Materials Data on K2PdN2(ClO2)2 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1277758· OSTI ID:1277758

K2PdN2(O2Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- and three Cl1- atoms to form distorted edge-sharing KCl3O5 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.90–3.03 Å. There are a spread of K–Cl bond distances ranging from 3.16–3.25 Å. In the second K1+ site, K1+ is bonded to five O2- and three Cl1- atoms to form distorted edge-sharing KCl3O5 hexagonal bipyramids. There are a spread of K–O bond distances ranging from 2.89–3.02 Å. There are a spread of K–Cl bond distances ranging from 3.16–3.24 Å. Pd2+ is bonded in a distorted rectangular see-saw-like geometry to two N3+ and two Cl1- atoms. Both Pd–N bond lengths are 2.07 Å. Both Pd–Cl bond lengths are 2.34 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to one Pd2+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to one Pd2+ and two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Pd2+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Pd2+ 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: 1277758
• Report Number(s): mp-613733
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cl-K-N-O-Pd
K2PdN2(ClO2)2
crystal structure