Title: Materials Data on Ga2CuO4 by Materials Project

Abstract

CuGa2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Cu–O bond distances ranging from 1.97–2.02 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Cu–O bond distances ranging from 1.96–2.02 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.12 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO4 tetrahedra, corners with four GaO4 tetrahedra, an edgeedge with one CuO6more » octahedra, and edges with five GaO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.12 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six GaO4 tetrahedra, edges with two CuO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.12 Å. In the sixth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six GaO4 tetrahedra, edges with two CuO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.06–2.11 Å. In the seventh Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six GaO4 tetrahedra, edges with two CuO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.11 Å. In the eighth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six GaO4 tetrahedra, edges with two CuO6 octahedra, and edges with four equivalent GaO6 octahedra. There are four shorter (2.07 Å) and two longer (2.11 Å) Cu–O bond lengths. In the ninth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six GaO4 tetrahedra, edges with two CuO6 octahedra, and edges with four GaO6 octahedra. There are four shorter (2.07 Å) and two longer (2.11 Å) Cu–O bond lengths. In the tenth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six GaO4 tetrahedra, edges with two CuO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.11 Å. In the eleventh Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six GaO4 tetrahedra, edges with two CuO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.07–2.12 Å. In the twelfth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one CuO4 tetrahedra, corners with five GaO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.12 Å. There are eighteen inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Ga–O bond distances ranging from 1.89–1.95 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ga–O bond distances ranging from 1.89–1.94 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three CuO4 tetrahedra, corners with three GaO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.06 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two CuO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.07 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six CuO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent CuO4 tetrahedra, corners with four GaO4 tetrahedra, edges with three CuO6 octahedra, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.98–2.05 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two CuO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.08 Å. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six CuO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Ga–O bond distances ranging from 1.87–1.91 Å. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six CuO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.89 Å) and two longer (1.91 Å) Ga–O bond length. In the tenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.03 Å. In the eleventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six CuO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.89 Å) and two longer (1.91 Å) Ga–O bond length. In the twelfth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six CuO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.88 Å) and two longer (1.91 Å) Ga–O bond length. In the thirteenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four CuO6 octahedra. There are two shorter (2.00 Å) and four longer (2.03 Å) Ga–O bond lengths. In the fourteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six CuO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is two shorter (1.89 Å) and two longer (1.91 Å) Ga–O bond length. In the fifteenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six CuO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the sixteenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Ga–O bond distances ranging from 2.00–2.03 Å. In the seventeenth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six CuO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ga–O bond distances ranging from 1.87–1.90 Å. In the eighteenth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one CuO4 tetrahedra, corners with five GaO4 tetrahedra, edges with three CuO6 octahedra, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.07 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Cu2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa3Cu trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu2+ and two Ga3+ atoms. In the third O2- site, O2- is bonded to two Cu2+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa2Cu2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Cu2+ and three Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa3Cu trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu2+ and three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Ga3+ atoms. In the seventh O2- site, O2- is bonded to two Cu2+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing OGa2Cu2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu2+ and three Ga3+ atoms. In the ninth O2- site, O2- is bonded to four Ga3+ atoms to form distorted corner-sharing OGa4 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu2+ and three Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu2+ and two Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu2+ and three Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu2+ and two Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu2+ and three Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu2+ and three Ga3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu2+ and three Ga3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu2+ and two Ga3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu2+ and three Ga3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu2+ and three Ga3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu2+ and two Ga3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu2+ and three Ga3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu2+ and three Ga3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu2+ and two Ga3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu2+ and three Ga3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Cu2+ and three Ga3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular s« less

Authors:

The Materials Project

Publication Date:

Fri Jun 23 00:00:00 EDT 2017

Other Number(s):

mp-685544

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; Ga2CuO4; Cu-Ga-O

OSTI Identifier:

1284197

DOI:

https://doi.org/10.17188/1284197