Materials Data on Yb2S3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1709284· OSTI ID:1709284

Yb2S3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.71–2.85 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of distorted edge, face, and corner-sharing YbS6 octahedra. There are a spread of Yb–S bond distances ranging from 2.72–2.99 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Yb–S bond distances ranging from 2.77–3.01 Å. In the fourth Yb3+ site, Yb3+ is bonded to six S2- atoms to form a mixture of distorted edge and corner-sharing YbS6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–74°. There are a spread of Yb–S bond distances ranging from 2.75–3.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to five Yb3+ atoms to form distorted SYb5 trigonal bipyramids that share corners with two equivalent SYb4 trigonal pyramids, edges with two equivalent SYb5 trigonal bipyramids, and edges with two equivalent SYb4 trigonal pyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom. The S–S bond length is 2.06 Å. In the third S2- site, S2- is bonded to five Yb3+ atoms to form distorted SYb5 trigonal bipyramids that share corners with six equivalent SYb4 trigonal pyramids and edges with two equivalent SYb5 trigonal bipyramids. In the fourth S2- site, S2- is bonded to four Yb3+ atoms to form distorted SYb4 trigonal pyramids that share corners with four SYb5 trigonal bipyramids, corners with two equivalent SYb4 trigonal pyramids, an edgeedge with one SYb5 trigonal bipyramid, and an edgeedge with one SYb4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Yb3+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one S2- atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1709284
• Report Number(s): mp-1194071
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
S-Yb
Yb2S3
crystal structure