Title: Materials Data on Ba2Zn2Cr7Ga2(SnO11)2 by Materials Project

Abstract

Ba2Cr7Zn2Ga2(SnO11)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, corners with three equivalent GaO4 tetrahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent GaO4 tetrahedra, faces with three equivalent BaO12 cuboctahedra, and faces with four equivalent SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.94–3.12 Å. There are two inequivalent Cr+3.14+ sites. In the first Cr+3.14+ site, Cr+3.14+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, a cornercorner with one GaO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, an edgeedge with one BaO12 cuboctahedra, and edges with five CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. In the second Cr+3.14+ site, Cr+3.14+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent CrO6 octahedra. All Cr–O bond lengths are 2.01 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share cornersmore » with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.00 Å) and one longer (2.03 Å) Zn–O bond lengths. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent CrO6 octahedra, corners with three equivalent SnO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.86 Å) and one longer (1.92 Å) Ga–O bond length. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent CrO6 octahedra, corners with three equivalent GaO4 tetrahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Sn–O bond lengths are 2.10 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Cr+3.14+ and one Zn2+ atom to form distorted OZnCr3 trigonal pyramids that share corners with three equivalent OCr3Ga tetrahedra and corners with nine equivalent OZnCr3 trigonal pyramids. In the second O2- site, O2- is bonded to three equivalent Cr+3.14+ and one Ga3+ atom to form a mixture of distorted edge and corner-sharing OCr3Ga tetrahedra. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Ba2+, one Ga3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, two equivalent Cr+3.14+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded to three Cr+3.14+ and one Zn2+ atom to form distorted OZnCr3 trigonal pyramids that share corners with eight OZnCr3 trigonal pyramids, an edgeedge with one OCr3Ga tetrahedra, and edges with two equivalent OZnCr3 trigonal pyramids.« less

Authors:

The Materials Project

Publication Date:

2020-04-30

Other Number(s):

mp-1214629

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; Ba2Zn2Cr7Ga2(SnO11)2; Ba-Cr-Ga-O-Sn-Zn

OSTI Identifier:

1698551

DOI:

https://doi.org/10.17188/1698551