Materials Data on Na2PdW6S2(NO3)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1731191· OSTI ID:1731191

Na2W6PdS2(NO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a trigonal planar geometry to one N3- and two O2- atoms. The Na–N bond length is 2.37 Å. There are one shorter (2.23 Å) and one longer (2.36 Å) Na–O bond lengths. There are three inequivalent W3+ sites. In the first W3+ site, W3+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.26 Å. In the second W3+ site, W3+ is bonded in a bent 150 degrees geometry to one N3- and one O2- atom. The W–N bond length is 1.96 Å. The W–O bond length is 2.22 Å. In the third W3+ site, W3+ is bonded in a bent 120 degrees geometry to one N3- and one O2- atom. The W–N bond length is 1.86 Å. The W–O bond length is 2.19 Å. Pd2+ is bonded in a linear geometry to two equivalent S2- atoms. Both Pd–S bond lengths are 2.27 Å. N3- is bonded in a trigonal non-coplanar geometry to one Na1+ and two W3+ atoms. S2- is bonded in a distorted trigonal non-coplanar geometry to one Pd2+ and three O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two W3+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one W3+, 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: 1731191
• Report Number(s): mp-1211023
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
N-Na-O-Pd-S-W
Na2PdW6S2(NO3)2
crystal structure