Title: Materials Data on Pr2Sn3(PbS4)3 by Materials Project

Abstract

Pr2Sn3(PbS4)3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.28 Å. In the second Pr3+ site, Pr3+ is bonded to seven S2- atoms to form distorted PrS7 pentagonal bipyramids that share corners with two equivalent SnS6 octahedra, edges with four SnS6 octahedra, and edges with two equivalent PrS7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Pr–S bond distances ranging from 2.89–2.91 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.97–3.35 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to nine S2- atoms. There are a spread of Pb–S bond distances ranging from 2.97–3.73 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.89–3.41 Å. There are three inequivalent Sn4+ sites.more » In the first Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share edges with two equivalent SnS6 octahedra and edges with two equivalent PrS7 pentagonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.54–2.67 Å. In the second Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with two equivalent PrS7 pentagonal bipyramids, edges with two equivalent SnS6 octahedra, and edges with two equivalent PrS7 pentagonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.55–2.64 Å. In the third Sn4+ site, Sn4+ is bonded to five S2- atoms to form corner-sharing SnS5 trigonal bipyramids. There are a spread of Sn–S bond distances ranging from 2.44–2.58 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pr3+, two equivalent Pb2+, and one Sn4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pr3+, two equivalent Pb2+, and one Sn4+ atom. In the fourth S2- site, S2- is bonded in a distorted single-bond geometry to four Pb2+ and one Sn4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pr3+, two equivalent Pb2+, and one Sn4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Pr3+, two equivalent Pb2+, and one Sn4+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pr3+, two equivalent Pb2+, and one Sn4+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to one Pr3+, two Pb2+, and two equivalent Sn4+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one Pr3+, one Pb2+, and two equivalent Sn4+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one Pr3+, one Pb2+, and two equivalent Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to one Pr3+, two equivalent Pb2+, and two equivalent Sn4+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to one Pr3+, one Pb2+, and two equivalent Sn4+ atoms.« less

Authors:

The Materials Project

Publication Date:

Sat Jan 12 00:00:00 EST 2019

Other Number(s):

mp-1210183

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; Pr2Sn3(PbS4)3; Pb-Pr-S-Sn

OSTI Identifier:

1714138

DOI:

https://doi.org/10.17188/1714138