Materials Data on BaAl2(PO5)2 by Materials Project

doi:10.17188/1748709

Title: Materials Data on BaAl2(PO5)2 by Materials Project

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Abstract

BaAl2(PO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with eight equivalent AlO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent BaO12 cuboctahedra, edges with four equivalent PO4 tetrahedra, and faces with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ba–O bond distances ranging from 2.88–3.34 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent PO4 tetrahedra, an edgeedge with one AlO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are a spread of Al–O bond distances ranging from 1.84–1.94 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four equivalent AlO6 octahedra, and edges with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ba, onemore »« less

Authors:: The Materials Project

Publication Date:: 2019-09-05

Other Number(s):: mp-1104903

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; BaAl2(PO5)2; Al-Ba-O-P

OSTI Identifier:: 1748709

DOI:: https://doi.org/10.17188/1748709

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                    The Materials Project. Materials Data on BaAl2(PO5)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1748709.

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                    The Materials Project. Materials Data on BaAl2(PO5)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1748709

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                    The Materials Project. 2019.  
"Materials Data on BaAl2(PO5)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1748709.  https://www.osti.gov/servlets/purl/1748709. Pub date:Thu Sep 05 00:00:00 EDT 2019

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@article{osti_1748709,

  title        = {Materials Data on BaAl2(PO5)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {BaAl2(PO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with eight equivalent AlO6 octahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent BaO12 cuboctahedra, edges with four equivalent PO4 tetrahedra, and faces with two equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ba–O bond distances ranging from 2.88–3.34 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent PO4 tetrahedra, an edgeedge with one AlO6 octahedra, and a faceface with one BaO12 cuboctahedra. There are a spread of Al–O bond distances ranging from 1.84–1.94 Å. P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one BaO12 cuboctahedra, corners with four equivalent AlO6 octahedra, and edges with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one P atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one Al, and one P atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ba, one Al, and one P atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Ba and two equivalent Al atoms.},

  doi          = {10.17188/1748709},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {9}

}

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DOI: https://doi.org/10.17188/1748709

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