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DOE OSTI2020

Materials Data on Zr4N2O5 by Materials Project

Zr4N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.16 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.33 Å. In the second Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. The Zr–N bond length is 2.23 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.24 Å. In the third Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of corner and edge-sharing ZrN3O3 octahedra. There are a spread of Zr–N bond distances ranging from 2.10–2.18 Å. There are one shorter (2.17 Å) and two longer (2.26 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are one shorter (2.11 Å) and one longer (2.26 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.34 Å. In the fifth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are one shorter (2.14 Å) and one longer (2.24 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.29 Å. In the sixth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to two N3- and six O2- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.22–2.42 Å. In the seventh Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.13–2.37 Å. In the eighth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are one shorter (2.17 Å) and one longer (2.20 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.11–2.33 Å. In the ninth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.24 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.27 Å. In the tenth Zr4+ site, Zr4+ is bonded to three N3- and four O2- atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrNO6 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Zr–N bond distances ranging from 2.18–2.27 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.32 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to one N3- and seven O2- atoms. The Zr–N bond length is 2.22 Å. There are a spread of Zr–O bond distances ranging from 2.18–2.36 Å. In the twelfth Zr4+ site, Zr4+ is bonded to three N3- and four O2- atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrNO6 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.19 Å) and one longer (2.29 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.30 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrNO6 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.14 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.32 Å. In the fourteenth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are one shorter (2.16 Å) and one longer (2.24 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. The Zr–N bond length is 2.22 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.25 Å. In the sixteenth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted corner and edge-sharing ZrN2O4 octahedra. There are one shorter (2.08 Å) and one longer (2.16 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.25 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with ten OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, corners with two OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with twelve OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one OZr4 tetrahedra, edges with two NZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with twelve OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, a cornercorner with one OZr4 trigonal pyramid, and edges with five OZr4 tetrahedra. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with seven OZr4 tetrahedra, corners with two NZr4 trigonal pyramids, edges with three OZr4 tetrahedra, and edges with two OZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four NZr4 tetrahedra, corners with nine OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one NZr4 tetrahedra, edges with two OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with two NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with ten OZr4 tetrahedra, corners with two OZr4 trigonal pyramids, and edges with three OZr4 tetrahedra. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with ten OZr4 tetrahedra, corners with two OZr4 trigonal pyramids, edges with three OZr4 tetrahedra, and an edgeedge with one NZr4 trigonal pyramid. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with five OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, a cornercorner with one OZr4 trigonal pyramid, edges with four OZr4 tetrahedra, and an edgeedge with one NZr4 trigonal pyramid. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with seven OZr4 tetrahedra, corners with two NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, edges with four OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with five NZr4 tetrahedra, corners with five OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one NZr4 tetrahedra, edges with three OZr4 tetrahedra, and an edgeedge with one NZr4 trigonal pyramid. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with two NZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with ten OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, corners with two OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with two NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with ten OZr4 tetrahedra, corners with two OZr4 trigonal pyramid

