Materials Data on Zn3(PS4)2 by Materials Project

Dataset · Thu Jul 23 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1204733· OSTI ID:1204733

Zn3(PS4)2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra and corners with four equivalent PS4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.44 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent PS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with six ZnS4 tetrahedra. There are two shorter (2.02 Å) and two longer (2.11 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one P5+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one P5+ 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: 1204733
• Report Number(s): mp-30311
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
P-S-Zn
Zn3(PS4)2
crystal structure