Title: Materials Data on Na8Ga42O67 by Materials Project

Abstract

Na8Ga42O67 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–68°. There are a spread of Na–O bond distances ranging from 2.12–2.24 Å. In the second Na site, Na is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.89 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.87 Å. In the fourth Na site, Na is bonded to four O atoms to form NaO4 tetrahedra that share corners with twelve GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Na–O bond distances ranging from 2.18–2.23 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.05–2.51 Å. In the sixth Na site, Namore » is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.89 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.97 Å. In the eighth Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.15–2.19 Å. There are forty-two inequivalent Ga sites. In the first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.86–2.34 Å. In the second Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent NaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.12 Å. In the third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.21 Å. In the fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.21 Å. In the fifth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of Ga–O bond distances ranging from 1.87–1.98 Å. In the sixth Ga site, Ga is bonded in a trigonal planar geometry to three O atoms. There are a spread of Ga–O bond distances ranging from 1.79–1.84 Å. In the seventh Ga site, Ga is bonded in a trigonal planar geometry to three O atoms. There are a spread of Ga–O bond distances ranging from 1.79–1.85 Å. In the eighth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.05 Å. In the ninth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. In the tenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.14 Å. In the eleventh Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.12 Å. In the twelfth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.91 Å) and one longer (1.93 Å) Ga–O bond length. In the thirteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.12 Å. In the fourteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.88–2.22 Å. In the fifteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with two equivalent GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.13 Å. In the sixteenth Ga site, Ga is bonded to four O atoms to form distorted GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ga–O bond distances ranging from 1.82–1.90 Å. In the seventeenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the eighteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.14 Å. In the nineteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.24 Å. In the twentieth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.23 Å. In the twenty-first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.11 Å. In the twenty-second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Ga–O bond distances ranging from 1.89–1.92 Å. In the twenty-third Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ga–O bond distances ranging from 1.81–1.95 Å. In the twenty-fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.17 Å. In the twenty-fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.13 Å. In the twenty-sixth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the twenty-seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Ga–O bond distances ranging from 1.83–1.94 Å. In the twenty-eighth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Ga–O bond distances ranging from 1.81–1.91 Å. In the twenty-ninth Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.42 Å. In the thirtieth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.26 Å. In the thirty-first Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.93–2.31 Å. In the thirty-second Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Ga–O bond distances ranging from 1.89–2.01 Å. In the thirty-third Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.92–2.23 Å. In the thirty-fourth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with five GaO4 tetrahedra and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.21 Å. In the thirty-fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.24 Å. In the thirty-sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Ga–O bond distances ranging from 1.81–1.90 Å. In the thirty-seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with six GaO6 octahedra and a cornercorner with one GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Ga–O bond distances ranging from 1.78–1.96 Å. In the thirty-eighth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There is two shorter (1.90 Å) and two longer (1.91 Å) Ga–O bond length. In the thirty-ninth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with two equivalent NaO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with six GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.91–2.11 Å. In the fortieth Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.89–2.33 Å. In the forty-first Ga site, Ga is bonded to six O atoms to form distorted GaO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with three GaO4 tetrahedra, and edges with five GaO6 octahedra. There are a spread of Ga–O bond distances ranging from« less

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-685217

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; Na8Ga42O67; Ga-Na-O

OSTI Identifier:

1284130

DOI:

https://doi.org/10.17188/1284130