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4N2O5 by Materials Project

Zr4N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and four O2- atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zr–N bond distances ranging from 2.20–2.26 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are one shorter (2.21 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.19–2.27 Å. In the third Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with six ZrN3O4 pentagonal bipyramids and edges with six ZrN2O5 pentagonal bipyramids. Both Zr–N bond lengths are 2.13 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.28 Å. In the fourth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.16 Å) and one longer (2.24 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. In the fifth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.15 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.31 Å. In the sixth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to two N3- and six O2- atoms. There are one shorter (2.24 Å) and one longer (2.25 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.22–2.35 Å. In the seventh Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. The Zr–N bond length is 2.15 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.31 Å. In the eighth Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. The Zr–N bond length is 2.17 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.30 Å. In the ninth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.15 Å) and one longer (2.24 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.27 Å. In the tenth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrNO6 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. There are one shorter (2.16 Å) and one longer (2.21 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.32 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to one N3- and seven O2- atoms. The Zr–N bond length is 2.20 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.38 Å. In the twelfth Zr4+ site, Zr4+ is bonded to three N3- and four O2- atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.22 Å) and one longer (2.30 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.25 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to three N3- and four O2- atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zr–N bond distances ranging from 2.22–2.26 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.27 Å. In the fourteenth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN3O3 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are one shorter (2.15 Å) and one longer (2.21 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.27 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN2O4 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. The Zr–N bond length is 2.23 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.27 Å. In the sixteenth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form ZrN3O3 octahedra that share corners with six ZrN2O5 pentagonal bipyramids and edges with six ZrN3O4 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.11–2.19 Å. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with six OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, corners with two OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, edges with three OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with eleven OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one NZr4 tetrahedra, edges with two OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with eleven OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, edges with four OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with nine OZr4 tetrahedra, corners with two OZr4 trigonal pyramids, edges with four OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with eleven OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, edges with four OZr4 tetrahedra, and an edgeedge with one NZr4 trigonal pyramid. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with nine OZr4 tetrahedra, corners with two OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with eleven OZr4 tetrahedra, corners with two OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, edges with two OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one NZr4 tetrahedra, edges with three OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with ten OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, corners with two OZr4 trigonal pyramids, edges with two OZr4 tetrahedra, and edges with three NZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with six OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one NZr4 tetrahedra, edges with four OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with ten OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, corners with two OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with six OZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, corners with two OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with eleven OZr4 tetrahedra, corners with two OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with eight

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr7(NO2)4 by Materials Project

Zr7N4O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and four O2- atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, an edgeedge with one ZrN2O4 octahedra, and edges with two equivalent ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–N bond distances ranging from 2.20–2.31 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.51 Å. In the second Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form a mixture of edge and corner-sharing ZrN2O4 octahedra. Both Zr–N bond lengths are 2.18 Å. There are two shorter (2.09 Å) and two longer (2.16 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.08 Å) and one longer (2.12 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.36 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to two equivalent N3- and five O2- atoms. There are one shorter (2.14 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.14–2.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and an edgeedge with one OZr4 tetrahedra. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three equivalent NZr4 tetrahedra, corners with three equivalent OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and an edgeedge with one OZr4 tetrahedra. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with six NZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, and edges with two NZr4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5N5O2 by Materials Project

