Title: Materials Data on MgIn2Ga2CuO8 by Materials Project

Abstract

MgCuIn2Ga2O8 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with three InO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, corners with four equivalent GaO5 trigonal bipyramids, an edgeedge with one CuO5 trigonal bipyramid, and edges with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. Cu2+ is bonded to five O2- atoms to form CuO5 trigonal bipyramids that share corners with three InO6 octahedra, corners with two equivalent CuO5 trigonal bipyramids, corners with four equivalent GaO5 trigonal bipyramids, an edgeedge with one MgO5 trigonal bipyramid, and edges with two equivalent GaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Cu–O bond distances ranging from 1.97–2.14 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent MgO5 trigonal bipyramids, corners with two equivalent CuO5 trigonal bipyramids, corners with two GaO5 trigonal bipyramids, and edges withmore » six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.21–2.28 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one MgO5 trigonal bipyramid, a cornercorner with one CuO5 trigonal bipyramid, corners with four GaO5 trigonal bipyramids, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.20–2.24 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three InO6 octahedra, corners with two equivalent GaO5 trigonal bipyramids, corners with four equivalent CuO5 trigonal bipyramids, an edgeedge with one GaO5 trigonal bipyramid, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Ga–O bond distances ranging from 1.89–2.16 Å. In the second Ga3+ site, Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three InO6 octahedra, corners with two equivalent GaO5 trigonal bipyramids, corners with four equivalent MgO5 trigonal bipyramids, an edgeedge with one GaO5 trigonal bipyramid, and edges with two equivalent CuO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Ga–O bond distances ranging from 1.88–2.09 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+, one Cu2+, and two equivalent Ga3+ atoms to form OMgGa2Cu trigonal pyramids that share corners with four OIn3Cu tetrahedra, corners with six OMgGa2Cu trigonal pyramids, and edges with three OMgGa2Cu trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Ga3+ atoms to form OMg2Ga2 trigonal pyramids that share corners with four OIn3Ga tetrahedra, corners with six OMgGa2Cu trigonal pyramids, and edges with three OMgGa2Cu trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+, one Cu2+, and two equivalent Ga3+ atoms to form OMgGa2Cu trigonal pyramids that share corners with four OIn3Cu tetrahedra, corners with six OMgGa2Cu trigonal pyramids, and edges with three OMgGa2Cu trigonal pyramids. In the fourth O2- site, O2- is bonded to two equivalent Cu2+ and two Ga3+ atoms to form OGa2Cu2 trigonal pyramids that share corners with four OIn3Cu tetrahedra, corners with six OMgGa2Cu trigonal pyramids, and edges with three OMgGa2Cu trigonal pyramids. In the fifth O2- site, O2- is bonded to one Cu2+ and three In3+ atoms to form distorted OIn3Cu tetrahedra that share corners with nine OIn3Cu tetrahedra, corners with four OMgGa2Cu trigonal pyramids, and edges with three OMgIn3 tetrahedra. In the sixth O2- site, O2- is bonded to three In3+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with nine OIn3Cu tetrahedra, corners with four OMg2Ga2 trigonal pyramids, and edges with three OMgIn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Mg2+ and three In3+ atoms to form distorted OMgIn3 tetrahedra that share corners with nine OIn3Cu tetrahedra, corners with four OMgGa2Cu trigonal pyramids, and edges with three OIn3Cu tetrahedra. In the eighth O2- site, O2- is bonded to three In3+ and one Ga3+ atom to form distorted OIn3Ga tetrahedra that share corners with nine OIn3Ga tetrahedra, corners with four OMgGa2Cu trigonal pyramids, and edges with three OIn3Cu tetrahedra.« less

Authors:

The Materials Project

Publication Date:

Sat May 02 00:00:00 EDT 2020

Other Number(s):

mp-1222146

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; MgIn2Ga2CuO8; Cu-Ga-In-Mg-O

OSTI Identifier:

1681564

DOI:

https://doi.org/10.17188/1681564