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Title: Materials Data on Al2P2O11F by Materials Project

Abstract

Al2P2O9FO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of eight water molecules and one Al2P2O9F framework. In the Al2P2O9F framework, there are eight inequivalent Al sites. In the first Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.77–1.95 Å. In the second Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.84–1.97 Å. The Al–F bond length is 1.77 Å. In the third Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.83–1.97 Å. The Al–F bond length is 1.77 Å. In the fourth Al site, Al is bonded to five O atomsmore » to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.77–1.95 Å. In the fifth Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.83–1.98 Å. The Al–F bond length is 1.77 Å. In the sixth Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.76–1.97 Å. In the seventh Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.83–1.97 Å. The Al–F bond length is 1.77 Å. In the eighth Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.77–1.97 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. There are thirty-six 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 bent 150 degrees geometry to two Al atoms. 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 linear geometry to one Al and one P atom. In the fifth O site, O is bonded in a linear geometry to one Al and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a distorted 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 two Al atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. 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 linear geometry to one Al and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Al and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Al atom. In the second F site, F is bonded in a single-bond geometry to one Al atom. In the third F site, F is bonded in a single-bond geometry to one Al atom. In the fourth F site, F is bonded in a single-bond geometry to one Al atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-653569
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Al2P2O11F; Al-F-O-P
OSTI Identifier:
1281227
DOI:
10.17188/1281227

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Al2P2O11F by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281227.
Persson, Kristin, & Project, Materials. Materials Data on Al2P2O11F by Materials Project. United States. doi:10.17188/1281227.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Al2P2O11F by Materials Project". United States. doi:10.17188/1281227. https://www.osti.gov/servlets/purl/1281227. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1281227,
title = {Materials Data on Al2P2O11F by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Al2P2O9FO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of eight water molecules and one Al2P2O9F framework. In the Al2P2O9F framework, there are eight inequivalent Al sites. In the first Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.77–1.95 Å. In the second Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.84–1.97 Å. The Al–F bond length is 1.77 Å. In the third Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.83–1.97 Å. The Al–F bond length is 1.77 Å. In the fourth Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.77–1.95 Å. In the fifth Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.83–1.98 Å. The Al–F bond length is 1.77 Å. In the sixth Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.76–1.97 Å. In the seventh Al site, Al is bonded to five O and one F atom to form AlO5F octahedra that share corners with four PO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.83–1.97 Å. The Al–F bond length is 1.77 Å. In the eighth Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Al–O bond distances ranging from 1.77–1.97 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two AlO5F octahedra and corners with two AlO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. There are thirty-six 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 bent 150 degrees geometry to two Al atoms. 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 linear geometry to one Al and one P atom. In the fifth O site, O is bonded in a linear geometry to one Al and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the seventh O site, O is bonded in a distorted 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 two Al atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. 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 linear geometry to one Al and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Al and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the twenty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one P atom. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one P atom. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Al atom. In the second F site, F is bonded in a single-bond geometry to one Al atom. In the third F site, F is bonded in a single-bond geometry to one Al atom. In the fourth F site, F is bonded in a single-bond geometry to one Al atom.},
doi = {10.17188/1281227},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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