Zr5N5O2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Zr+3.80+ sites. In the first Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.31–2.48 Å. Both Zr–O bond lengths are 2.24 Å. In the second Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with three ZrN5O octahedra, corners with two equivalent ZrN5O2 pentagonal bipyramids, and edges with five ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 4–62°. There are a spread of Zr–N bond distances ranging from 2.20–2.26 Å. The Zr–O bond length is 2.19 Å. In the third Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and two equivalent O2- atoms to form distorted ZrN5O2 pentagonal bipyramids that share corners with eight ZrN5O octahedra, edges with four ZrN5O octahedra, and faces with two equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 20–69°. There are a spread of Zr–N bond distances ranging from 2.28–2.41 Å. Both Zr–O bond lengths are 2.26 Å. In the fourth Zr+3.80+ site, Zr+3.80+ is bonded to three N3- and three O2- atoms to form ZrN3O3 octahedra that share corners with two ZrN5O octahedra and edges with two equivalent ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are one shorter (2.07 Å) and two longer (2.19 Å) Zr–N bond lengths. There are one shorter (2.22 Å) and two longer (2.30 Å) Zr–O bond lengths. In the fifth Zr+3.80+ site, Zr+3.80+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with three ZrN3O3 octahedra and edges with five ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 5–57°. There are a spread of Zr–N bond distances ranging from 2.15–2.34 Å. In the sixth Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 5–60°. There are a spread of Zr–N bond distances ranging from 2.20–2.24 Å. The Zr–O bond length is 2.21 Å. In the seventh Zr+3.80+ site, Zr+3.80+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with two ZrN5O octahedra, corners with two equivalent ZrN5O2 pentagonal bipyramids, edges with two equivalent ZrN4O2 octahedra, and edges with three equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 60°. There are two shorter (2.23 Å) and two longer (2.24 Å) Zr–N bond lengths. There are one shorter (2.14 Å) and one longer (2.16 Å) Zr–O bond lengths. In the eighth Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are two shorter (2.31 Å) and two longer (2.34 Å) Zr–N bond lengths. There are two shorter (2.23 Å) and one longer (2.47 Å) Zr–O bond lengths. In the ninth Zr+3.80+ site, Zr+3.80+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with three ZrN5O octahedra, corners with four equivalent ZrN5O2 pentagonal bipyramids, edges with five ZrN5O octahedra, and an edgeedge with one ZrN5O2 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–60°. There are a spread of Zr–N bond distances ranging from 2.20–2.25 Å. The Zr–O bond length is 2.19 Å. In the tenth Zr+3.80+ site, Zr+3.80+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.18–2.50 Å. Both Zr–O bond lengths are 2.41 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Zr+3.80+ atoms. In the second N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 square pyramids that share corners with four equivalent OZr4 tetrahedra, corners with six NZr5 trigonal bipyramids, edges with two equivalent NZr5 square pyramids, edges with three OZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the third N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, corners with five OZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, an edgeedge with one NZr5 square pyramid, an edgeedge with one OZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the fourth N3- site, N3- is bonded to four Zr+3.80+ atoms to form NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with two equivalent NZr4 tetrahedra, corners with five NZr5 trigonal bipyramids, and an edgeedge with one NZr5 trigonal bipyramid. In the fifth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, a cornercorner with one NZr4 tetrahedra, corners with four equivalent OZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, an edgeedge with one OZr4 tetrahedra, and edges with five NZr5 trigonal bipyramids. In the sixth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, corners with four equivalent OZr4 tetrahedra, corners with four NZr5 trigonal bipyramids, edges with three equivalent NZr5 square pyramids, edges with three OZr4 tetrahedra, and edges with three NZr5 trigonal bipyramids. In the seventh N3- site, N3- is bonded in a rectangular see-saw-like geometry to four Zr+3.80+ atoms. In the eighth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share a cornercorner with one OZr4 tetrahedra, corners with four equivalent NZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the ninth N3- site, N3- is bonded to five Zr+3.80+ atoms to form distorted NZr5 trigonal bipyramids that share corners with five OZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, and edges with four NZr5 trigonal bipyramids. In the tenth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr+3.80+ atoms to form OZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with two equivalent OZr4 tetrahedra, corners with five NZr5 trigonal bipyramids, and an edgeedge with one NZr5 trigonal bipyramid. In the second O2- site, O2- is bonded to four Zr+3.80+ atoms to form distorted OZr4 tetrahedra that share corners with four equivalent NZr5 square pyramids, corners with three OZr4 tetrahedra, corners with five NZr5 trigonal bipyramids, an edgeedge with one NZr5 square pyramid, and edges with three NZr5 trigonal bipyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Zr+3.80+ atoms. In the fourth O2- site, O2- is bonded to four Zr+3.80+ atoms to form OZr4 tetrahedra that share corners with three OZr4 tetrahedra, corners with nine NZr5 trigonal bipyramids, edges with two equivalent NZr5 square pyramids, and edges with two NZr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and three equivalent O2- atoms to form distorted ZrN4O3 pentagonal bipyramids that share corners with six equivalent ZrN6O pentagonal bipyramids, edges with five ZrN4O3 pentagonal bipyramids, and faces with three ZrN4O3 pentagonal bipyramids. There are two shorter (2.30 Å) and two longer (2.32 Å) Zr–N bond lengths. There are two shorter (2.16 Å) and one longer (2.31 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six N3- and one O2- atom to form a mixture of distorted edge, face, and corner-sharing ZrN6O pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.22–2.45 Å. The Zr–O bond length is 2.40 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr5 square pyramids. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr7N2O11 by Materials Project

