Title: Materials Data on K6Pd3(BrCl2)4 by Materials Project

Abstract

K6Pd3(BrCl2)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to two equivalent Br1- and six Cl1- atoms. Both K–Br bond lengths are 3.44 Å. There are four shorter (3.32 Å) and two longer (3.34 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to four Br1- and four Cl1- atoms. There are two shorter (3.38 Å) and two longer (3.39 Å) K–Br bond lengths. All K–Cl bond lengths are 3.35 Å. In the third K1+ site, K1+ is bonded in a body-centered cubic geometry to two equivalent Br1- and six Cl1- atoms. Both K–Br bond lengths are 3.44 Å. There are a spread of K–Cl bond distances ranging from 3.30–3.36 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to two Br1- and two equivalent Cl1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Pd–Br bond lengths. Both Pd–Cl bond lengths are 2.34 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangularmore » see-saw-like geometry to one Br1- and three Cl1- atoms. The Pd–Br bond length is 2.47 Å. There are a spread of Pd–Cl bond distances ranging from 2.33–2.35 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted BrK4Pd square pyramids that share a cornercorner with one BrK4Pd square pyramid, corners with twelve ClK4Pd square pyramids, edges with two equivalent BrK4Pd square pyramids, edges with four ClK4Pd square pyramids, and faces with two equivalent ClK4Pd square pyramids. In the second Br1- site, Br1- is bonded to four K1+ and one Pd2+ atom to form distorted BrK4Pd square pyramids that share corners with two equivalent BrK4Pd square pyramids, corners with eleven ClK4Pd square pyramids, edges with three BrK4Pd square pyramids, edges with three ClK4Pd square pyramids, and faces with two ClK4Pd square pyramids. In the third Br1- site, Br1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted BrK4Pd square pyramids that share corners with five BrK4Pd square pyramids, corners with eight ClK4Pd square pyramids, edges with two equivalent ClK4Pd square pyramids, edges with four BrK4Pd square pyramids, and faces with two equivalent ClK4Pd square pyramids. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with five BrK4Pd square pyramids, corners with eight ClK4Pd square pyramids, edges with two BrK4Pd square pyramids, edges with four ClK4Pd square pyramids, and faces with two ClK4Pd square pyramids. In the second Cl1- site, Cl1- is bonded to four K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with six BrK4Pd square pyramids, corners with seven ClK4Pd square pyramids, edges with two BrK4Pd square pyramids, edges with four ClK4Pd square pyramids, a faceface with one BrK4Pd square pyramid, and a faceface with one ClK4Pd square pyramid. In the third Cl1- site, Cl1- is bonded to four K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with six BrK4Pd square pyramids, corners with seven ClK4Pd square pyramids, an edgeedge with one BrK4Pd square pyramid, edges with five ClK4Pd square pyramids, and faces with two BrK4Pd square pyramids. In the fourth Cl1- site, Cl1- is bonded to four equivalent K1+ and one Pd2+ atom to form distorted ClK4Pd square pyramids that share corners with four equivalent BrK4Pd square pyramids, corners with nine ClK4Pd square pyramids, an edgeedge with one BrK4Pd square pyramid, edges with five ClK4Pd square pyramids, a faceface with one BrK4Pd square pyramid, and a faceface with one ClK4Pd square pyramid.« less

Authors:

The Materials Project

Publication Date:

2020-05-01

Other Number(s):

mp-1223762

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; K6Pd3(BrCl2)4; Br-Cl-K-Pd

OSTI Identifier:

1680190

DOI:

https://doi.org/10.17188/1680190