Materials Data on KHfCu3Se4 by Materials Project

Dataset · Fri Jan 11 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1689601· OSTI ID:1689601

KHfCu3Se4 crystallizes in the cubic P-43m space group. The structure is three-dimensional. K1+ is bonded to four equivalent Se2- atoms to form KSe4 tetrahedra that share corners with four equivalent HfSe4 tetrahedra and corners with twelve equivalent CuSe4 tetrahedra. All K–Se bond lengths are 2.91 Å. Hf4+ is bonded to four equivalent Se2- atoms to form HfSe4 tetrahedra that share corners with four equivalent KSe4 tetrahedra and edges with six equivalent CuSe4 tetrahedra. All Hf–Se bond lengths are 2.47 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent KSe4 tetrahedra, corners with eight equivalent CuSe4 tetrahedra, and edges with two equivalent HfSe4 tetrahedra. All Cu–Se bond lengths are 2.62 Å. Se2- is bonded to one K1+, one Hf4+, and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SeKHfCu3 trigonal bipyramids.

• 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: 1689601
• Report Number(s): mp-1180884
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cu-Hf-K-Se
KHfCu3Se4
crystal structure