Materials Data on MgZn2(PO4)2 by Materials Project

doi:10.17188/1758824

Title: Materials Data on MgZn2(PO4)2 by Materials Project

Dataset
Other Related Research

Abstract

MgZn2(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are two shorter (2.00 Å) and four longer (2.21 Å) Mg–O bond lengths. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Zn–O bond distances ranging from 1.98–2.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometrymore »« less

Authors:: The Materials Project

Publication Date:: Thu Sep 03 00:00:00 EDT 2020

Other Number(s):: mp-1210603

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; MgZn2(PO4)2; Mg-O-P-Zn

OSTI Identifier:: 1758824

DOI:: https://doi.org/10.17188/1758824

Citation Formats


                    The Materials Project. Materials Data on MgZn2(PO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1758824.

Copy to clipboard


                    The Materials Project. Materials Data on MgZn2(PO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1758824

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on MgZn2(PO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1758824.  https://www.osti.gov/servlets/purl/1758824. Pub date:Thu Sep 03 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1758824,

  title        = {Materials Data on MgZn2(PO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgZn2(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are two shorter (2.00 Å) and four longer (2.21 Å) Mg–O bond lengths. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with three equivalent PO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one PO4 tetrahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 61°. There are a spread of Zn–O bond distances ranging from 1.98–2.37 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one Zn2+, and one P5+ atom.},

  doi          = {10.17188/1758824},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Sep 03 00:00:00 EDT 2020},

  month        = {Thu Sep 03 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1758824

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on MgZn2(AsO4)2 by Materials Project

Dataset The Materials Project

MgZn2(AsO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent AsO4 tetrahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with three equivalent AsO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one AsO4 tetrahedra, and an edgeedgemore »« less
Materials Data on MgZn2 by Materials Project

Dataset The Materials Project

MgZn2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve Zn atoms. There are one shorter (3.17 Å) and three longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 3.03–3.08 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form a mixture of edge, face, and corner-sharing ZnMg6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.62 Å. Inmore »« less
Materials Data on MgZn2 by Materials Project

Dataset The Materials Project

MgZn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 9-coordinate geometry to nine Zn atoms. There are a spread of Mg–Zn bond distances ranging from 2.73–2.98 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 7-coordinate geometry to five equivalent Mg and two equivalent Zn atoms. Both Zn–Zn bond lengths are 2.64 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to four equivalent Mg and four Zn atoms. Both Zn–Zn bond lengths are 2.64 Å.
Materials Data on MgZn2 by Materials Project

Dataset The Materials Project

MgZn2 is Cubic Laves structured and crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve Zn atoms. There are three shorter (3.20 Å) and one longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Zn bond distances ranging from 3.05–3.08 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to six equivalent Mg and six equivalent Zn atoms to form a mixture of edge, corner, and face-sharing ZnMg6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.62 Å. Inmore »« less
Materials Data on MgZn2 by Materials Project

Dataset The Materials Project

MgZn2 is Bergman Structure: Mg32(Al,Zn)49 Bergman-derived structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten equivalent Zn atoms to form a mixture of distorted edge and face-sharing MgMg2Zn10 cuboctahedra. Both Mg–Mg bond lengths are 3.03 Å. There are a spread of Mg–Zn bond distances ranging from 2.82–3.06 Å. Zn is bonded in a 11-coordinate geometry to five equivalent Mg and six equivalent Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.70–2.85 Å.

Similar Records