Materials Data on Yb2PbSe4 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1672519· OSTI ID:1672519

Yb2PbSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with four equivalent PbSe7 pentagonal bipyramids, corners with four equivalent YbSe6 pentagonal pyramids, edges with four equivalent YbSe6 octahedra, and edges with three equivalent PbSe7 pentagonal bipyramids. There are a spread of Yb–Se bond distances ranging from 2.85–2.96 Å. In the second Yb3+ site, Yb3+ is bonded to six Se2- atoms to form distorted YbSe6 pentagonal pyramids that share corners with four equivalent YbSe6 octahedra, corners with six equivalent PbSe7 pentagonal bipyramids, an edgeedge with one PbSe7 pentagonal bipyramid, edges with four equivalent YbSe6 pentagonal pyramids, and a faceface with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Yb–Se bond distances ranging from 2.88–3.04 Å. Pb2+ is bonded to seven Se2- atoms to form distorted PbSe7 pentagonal bipyramids that share corners with four equivalent YbSe6 octahedra, corners with six equivalent YbSe6 pentagonal pyramids, edges with three equivalent YbSe6 octahedra, an edgeedge with one YbSe6 pentagonal pyramid, faces with two equivalent PbSe7 pentagonal bipyramids, and a faceface with one YbSe6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 19–80°. There are a spread of Pb–Se bond distances ranging from 3.06–3.46 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Pb2+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Pb2+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Yb3+ and two equivalent Pb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Yb3+ and one Pb2+ 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: 1672519
• Report Number(s): mp-1194123
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Pb-Se-Yb
Yb2PbSe4
crystal structure