Materials Data on Nd2MgSe4 by Materials Project

doi:10.17188/1652022

Title: Materials Data on Nd2MgSe4 by Materials Project

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Abstract

MgNd2Se4 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 NdSe6 pentagonal pyramids and a faceface with one NdSe6 pentagonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.46–2.60 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.90–3.26 Å. In the second Nd3+ site, Nd3+ is bonded to six Se2- atoms to form distorted NdSe6 pentagonal pyramids that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent NdSe6 pentagonal pyramids, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Nd–Se bond distances ranging from 2.79–3.08 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 Nd3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Nd3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to onemore » Mg2+ and three Nd3+ atoms.« less

Authors:: The Materials Project

Publication Date:: 2019-01-16

Other Number(s):: mp-1232100

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; Nd2MgSe4; Mg-Nd-Se

OSTI Identifier:: 1652022

DOI:: https://doi.org/10.17188/1652022

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                    The Materials Project. Materials Data on Nd2MgSe4 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1652022.

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                    The Materials Project. Materials Data on Nd2MgSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1652022

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                    The Materials Project. 2019.  
"Materials Data on Nd2MgSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1652022.  https://www.osti.gov/servlets/purl/1652022. Pub date:Wed Jan 16 00:00:00 EST 2019

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@article{osti_1652022,

  title        = {Materials Data on Nd2MgSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgNd2Se4 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 NdSe6 pentagonal pyramids and a faceface with one NdSe6 pentagonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.46–2.60 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.90–3.26 Å. In the second Nd3+ site, Nd3+ is bonded to six Se2- atoms to form distorted NdSe6 pentagonal pyramids that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent NdSe6 pentagonal pyramids, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Nd–Se bond distances ranging from 2.79–3.08 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 Nd3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Nd3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Nd3+ atoms.},

  doi          = {10.17188/1652022},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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DOI: https://doi.org/10.17188/1652022

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Materials Data on Nd2MgSe4 by Materials Project

Dataset The Materials Project

MgNd2Se4 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 NdSe6 octahedra, edges with four NdSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Mg–Se bond distances ranging from 2.66–2.79 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share corners with three equivalent NdSe6 octahedra, corners with two equivalent MgSe5 squaremore »« less
Materials Data on Nd2MgSe4 by Materials Project

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MgNd2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgNd2Se4 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 NdSe6 octahedra, and corners with six NdSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Mg–Se bond distances ranging from 2.55–2.62 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms tomore »« less
Materials Data on Nd2MgSe4 by Materials Project

Dataset The Materials Project

MgNd2Se4 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 NdSe6 octahedra and edges with three NdSe6 octahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Mg–Se bond distances ranging from 2.55–2.62 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share corners with four equivalent NdSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, edges with four NdSe6more »« less
Materials Data on Nd2MgSe4 by Materials Project

Dataset The Materials Project

MgNd2Se4 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 NdSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–Se bond lengths are 2.66 Å. Nd3+ is bonded to six equivalent Se2- atoms to form NdSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent NdSe6 octahedra. All Nd–Se bond lengths are 2.97 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Nd3+more » atoms.« less
Materials Data on Nd2MgSe4 by Materials Project

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MgNd2Se4 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 NdSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four NdSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four NdSe6 octahedra, and edges with three NdSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Mg–Se bond distances ranging from 2.66–3.12 Å. In the second Mg2+ site, Mg2+ is bondedmore »« less

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