Title: Materials Data on Ba10Zn4Cu(WO6)5 by Materials Project

Abstract

Ba10CuZn4(WO6)5 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four ZnO6 octahedra. All Ba–O bond lengths are 2.92 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CuO6 octahedra, faces with three ZnO6 octahedra, and faces with four WO6 octahedra. There are three shorter (2.91 Å) and nine longer (2.92 Å) Ba–O bond lengths. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, faces with two ZnO6 octahedra, and faces with four WO6 octahedra. There are four shorter (2.91 Å) and eight longer (2.92 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms tomore » form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four WO6 octahedra, and faces with four ZnO6 octahedra. All Ba–O bond lengths are 2.92 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CuO6 octahedra, faces with three equivalent ZnO6 octahedra, and faces with four WO6 octahedra. There are three shorter (2.91 Å) and nine longer (2.92 Å) Ba–O bond lengths. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six ZnO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.96 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four ZnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.96 Å) and two longer (1.97 Å) W–O bond length. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five ZnO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All W–O bond lengths are 1.96 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six WO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.16 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six WO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.16 Å) and one longer (2.17 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six WO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.16 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one W6+, and one Zn2+ atom.« less

Publication Date:

2020-04-29

Other Number(s):

mp-1229016

DOE Contract Number:  

AC02-05CH11231

Research Org.:

LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Collaborations:

The Materials Project; MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE; Ba-Cu-O-W-Zn; Ba10Zn4Cu(WO6)5; crystal structure

OSTI Identifier:

1753134

DOI:

https://doi.org/10.17188/1753134