Title: Materials Data on Pr4(LuS2)11 by Materials Project

Abstract

Pr4(LuS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded to seven S atoms to form distorted LuS7 pentagonal bipyramids that share corners with three LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Lu–S bond distances ranging from 2.66–2.85 Å. In the second Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Lu–S bond distances ranging from 2.61–2.73 Å. In the third Lu site, Lu is bonded to six S atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent LuS7 pentagonal bipyramids, and edges with four LuS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Lu–S bond distances ranging from 2.62–2.75 Å. In the fourth Lu site, Lu is bonded to six S atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra,more » a cornercorner with one LuS7 pentagonal bipyramid, edges with four equivalent LuS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Lu–S bond distances ranging from 2.63–2.74 Å. In the fifth Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Lu–S bond distances ranging from 2.62–2.73 Å. In the sixth Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.69 Å) and two longer (2.72 Å) Lu–S bond lengths. 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 2.92–3.04 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 2.91–3.42 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Lu and two equivalent Pr atoms to form SPr2Lu3 trigonal bipyramids that share corners with two equivalent SPr2Lu3 square pyramids, corners with two equivalent SPr3Lu2 trigonal bipyramids, corners with two SPrLu3 trigonal pyramids, an edgeedge with one SPr2Lu3 square pyramid, edges with five SPr2Lu3 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Lu atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Lu and one Pr atom. In the fourth S site, S is bonded to three Lu and two equivalent Pr atoms to form SPr2Lu3 square pyramids that share corners with six SPr2Lu3 trigonal bipyramids, corners with two equivalent SPrLu3 trigonal pyramids, edges with four SPr2Lu3 square pyramids, edges with two SPr2Lu3 trigonal bipyramids, and an edgeedge with one SPrLu3 trigonal pyramid. In the fifth S site, S is bonded to three Lu and two equivalent Pr atoms to form SPr2Lu3 square pyramids that share corners with two equivalent SPr2Lu3 square pyramids, corners with four SPr3Lu2 trigonal bipyramids, edges with five SPr2Lu3 square pyramids, an edgeedge with one SPr3Lu2 trigonal bipyramid, and edges with two equivalent SPrLu3 trigonal pyramids. In the sixth S site, S is bonded to three Lu and two equivalent Pr atoms to form SPr2Lu3 square pyramids that share corners with four SPr2Lu3 square pyramids, corners with two equivalent SPr3Lu2 trigonal bipyramids, corners with two equivalent SPrLu3 trigonal pyramids, edges with four SPr2Lu3 square pyramids, and edges with three SPr3Lu2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Lu and three Pr atoms to form distorted SPr3Lu2 trigonal bipyramids that share corners with six SPr2Lu3 square pyramids, corners with four equivalent SLu4 trigonal pyramids, edges with two SPr2Lu3 square pyramids, edges with six SPr2Lu3 trigonal bipyramids, and edges with three SPrLu3 trigonal pyramids. In the eighth S site, S is bonded to three Lu and one Pr atom to form SPrLu3 trigonal pyramids that share corners with four SPr2Lu3 square pyramids, corners with two SPr2Lu3 trigonal bipyramids, corners with five SPrLu3 trigonal pyramids, edges with three SPr2Lu3 square pyramids, and edges with two equivalent SPr3Lu2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Lu atoms. In the tenth S site, S is bonded to four Lu atoms to form distorted SLu4 trigonal pyramids that share corners with five SPr2Lu3 trigonal bipyramids, corners with five SPrLu3 trigonal pyramids, edges with three SPr2Lu3 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Lu and three Pr atoms to form distorted SPr3Lu2 trigonal bipyramids that share corners with four SPr2Lu3 square pyramids, corners with two equivalent SPr2Lu3 trigonal bipyramids, a cornercorner with one SPrLu3 trigonal pyramid, edges with three SPr2Lu3 square pyramids, and edges with five SPr2Lu3 trigonal bipyramids.« less

Authors:

The Materials Project

Publication Date:

2020-04-30

Other Number(s):

mp-1196820

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; Pr4(LuS2)11; Lu-Pr-S

OSTI Identifier:

1749248

DOI:

https://doi.org/10.17188/1749248