Zr7O11N2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form corner-sharing ZrN3O3 octahedra. There are a spread of Zr–N bond distances ranging from 2.19–2.26 Å. There are two shorter (2.08 Å) and one longer (2.19 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.23 Å. There are a spread of Zr–O bond distances ranging from 2.11–2.53 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.32 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.13 Å. There are a spread of Zr–O bond distances ranging from 2.11–2.51 Å. In the fifth Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, a cornercorner with one ZrNO6 pentagonal bipyramid, and an edgeedge with one ZrNO6 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 38°. The Zr–N bond length is 2.19 Å. There are a spread of Zr–O bond distances ranging from 2.08–2.34 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.19 Å) and one longer (2.21 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.14–2.74 Å. In the seventh Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra, a cornercorner with one ZrNO6 pentagonal bipyramid, and an edgeedge with one ZrNO6 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 56°. The Zr–N bond length is 2.10 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.30 Å. In the eighth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.67 Å. In the ninth Zr4+ site, Zr4+ is bonded to one N3- and six O2- atoms to form distorted ZrNO6 pentagonal bipyramids that share a cornercorner with one ZrN3O3 octahedra and edges with two ZrNO6 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. The Zr–N bond length is 2.13 Å. There are a spread of Zr–O bond distances ranging from 2.18–2.29 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.19 Å. There are a spread of Zr–O bond distances ranging from 2.10–2.31 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.21 Å. There are a spread of Zr–O bond distances ranging from 2.03–2.32 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.14 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.41 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.24 Å. There are a spread of Zr–O bond distances ranging from 2.08–2.30 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.19 Å) and one longer (2.31 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.09–2.32 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with six OZr4 tetrahedra, and edges with two OZr4 tetrahedra. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with five OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with seven OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with two OZr4 tetrahedra. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with eight OZr4 tetrahedra, and edges with two OZr4 tetrahedra. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to four Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with seven OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with two OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with seven OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with two OZr4 tetrahedra. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to three Zr4+ atoms. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with seven OZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, corners with seven OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with seven OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with six OZr4 tetrahedra, and edges with five OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with three NZr4 tetrahedra, corners with four OZr4 tetrahedra, and edges with five OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with six OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with six OZr4 tetrahedra, and edges with five OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with five OZr4 tetrahedra, edges with two NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with eight OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with three OZr4 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zr4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the twenty-second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with eight OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with two OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.22 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.24 Å. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.11–2.24 Å. There are one shorter (2.30 Å) and one longer (2.34 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.14 Å) and two longer (2.18 Å) Zr–N bond lengths. There are one shorter (2.31 Å) and one longer (2.32 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Zr–N bond distances ranging from 2.11–2.23 Å. There are two shorter (2.19 Å) and one longer (2.24 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Zr–N bond distances ranging from 2.14–2.25 Å. There are one shorter (2.24 Å) and one longer (2.32 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are two shorter (2.14 Å) and one longer (2.26 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.19–2.23 Å. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.22 Å. There are one shorter (2.30 Å) and one longer (2.31 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.29 Å. There are one shorter (2.22 Å) and one longer (2.24 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Zr–N bond distances ranging from 2.17–2.27 Å. The Zr–O bond length is 2.25 Å. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Zr–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Zr–N bond distances ranging from 2.11–2.24 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Zr–O bond lengths. In the twelfth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Zr–N bond distances ranging from 2.12–2.25 Å. There are one shorter (2.22 Å) and one longer (2.34 Å) Zr–O bond lengths. In the thirteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.15–2.31 Å. The Zr–O bond length is 2.35 Å. In the fourteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Zr–N bond distances ranging from 2.14–2.26 Å. The Zr–O bond length is 2.32 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Zr–N bond distances ranging from 2.17–2.23 Å. There are one shorter (2.19 Å) and one longer (2.21 Å) Zr–O bond lengths. In the sixteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–58°. There are a spread of Zr–N bond distances ranging from 2.16–2.24 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Zr–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with eight NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 trigonal pyramids that share corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, cor

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3N2O3 by Materials Project

Zr3N2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–36°. There are one shorter (2.07 Å) and one longer (2.27 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.11–2.28 Å. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are one shorter (2.07 Å) and two longer (2.16 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.07–2.53 Å. In the third Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are one shorter (2.12 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.10–2.28 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, and edges with two equivalent OZr4 trigonal pyramids. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with two equivalent OZr4 trigonal pyramids, and edges with two equivalent NZr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3N2O3 by Materials Project

