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Title: Materials Data on BaP4O11 by Materials Project

Abstract

BaP4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.61–2.73 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–28°. There is two shorter (1.48 Å) and two longer (1.65 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of P–O bond distances ranging from 1.47–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of P–O bond distances ranging from 1.48–1.67 Å. Inmore » the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-779518
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; BaP4O11; Ba-O-P
OSTI Identifier:
1306417
DOI:
10.17188/1306417

Citation Formats

The Materials Project. Materials Data on BaP4O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306417.
The Materials Project. Materials Data on BaP4O11 by Materials Project. United States. doi:10.17188/1306417.
The Materials Project. 2020. "Materials Data on BaP4O11 by Materials Project". United States. doi:10.17188/1306417. https://www.osti.gov/servlets/purl/1306417. Pub date:Mon Jun 01 00:00:00 EDT 2020
@article{osti_1306417,
title = {Materials Data on BaP4O11 by Materials Project},
author = {The Materials Project},
abstractNote = {BaP4O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six O2- atoms to form BaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.61–2.73 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–28°. There is two shorter (1.48 Å) and two longer (1.65 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of P–O bond distances ranging from 1.47–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent BaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–38°. There are a spread of P–O bond distances ranging from 1.48–1.67 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BaO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one P5+ atom.},
doi = {10.17188/1306417},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}

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