DOI: 10.17188/1263268
title: Materials Data on Ga41N11O45 by Materials Project

description: Ga41N11O45 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirty-four inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ga–O bond distances ranging from 1.92–1.97 Å. In the second Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.94 Å. There are three shorter (2.03 Å) and two longer (2.08 Å) Ga–O bond lengths. In the third Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with five GaNO5 octahedra. The Ga–N bond length is 1.93 Å. There are a spread of Ga–O bond distances ranging from 1.97–2.14 Å. In the fourth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Ga–O bond distances ranging from 1.83–2.08 Å. In the fifth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six GaNO3 tetrahedra and edges with five GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.94–2.13 Å. In the sixth Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with three GaNO5 octahedra. The Ga–N bond length is 1.96 Å. There are a spread of Ga–O bond distances ranging from 2.01–2.11 Å. In the seventh Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Ga–O bond distances ranging from 1.82–2.04 Å. In the eighth Ga site, Ga is bonded in a 6-coordinate geometry to one N and five O atoms. The Ga–N bond length is 1.95 Å. There are a spread of Ga–O bond distances ranging from 1.86–2.42 Å. In the ninth Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.97 Å. There are a spread of Ga–O bond distances ranging from 1.99–2.11 Å. In the tenth Ga site, Ga is bonded to one N and three O atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 52–57°. The Ga–N bond length is 1.94 Å. There is one shorter (1.81 Å) and two longer (1.96 Å) Ga–O bond length. In the eleventh Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ga–O bond distances ranging from 1.90–1.94 Å. In the twelfth Ga site, Ga is bonded to one N and five O atoms to form distorted GaNO5 octahedra that share corners with six GaNO3 tetrahedra and edges with five GaNO5 octahedra. The Ga–N bond length is 1.96 Å. There are a spread of Ga–O bond distances ranging from 1.89–2.29 Å. In the thirteenth Ga site, Ga is bonded to two N and four O atoms to form GaN2O4 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaNO5 octahedra. There is one shorter (1.97 Å) and one longer (1.98 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.04–2.13 Å. In the fourteenth Ga site, Ga is bonded to six O atoms to form GaO6 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaNO5 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the fifteenth Ga site, Ga is bonded to one N and three O atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. The Ga–N bond length is 1.88 Å. There is two shorter (1.85 Å) and one longer (2.04 Å) Ga–O bond length. In the sixteenth Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.93 Å. There are a spread of Ga–O bond distances ranging from 2.04–2.09 Å. In the seventeenth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is three shorter (1.93 Å) and one longer (1.95 Å) Ga–O bond length. In the eighteenth Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.95 Å. There are a spread of Ga–O bond distances ranging from 2.05–2.08 Å. In the nineteenth Ga site, Ga is bonded to two N and four O atoms to form GaN2O4 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. There is one shorter (1.97 Å) and one longer (1.98 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.04–2.13 Å. In the twentieth Ga site, Ga is bonded to two N and two equivalent O atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. Both Ga–N bond lengths are 1.91 Å. Both Ga–O bond lengths are 1.97 Å. In the twenty-first Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is two shorter (1.93 Å) and two longer (1.94 Å) Ga–O bond length. In the twenty-second Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.05–2.08 Å. In the twenty-third Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are four shorter (2.06 Å) and one longer (2.07 Å) Ga–O bond lengths. In the twenty-fourth Ga site, Ga is bonded to two N and two equivalent O atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is one shorter (1.89 Å) and one longer (1.90 Å) Ga–N bond length. Both Ga–O bond lengths are 1.95 Å. In the twenty-fifth Ga site, Ga is bonded to two N and four O atoms to form GaN2O4 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. There is one shorter (1.97 