Title: Materials Data on Yb5Co19P12 by Materials Project

Abstract

Yb5Co19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six equivalent P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with nine CoP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. All Yb–P bond lengths are 2.80 Å. In the second Yb2+ site, Yb2+ is bonded to six P3- atoms to form distorted YbP6 pentagonal pyramids that share corners with four equivalent YbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two equivalent YbP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent YbP6 pentagonal pyramids. There are five shorter (2.85 Å) and one longer (2.87 Å) Yb–P bond lengths. There are five inequivalent Co+1.37+ sites. In the first Co+1.37+ site, Co+1.37+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four YbP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, edges with three YbP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.32 Å) Co–P bond lengths. In the second Co+1.37+ site, Co+1.37+ is bonded inmore » a 5-coordinate geometry to five P3- atoms. There are one shorter (2.19 Å) and four longer (2.57 Å) Co–P bond lengths. In the third Co+1.37+ site, Co+1.37+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent YbP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three YbP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.22–2.32 Å. In the fourth Co+1.37+ site, Co+1.37+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight YbP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent YbP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.20 Å) Co–P bond lengths. In the fifth Co+1.37+ site, Co+1.37+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Co–P bond lengths are 2.17 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Yb2+ and five Co+1.37+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.37+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Yb2+ and seven Co+1.37+ atoms.« less

Authors:

The Materials Project

Publication Date:

Thu Apr 30 00:00:00 EDT 2020

Other Number(s):

mp-1207639

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; Yb5Co19P12; Co-P-Yb

OSTI Identifier:

1738998

DOI:

https://doi.org/10.17188/1738998