Materials Data on AlPO4 by Materials Project

doi:10.17188/1269071

Title: Materials Data on AlPO4 by Materials Project

Dataset
Other Related Research

Abstract

AlPO4 is low (alpha) Cristobalite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.

Authors:: The Materials Project

Publication Date:: 2020-05-01

Other Number(s):: mp-555941

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; AlPO4; Al-O-P

OSTI Identifier:: 1269071

DOI:: https://doi.org/10.17188/1269071

Citation Formats


                    The Materials Project. Materials Data on AlPO4 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1269071.

Copy to clipboard


                    The Materials Project. Materials Data on AlPO4 by Materials Project.  United States.  doi:https://doi.org/10.17188/1269071

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on AlPO4 by Materials Project".  United States.  doi:https://doi.org/10.17188/1269071.  https://www.osti.gov/servlets/purl/1269071. Pub date:Fri May 01 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1269071,

  title        = {Materials Data on AlPO4 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {AlPO4 is low (alpha) Cristobalite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.},

  doi          = {10.17188/1269071},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {5}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1269071

Save / Share:

Export Metadata

Save to My Library

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

Materials Data on AlPO4 by Materials Project

Dataset The Materials Project

AlPO4 is low (alpha) Cristobalite-derived structured and crystallizes in the trigonal P3_221 space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+more »« less
Materials Data on AlPO4 by Materials Project

Dataset The Materials Project

AlPO4 is Low Tridymite-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Al–O bond lengths are 1.73 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.75 Å) Al–O bond length. There are two inequivalent P5+ sites. In themore »« less
Materials Data on AlPO4 by Materials Project

Dataset The Materials Project

AlPO4 is low (alpha) Cristobalite-derived structured and crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Al–O bond lengths are 1.75 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the secondmore »« less
Materials Data on AlPO4 by Materials Project

Dataset The Materials Project

AlPO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra and edges with two equivalent AlO6 octahedra. There is two shorter (1.82 Å) and four longer (2.01 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. There are two inequivalent O2- sites. Inmore »« less
Materials Data on AlPO4 by Materials Project

Dataset The Materials Project

AlPO4 is low (alpha) Cristobalite-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+more »« less

Similar Records