Title: Materials Data on Rb3Yb2(PO4)3 by Materials Project

Abstract

Rb3Yb2(PO4)3 crystallizes in the cubic I2_13 space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.91 Å) and two longer (3.01 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.35 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.11–3.26 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.32–3.55 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.36 Å. There are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PO4 tetrahedra. There are four shorter (2.27 Å) and two longer (2.37 Å)more » Yb–O bond lengths. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 pentagonal pyramids that share corners with six PO4 tetrahedra. There are four shorter (2.24 Å) and two longer (2.29 Å) Yb–O bond lengths. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.34 Å) and three longer (2.35 Å) Yb–O bond lengths. 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 two YbO6 octahedra and corners with two equivalent YbO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 11–34°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three YbO6 octahedra and a cornercorner with one YbO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–40°. All P–O bond lengths are 1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Yb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Yb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Yb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Rb1+, one Yb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Yb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Yb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+, one Yb3+, and one P5+ atom.« less

Authors:

The Materials Project

Publication Date:

Fri Mar 21 00:00:00 EDT 2014

Other Number(s):

mp-640715

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; Rb3Yb2(PO4)3; O-P-Rb-Yb

OSTI Identifier:

1279959

DOI:

https://doi.org/10.17188/1279959