Title: Materials Data on KCu3Ag(MoO4)4 by Materials Project

Abstract

KAgCu3(MoO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one KO6 octahedra, and an edgeedge with one CuO6 octahedra. There are a spread of K–O bond distances ranging from 2.71–2.92 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form distorted MoO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Mo–O bond distances ranging from 1.75–1.93 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one KO6 octahedra and corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 14–75°. There are a spread of Mo–O bond distances ranging from 1.75–1.94 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Mo–Omore » bond distances ranging from 1.77–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with three equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. Ag1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.81 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one KO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.67 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.58 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo6+, and one Ag1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, one Ag1+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mo6+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+, one Ag1+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Ag1+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+, one Ag1+, and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+, one Ag1+, and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Mo6+, and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo6+, and one Cu2+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and two Cu2+ atoms.« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-699550

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; KCu3Ag(MoO4)4; Ag-Cu-K-Mo-O

OSTI Identifier:

1285530

DOI:

https://doi.org/10.17188/1285530