Materials Data on Mg(AlH4)2 by Materials Project

doi:10.17188/1199676

Title: Materials Data on Mg(AlH4)2 by Materials Project

Dataset
Other Related Research

Abstract

Mg(AlH4)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg(AlH4)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent AlH4 tetrahedra. All Mg–H bond lengths are 1.90 Å. Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with three equivalent MgH6 octahedra. The corner-sharing octahedral tilt angles are 14°. There is one shorter (1.60 Å) and three longer (1.63 Å) Al–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a linear geometry to one Mg2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Al3+ atom.

Authors:: The Materials Project

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

Other Number(s):: mp-23709

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; Mg(AlH4)2; Al-H-Mg

OSTI Identifier:: 1199676

DOI:: https://doi.org/10.17188/1199676

Citation Formats


                    The Materials Project. Materials Data on Mg(AlH4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1199676.

Copy to clipboard


                    The Materials Project. Materials Data on Mg(AlH4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1199676

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Mg(AlH4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1199676.  https://www.osti.gov/servlets/purl/1199676. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1199676,

  title        = {Materials Data on Mg(AlH4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg(AlH4)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Mg(AlH4)2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent H1- atoms to form MgH6 octahedra that share corners with six equivalent AlH4 tetrahedra. All Mg–H bond lengths are 1.90 Å. Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with three equivalent MgH6 octahedra. The corner-sharing octahedral tilt angles are 14°. There is one shorter (1.60 Å) and three longer (1.63 Å) Al–H bond length. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a linear geometry to one Mg2+ and one Al3+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Al3+ atom.},

  doi          = {10.17188/1199676},

  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/10.17188/1199676

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Mg(AlH4)2 by Materials Project

Dataset The Materials Project

Mg(AlH4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with six AlH5 trigonal bipyramids. There are a spread of Mg–H bond distances ranging from 1.87–1.98 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five H1- atoms to form distorted AlH5 trigonal bipyramids that share corners with three equivalent MgH6 octahedra and an edgeedge with one AlH5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Al–H bond distances rangingmore »« less
Materials Data on AlH4(SeO4)2 by Materials Project

Dataset The Materials Project

AlH4(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al is bonded in an octahedral geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bondmore »« less
Materials Data on Ca(AlH4)2 by Materials Project

Dataset The Materials Project

Ca(AlH4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten H1- atoms. There are a spread of Ca–H bond distances ranging from 2.33–2.58 Å. Al3+ is bonded to six H1- atoms to form edge-sharing AlH6 octahedra. There are a spread of Al–H bond distances ranging from 1.68–1.83 Å. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded in a distorted T-shaped geometry to one Ca2+ and two equivalent Al3+ atoms. In the second H1- site, H1- is bonded in a 1-coordinate geometry to twomore »« less
Materials Data on Ca(AlH4)2 by Materials Project

Dataset The Materials Project

Ca(AlH4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six H1- atoms to form CaH6 octahedra that share corners with six AlH4 tetrahedra. All Ca–H bond lengths are 2.20 Å. In the second Ca2+ site, Ca2+ is bonded to six equivalent H1- atoms to form CaH6 octahedra that share corners with six equivalent AlH4 tetrahedra. All Ca–H bond lengths are 2.19 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spreadmore »« less
Materials Data on LiMg(AlH4)3 by Materials Project

Dataset The Materials Project

LiMg(AlH4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six H1- atoms to form LiH6 octahedra that share corners with six AlH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.92–2.10 Å. Mg2+ is bonded to six H1- atoms to form MgH6 octahedra that share corners with six AlH4 tetrahedra. There are a spread of Mg–H bond distances ranging from 1.89–1.92 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four H1- atoms to form AlH4 tetrahedra that share corners with two equivalentmore »« less

Similar Records