Materials Data on Zr(PS3)2 by Materials Project

Dataset · Tue Jul 14 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1307963· OSTI ID:1307963

The Materials Project

Zr(PS3)2 crystallizes in the tetragonal P4_2/m space group. The structure is one-dimensional and consists of one Zr(PS3)2 ribbon oriented in the (0, 0, 1) direction. Zr2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are four shorter (2.62 Å) and four longer (2.89 Å) Zr–S bond lengths. P5+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.02 Å) and one longer (2.05 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Zr2+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Zr2+ and one P5+ atom.

• Research Organization: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES)
• Contributing Organization: MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231; EDCBEE
• OSTI ID: 1307963
• Report Number(s): mp-8203
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Zr(PS3)2
P-S-Zr