi.org/10.17188/1732465

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                    The Materials Project. Materials Data on Ho2MgSe4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1732465.

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                    The Materials Project. Materials Data on Ho2MgSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732465

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                    The Materials Project. 2019.  
"Materials Data on Ho2MgSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732465.  https://www.osti.gov/servlets/purl/1732465. Pub date:Wed Jan 16 00:00:00 EST 2019

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@article{osti_1732465,

  title        = {Materials Data on Ho2MgSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgHo2Se4 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 HoSe6 octahedra and edges with three HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Mg–Se bond distances ranging from 2.53–2.61 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with four equivalent HoSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, edges with four HoSe6 octahedra, and edges with two equivalent MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ho–Se bond distances ranging from 2.82–2.90 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with eight HoSe6 octahedra, corners with four equivalent MgSe4 tetrahedra, edges with two equivalent HoSe6 octahedra, and an edgeedge with one MgSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ho–Se bond distances ranging from 2.83–2.92 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ho3+ atoms. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ho3+ atoms. In the third Se2- site, Se2- is bonded to one Mg2+ and three Ho3+ atoms to form distorted corner-sharing SeHo3Mg trigonal pyramids.},

  doi          = {10.17188/1732465},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1732465

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Materials Data on Ho2MgSe4 by Materials Project

Dataset The Materials Project

MgHo2Se4 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 HoSe6 octahedra and a faceface with one HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–64°. There are a spread of Mg–Se bond distances ranging from 2.46–2.68 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.78–3.20 Å. In the second Ho3+ site, Ho3+ ismore »« less
Materials Data on Ho2MgSe4 by Materials Project

Dataset The Materials Project

MgHo2Se4 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. Ho3+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Ho–Se bond distances ranging from 2.82–3.26 Å. Se2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four equivalent Ho3+ atoms.
Materials Data on Ho2MgSe4 by Materials Project

Dataset The Materials Project

MgHo2Se4 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 HoSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four HoSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four HoSe6 octahedra, and edges with three HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–53°. There are a spread of Mg–Se bond distances ranging from 2.67–2.94 Å. In the second Mg2+ site, Mg2+ is bondedmore »« less
Materials Data on Ho2MgSe4 by Materials Project

Dataset The Materials Project

MgHo2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgHo2Se4 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 HoSe6 octahedra, and corners with six HoSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. 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
Materials Data on Ho2MgSe4 by Materials Project

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MgHo2Se4 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 HoSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–Se bond lengths are 2.63 Å. Ho3+ is bonded to six equivalent Se2- atoms to form HoSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent HoSe6 octahedra. All Ho–Se bond lengths are 2.86 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Ho3+more » atoms.« less

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