Materials Data on Mg3(PO4)2 by Materials Project

doi:10.17188/1271579

Title: Materials Data on Mg3(PO4)2 by Materials Project

Dataset
Other Related Research

Abstract

Mg3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six MgO6 octahedra, corners with four equivalent PO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mg–O bond distances ranging from 2.03–2.27 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.14 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2-more »« less

Authors:: The Materials Project

Publication Date:: Thu Jul 16 00:00:00 EDT 2020

Other Number(s):: mp-560623

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; Mg3(PO4)2; Mg-O-P

OSTI Identifier:: 1271579

DOI:: https://doi.org/10.17188/1271579

Citation Formats


                    The Materials Project. Materials Data on Mg3(PO4)2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1271579.

Copy to clipboard


                    The Materials Project. Materials Data on Mg3(PO4)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1271579

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Mg3(PO4)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1271579.  https://www.osti.gov/servlets/purl/1271579. Pub date:Thu Jul 16 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1271579,

  title        = {Materials Data on Mg3(PO4)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Mg3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six MgO6 octahedra, corners with four equivalent PO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mg–O bond distances ranging from 2.03–2.27 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.14 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one P5+ atom.},

  doi          = {10.17188/1271579},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Thu Jul 16 00:00:00 EDT 2020},

  month        = {Thu Jul 16 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1271579

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on Mg3(PO4)2 by Materials Project

Dataset The Materials Project

Mg3(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 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 MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mg–O bond distances ranging from 1.99–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2-more »« less
Materials Data on Mg3(PO4)2 by Materials Project

Dataset The Materials Project

Mg3(PO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two nemalite molecules and one Mg5(P2O7)2 sheet oriented in the (0, -1, 1) direction. In the Mg5(P2O7)2 sheet, there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to two O2- atoms. There is one shorter (1.96 Å) and one longer (2.03 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 1.82–2.45 Å. In the thirdmore »« less
Materials Data on Mg3(BO3)2 by Materials Project

Dataset The Materials Project

Mg3B2O6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are two shorter (2.09 Å) and four longer (2.12 Å)more »« less
Materials Data on Mg3(Al9Cr)2 by Materials Project

Dataset The Materials Project

Al18Cr2Mg3 is beta-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and twelve equivalent Al atoms. Both Mg–Mg bond lengths are 3.14 Å. All Mg–Al bond lengths are 3.10 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All Mg–Al bond lengths are 3.21 Å. Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share corners withmore »« less
Materials Data on Mg3(HO3)2 by Materials Project

Dataset The Materials Project

Mg3(HO3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.41 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There is two shorter (1.88 Å) and two longer (1.99 Å) Mg–O bond length. H is bonded in a single-bond geometry to two O atoms. There is one shorter (0.98 Å) and one longer (1.69 Å) H–O bondmore »« less

Similar Records