Title: Materials Data on Pr4(YS2)11 by Materials Project

Abstract

Pr4(YS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.93–3.07 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.45 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Y–S bond distances ranging from 2.71–2.90 Å. In the second Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Y–S bond distances ranging from 2.65–2.80 Å. In the third Y site, Y is bonded to six S atoms to form YS6 octahedra that share cornersmore » with three equivalent YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, and edges with four YS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–S bond distances ranging from 2.67–2.81 Å. In the fourth Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one YS7 pentagonal bipyramid, edges with four equivalent YS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–S bond distances ranging from 2.67–2.78 Å. In the fifth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Y–S bond distances ranging from 2.67–2.79 Å. In the sixth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.74 Å) and four longer (2.75 Å) Y–S bond lengths. There are eleven inequivalent S sites. In the first S site, S is bonded to two equivalent Pr and three Y atoms to form SPr2Y3 trigonal bipyramids that share corners with two equivalent SPr2Y3 square pyramids, corners with two equivalent SPr3Y2 trigonal bipyramids, corners with two SPrY3 trigonal pyramids, an edgeedge with one SPr2Y3 square pyramid, edges with five SPr2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Y atoms. In the third S site, S is bonded in a 4-coordinate geometry to one Pr and three Y atoms. In the fourth S site, S is bonded to two equivalent Pr and three Y atoms to form SPr2Y3 square pyramids that share corners with six SPr2Y3 trigonal bipyramids, corners with two equivalent SPrY3 trigonal pyramids, edges with four SPr2Y3 square pyramids, edges with two SPr2Y3 trigonal bipyramids, and an edgeedge with one SPrY3 trigonal pyramid. In the fifth S site, S is bonded to two equivalent Pr and three Y atoms to form SPr2Y3 square pyramids that share corners with two equivalent SPr2Y3 square pyramids, corners with four SPr3Y2 trigonal bipyramids, edges with five SPr2Y3 square pyramids, an edgeedge with one SPr3Y2 trigonal bipyramid, and edges with two equivalent SPrY3 trigonal pyramids. In the sixth S site, S is bonded to two equivalent Pr and three Y atoms to form SPr2Y3 square pyramids that share corners with four SPr2Y3 square pyramids, corners with two equivalent SPr3Y2 trigonal bipyramids, corners with two equivalent SPrY3 trigonal pyramids, edges with four SPr2Y3 square pyramids, and edges with three SPr3Y2 trigonal bipyramids. In the seventh S site, S is bonded to three Pr and two equivalent Y atoms to form distorted SPr3Y2 trigonal bipyramids that share corners with six SPr2Y3 square pyramids, corners with four equivalent SY4 trigonal pyramids, edges with two SPr2Y3 square pyramids, edges with six SPr2Y3 trigonal bipyramids, and edges with three SPrY3 trigonal pyramids. In the eighth S site, S is bonded to one Pr and three Y atoms to form SPrY3 trigonal pyramids that share corners with four SPr2Y3 square pyramids, corners with two SPr2Y3 trigonal bipyramids, corners with five SPrY3 trigonal pyramids, edges with three SPr2Y3 square pyramids, and edges with two equivalent SPr3Y2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Y atoms. In the tenth S site, S is bonded to four Y atoms to form distorted SY4 trigonal pyramids that share corners with five SPr2Y3 trigonal bipyramids, corners with five SPrY3 trigonal pyramids, edges with three SPr2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the eleventh S site, S is bonded to three Pr and two equivalent Y atoms to form distorted SPr3Y2 trigonal bipyramids that share corners with four SPr2Y3 square pyramids, corners with two equivalent SPr2Y3 trigonal bipyramids, a cornercorner with one SPrY3 trigonal pyramid, edges with three SPr2Y3 square pyramids, and edges with five SPr2Y3 trigonal bipyramids.« less

Publication Date:

Wed Apr 29 04:00:00 UTC 2020

Other Number(s):

mp-1197117

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Pr-S-Y; Pr4(YS2)11; crystal structure

OSTI Identifier:

1697490

DOI:

https://doi.org/10.17188/1697490