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Title: Materials Data on CsLuP2O7 by Materials Project

Abstract

CsLuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.64 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.16–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–47°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Lu3+, andmore » one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Lu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Lu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Lu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Lu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Lu3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-554854
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; CsLuP2O7; Cs-Lu-O-P
OSTI Identifier:
1268200
DOI:
10.17188/1268200

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on CsLuP2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268200.
Persson, Kristin, & Project, Materials. Materials Data on CsLuP2O7 by Materials Project. United States. doi:10.17188/1268200.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on CsLuP2O7 by Materials Project". United States. doi:10.17188/1268200. https://www.osti.gov/servlets/purl/1268200. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1268200,
title = {Materials Data on CsLuP2O7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {CsLuP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.64 Å. Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.16–2.23 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent LuO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–47°. There is three shorter (1.53 Å) and one longer (1.64 Å) P–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Lu3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Lu3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+, one Lu3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Cs1+, one Lu3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Lu3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Lu3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms.},
doi = {10.17188/1268200},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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