Zr3N2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with four ZrN2O4 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There are one shorter (2.10 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.09–2.29 Å. In the second Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN3O3 octahedra and edges with six ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Zr–N bond distances ranging from 2.13–2.22 Å. There are a spread of Zr–O bond distances ranging from 2.12–2.34 Å. In the third Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN3O3 octahedra and edges with six ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of Zr–N bond distances ranging from 2.08–2.17 Å. There are a spread of Zr–O bond distances ranging from 2.07–2.42 Å. In the fourth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. Both Zr–N bond lengths are 2.18 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.17 Å. In the fifth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There are two shorter (2.14 Å) and one longer (2.21 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.13–2.45 Å. In the sixth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form a mixture of distorted edge and corner-sharing ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–57°. There are one shorter (2.07 Å) and one longer (2.26 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.12–2.30 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 trigonal pyramid, corners with two equivalent NZr4 trigonal pyramids, and edges with two equivalent NZr4 trigonal pyramids. In the second N3- site, N3- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent NZr4 tetrahedra, a cornercorner with one NZr4 trigonal pyramid, and edges with two equivalent OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share a cornercorner with one NZr4 trigonal pyramid, corners with two equivalent OZr4 trigonal pyramids, and edges with two equivalent NZr4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.12–2.51 Å. There are one shorter (2.13 Å) and one longer (2.49 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.26–2.42 Å. All Zr–O bond lengths are 2.13 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.11–2.57 Å. There are one shorter (2.13 Å) and one longer (2.54 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O3 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.08–2.43 Å. There are one shorter (2.33 Å) and two longer (2.52 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O3 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.10–2.47 Å. There are one shorter (2.28 Å) and two longer (2.51 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.08–2.54 Å. Both Zr–O bond lengths are 2.13 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.11–2.53 Å. Both Zr–O bond lengths are 2.15 Å. In the eighth Zr4+ site, Zr4+ is bonded to six N3- and one O2- atom to form distorted edge-sharing ZrN6O pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.13–2.49 Å. The Zr–O bond length is 2.32 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent OZr6 octahedra, corners with four NZr6 octahedra, corners with six NZr4 tetrahedra, an edgeedge with one OZr6 octahedra, edges with two equivalent NZr6 octahedra, and edges with three OZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with six NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, edges with three NZr6 octahedra, an edgeedge with one NZr4 tetrahedra, and edges with two equivalent OZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent OZr6 octahedra, corners with four NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one OZr6 octahedra, edges with two equivalent NZr6 octahedra, an edgeedge with one NZr4 tetrahedra, and edges with two equivalent OZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with five NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr6 octahedra, edges with two equivalent OZr6 octahedra, an edgeedge with one OZr4 tetrahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. In the fifth N3- site, N3- is bonded to six Zr4+ atoms to form NZr6 octahedra that share corners with four OZr4 tetrahedra, corners with eight NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, edges with four NZr6 octahedra, edges with two equivalent OZr4 tetrahedra, and edges with four NZr4 tetrahedra. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with five NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr6 octahedra, edges with two equivalent OZr6 octahedra, an edgeedge with one OZr4 tetrahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–56°. In the seventh N3- site, N3- is bonded to six Zr4+ atoms to form NZr6 octahedra that share corners with five OZr4 tetrahedra, corners with seven NZr4 tetrahedra, edges with six NZr6 octahedra, edges with two equivalent NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the eighth N3- site, N3- is bonded to six Zr4+ atoms to form NZr6 octahedra that share corners with three OZr4 tetrahedra, corners with nine NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, edges with four NZr6 octahedra, edges with three NZr4 tetrahedra, and edges with three OZr4 tetrahedra. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with six NZr6 octahedra, corners with two equivalent NZr4 tetrahedra, corners with four OZr4 tetrahedra, edges with three NZr6 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. In the second O2- site, O2- is bonded to six Zr4+ atoms to form OZr6 octahedra that share corners with six NZr4 tetrahedra, corners with six OZr4 tetrahedra, edges with two equivalent OZr6 octahedra, edges with four NZr6 octahedra, and edges with six NZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with three NZr6 octahedra, corners with three equivalent OZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, edges with three NZr6 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with three NZr6 octahedra, corners with three equivalent OZr6 octahedra, corners with two equivalent NZr4 tetrahedra, corners with four OZr4 tetrahedra, edges with three NZr6 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Zr–N bond distances ranging from 2.09–2.17 Å. Both Zr–O bond lengths are 2.39 Å. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.18–2.32 Å. There are two shorter (2.22 Å) and one longer (2.50 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.13–2.41 Å. There are one shorter (2.24 Å) and one longer (2.73 Å) Zr–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent OZr6 octahedra, corners with four NZr4 tetrahedra, an edgeedge with one OZr6 octahedra, and an edgeedge with one NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 12°. In the second N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with four NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. In the third N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded to six Zr4+ atoms to form distorted OZr6 octahedra that share corners with six NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, and edges with six NZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are three shorter (2.27 Å) and two longer (2.35 Å) Zr–N bond lengths. Both Zr–O bond lengths are 2.29 Å. In the second Zr4+ site, Zr4+ is bonded to five N3- and two equivalent O2- atoms to form a mixture of distorted edge and corner-sharing ZrN5O2 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.20–2.28 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the second N3- site, N3- is bonded to five Zr4+ atoms to form distorted edge-sharing NZr5 square pyramids. O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3N2O3 by Materials Project

