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Title: Materials Data on La2P4O13 by Materials Project

Abstract

La2P4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.34–2.58 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.29–2.56 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 LaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–44°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spreadmore » of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one La3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-780003
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; La2P4O13; La-O-P
OSTI Identifier:
1306740
DOI:
https://doi.org/10.17188/1306740

Citation Formats

The Materials Project. Materials Data on La2P4O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306740.
The Materials Project. Materials Data on La2P4O13 by Materials Project. United States. doi:https://doi.org/10.17188/1306740
The Materials Project. 2020. "Materials Data on La2P4O13 by Materials Project". United States. doi:https://doi.org/10.17188/1306740. https://www.osti.gov/servlets/purl/1306740. Pub date:Sun May 31 00:00:00 EDT 2020
@article{osti_1306740,
title = {Materials Data on La2P4O13 by Materials Project},
author = {The Materials Project},
abstractNote = {La2P4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.34–2.58 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LaO6 octahedra. There are a spread of La–O bond distances ranging from 2.29–2.56 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 LaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–44°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four LaO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LaO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one La3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one La3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one La3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one P5+ atom.},
doi = {10.17188/1306740},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}