Materials Data on Pm2MgSe4 by Materials Project

doi:10.17188/1667182

Title: Materials Data on Pm2MgSe4 by Materials Project

Dataset
Other Related Research

Abstract

MgPm2Se4 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 PmSe6 pentagonal pyramids and a faceface with one PmSe6 pentagonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.46–2.61 Å. There are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pm–Se bond distances ranging from 2.87–3.23 Å. In the second Pm3+ site, Pm3+ is bonded to six Se2- atoms to form distorted PmSe6 pentagonal pyramids that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent PmSe6 pentagonal pyramids, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Pm–Se bond distances ranging from 2.76–3.05 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 Pm3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Pm3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to onemore » Mg2+ and three Pm3+ atoms.« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-1232291

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; Pm2MgSe4; Mg-Pm-Se

OSTI Identifier:: 1667182

DOI:: https://doi.org/10.17188/1667182

Citation Formats


                    The Materials Project. Materials Data on Pm2MgSe4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1667182.

Copy to clipboard


                    The Materials Project. Materials Data on Pm2MgSe4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1667182

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Pm2MgSe4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1667182.  https://www.osti.gov/servlets/purl/1667182. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1667182,

  title        = {Materials Data on Pm2MgSe4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgPm2Se4 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 PmSe6 pentagonal pyramids and a faceface with one PmSe6 pentagonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.46–2.61 Å. There are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pm–Se bond distances ranging from 2.87–3.23 Å. In the second Pm3+ site, Pm3+ is bonded to six Se2- atoms to form distorted PmSe6 pentagonal pyramids that share corners with three equivalent MgSe4 trigonal pyramids, edges with two equivalent PmSe6 pentagonal pyramids, and a faceface with one MgSe4 trigonal pyramid. There are a spread of Pm–Se bond distances ranging from 2.76–3.05 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 Pm3+ atoms. In the second Se2- site, Se2- is bonded in a T-shaped geometry to one Mg2+ and two Pm3+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Pm3+ atoms.},

  doi          = {10.17188/1667182},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1667182

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Pm2MgSe4 by Materials Project

Dataset The Materials Project

MgPm2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgPm2Se4 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 PmSe6 octahedra, and corners with six PmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. 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 Pm2MgSe4 by Materials Project

Dataset The Materials Project

MgPm2Se4 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 PmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four PmSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four PmSe6 octahedra, and edges with three PmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–53°. There are a spread of Mg–Se bond distances ranging from 2.66–3.04 Å. In the second Mg2+ site, Mg2+ is bondedmore »« less
Materials Data on Pm2MgSe4 by Materials Project

Dataset The Materials Project

MgPm2Se4 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 PmSe6 octahedra, edges with four PmSe6 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 2.67–2.78 Å. There are two inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded to six Se2- atoms to form PmSe6 octahedra that share corners with three equivalent PmSe6 octahedra, corners with two equivalent MgSe5 squaremore »« less
Materials Data on Pm2MgSe4 by Materials Project

Dataset The Materials Project

MgPm2Se4 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 PmSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–Se bond lengths are 2.65 Å. Pm3+ is bonded to six equivalent Se2- atoms to form PmSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent PmSe6 octahedra. All Pm–Se bond lengths are 2.95 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Pm3+more » atoms.« less
Materials Data on LiMg9B20 by Materials Project

Dataset The Materials Project

LiMg9B20 is hexagonal omega structure-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li is bonded to twelve B atoms to form LiB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra and faces with eight MgB12 cuboctahedra. There are a spread of Li–B bond distances ranging from 2.48–2.50 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve B atoms to form MgB12 cuboctahedra that share edges with twelve MgB12 cuboctahedra, faces with two equivalent LiB12 cuboctahedra, and faces with six MgB12 cuboctahedra. There are a spread ofmore »« less

Similar Records