Materials Data on NaYb(PS3)2 by Materials Project

Dataset · Wed Jul 15 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1187387· OSTI ID:1187387

NaYbP2S6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.91–3.03 Å. Yb3+ is bonded to seven S2- atoms to form distorted edge-sharing YbS7 pentagonal bipyramids. There are a spread of Yb–S bond distances ranging from 2.87–2.98 Å. There are two inequivalent P4+ sites. In the first P4+ site, P4+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.95–1.97 Å. In the second P4+ site, P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 2.01–2.06 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Yb3+, and one P4+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to one Yb3+ and one P4+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to one Na1+, one Yb3+, and one P4+ atom. In the fourth S2- site, S2- is bonded to one Na1+, two equivalent Yb3+, and one P4+ atom to form distorted edge-sharing SNaYb2P tetrahedra. In the fifth S2- site, S2- is bonded in a distorted L-shaped geometry to one Yb3+ and one P4+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Yb3+, and one P4+ 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: 1187387
• Report Number(s): mp-10838
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-P-S-Yb
NaYb(PS3)2
crystal structure