Materials Data on Al3P2(H4O7)2 by Materials Project

doi:10.17188/1720061

Title: Materials Data on Al3P2(H4O7)2 by Materials Project

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Abstract

Al3P2(H4O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Al–O bond distances ranging from 1.89–1.93 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra thatmore »« less

Authors:: The Materials Project

Publication Date:: 2019-01-12

Other Number(s):: mp-1196246

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; Al3P2(H4O7)2; Al-H-O-P

OSTI Identifier:: 1720061

DOI:: https://doi.org/10.17188/1720061

Citation Formats


                    The Materials Project. Materials Data on Al3P2(H4O7)2 by Materials Project.  United States: N. p., 2019. 
        Web.  doi:10.17188/1720061.

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                    The Materials Project. Materials Data on Al3P2(H4O7)2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1720061

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                    The Materials Project. 2019.  
"Materials Data on Al3P2(H4O7)2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1720061.  https://www.osti.gov/servlets/purl/1720061. Pub date:Sat Jan 12 00:00:00 EST 2019

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@article{osti_1720061,

  title        = {Materials Data on Al3P2(H4O7)2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Al3P2(H4O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one AlO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.86–1.98 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Al–O bond distances ranging from 1.89–1.93 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Al and two H atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Al and one H atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Al and one H atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Al and one H atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Al and two H atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Al and one H atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom.},

  doi          = {10.17188/1720061},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2019},

  month        = {1}

}

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