Å) and one longer (1.98 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.05–2.13 Å. In the twenty-sixth Ga site, Ga is bonded to four O atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There is two shorter (1.93 Å) and two longer (1.94 Å) Ga–O bond length. In the twenty-seventh Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.05–2.08 Å. In the twenty-eighth Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are two shorter (2.06 Å) and three longer (2.07 Å) Ga–O bond lengths. In the twenty-ninth Ga site, Ga is bonded to two N and four O atoms to form GaN2O4 octahedra that share corners with six GaNO3 tetrahedra and edges with six GaN2O4 octahedra. There is one shorter (1.97 Å) and one longer (1.98 Å) Ga–N bond length. There are a spread of Ga–O bond distances ranging from 2.05–2.12 Å. In the thirtieth Ga site, Ga is bonded to two N and two equivalent O atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is one shorter (1.89 Å) and one longer (1.90 Å) Ga–N bond length. Both Ga–O bond lengths are 1.95 Å. In the thirty-first Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaN2O2 tetrahedra and edges with six GaNO5 octahedra. The Ga–N bond length is 1.94 Å. There are a spread of Ga–O bond distances ranging from 2.05–2.08 Å. In the thirty-second Ga site, Ga is bonded to one N and five O atoms to form GaNO5 octahedra that share corners with six GaO4 tetrahedra and edges with six GaN2O4 octahedra. The Ga–N bond length is 1.94 Å. There are three shorter (2.06 Å) and two longer (2.07 Å) Ga–O bond lengths. In the thirty-third Ga site, Ga is bonded to two N and two equivalent O atoms to form corner-sharing GaN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There is one shorter (1.89 Å) and one longer (1.90 Å) Ga–N bond length. Both Ga–O bond lengths are 1.95 Å. In the thirty-fourth Ga site, Ga is bonded to one N and three O atoms to form corner-sharing GaNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. The Ga–N bond length is 1.87 Å. There is one shorter (1.91 Å) and two longer (1.92 Å) Ga–O bond length. There are eleven inequivalent N sites. In the first N site, N is bonded to four Ga atoms to form NGa4 tetrahedra that share corners with two equivalent OGa4 tetrahedra. In the second N site, N is bonded in a rectangular see-saw-like geometry to four Ga atoms. In the third N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share corners with two equivalent OGa4 tetrahedra, corners with three OGa4 trigonal pyramids, and an edgeedge with one OGa4 trigonal pyramid. In the fourth N site, N is bonded in a rectangular see-saw-like geometry to four Ga atoms. In the fifth N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid and corners with nine OGa4 trigonal pyramids. In the sixth N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid, corners with nine OGa4 trigonal pyramids, and an edgeedge with one NGa4 trigonal pyramid. In the seventh N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid, corners with nine OGa4 trigonal pyramids, and an edgeedge with one NGa4 trigonal pyramid. In the eighth N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid, corners with nine OGa4 trigonal pyramids, and an edgeedge with one NGa4 trigonal pyramid. In the ninth N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid, corners with nine OGa4 trigonal pyramids, and an edgeedge with one NGa4 trigonal pyramid. In the tenth N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share a cornercorner with one NGa4 trigonal pyramid, corners with nine OGa4 trigonal pyramids, and an edgeedge with one NGa4 trigonal pyramid. In the eleventh N site, N is bonded to four Ga atoms to form distorted NGa4 trigonal pyramids that share corners with six OGa4 trigonal pyramids and an edgeedge with one NGa4 trigonal pyramid. There are thirty-one inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to four Ga atoms. In the second O site, O is bonded to four Ga atoms to form distorted OGa4 trigonal pyramids that share corners with three OGa4 trigonal pyramids, corners with five NGa4 trigonal pyramids, and edges with three OGa4 trigonal pyramids. In the third O site, O is bonded to four Ga atoms to form distorted OGa4 trigonal pyramids that share corners with three OGa4 trigonal pyramids, corners with five NGa4 trigonal pyramids, and edges with three OGa4 trigonal pyramids. In the fourth O site, O is bonded to four Ga atoms to form distorted OGa4 trigonal pyramids that sha