Zr3N2O3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with four ZrN2O4 octahedra and edges with six equivalent ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. Both Zr–N bond lengths are 2.17 Å. All Zr–O bond lengths are 2.15 Å. In the second Zr4+ site, Zr4+ is bonded to three equivalent N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are two shorter (2.15 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.11–2.36 Å. N3- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing NZr4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zr–N bond distances ranging from 2.09–2.30 Å. There are one shorter (2.19 Å) and one longer (2.44 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 42–67°. There are a spread of Zr–N bond distances ranging from 2.11–2.39 Å. There are one shorter (2.11 Å) and one longer (2.32 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Zr–N bond distances ranging from 2.12–2.34 Å. There are one shorter (2.17 Å) and one longer (2.36 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–66°. There are a spread of Zr–N bond distances ranging from 2.06–2.27 Å. There are one shorter (2.21 Å) and one longer (2.48 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Zr–N bond distances ranging from 2.09–2.29 Å. There are one shorter (2.18 Å) and one longer (2.40 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Zr–N bond distances ranging from 2.12–2.35 Å. There are one shorter (2.11 Å) and one longer (2.30 Å) Zr–O bond lengths. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are a spread of Zr–N bond distances ranging from 2.07–2.29 Å. There are one shorter (2.20 Å) and one longer (2.42 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Zr–N bond distances ranging from 2.11–2.35 Å. There are one shorter (2.16 Å) and one longer (2.35 Å) Zr–O bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and three O2- atoms to form distorted ZrN4O3 pentagonal bipyramids that share corners with two equivalent ZrN6O pentagonal bipyramids and edges with four ZrN4O3 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.16–2.27 Å. There are one shorter (2.28 Å) and two longer (2.32 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to three N3- and five O2- atoms. There are one shorter (2.26 Å) and two longer (2.29 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.25–2.65 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.23–2.35 Å. Both Zr–O bond lengths are 2.34 Å. In the fourth Zr4+ site, Zr4+ is bonded to five N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing ZrN5O2 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.19–2.28 Å. There are one shorter (2.28 Å) and one longer (2.33 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to six N3- and one O2- atom to form distorted ZrN6O pentagonal bipyramids that share corners with two equivalent ZrN4O3 pentagonal bipyramids and edges with four ZrN5O2 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.23–2.28 Å. The Zr–O bond length is 2.38 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.26–2.70 Å. Both Zr–O bond lengths are 2.31 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are two shorter (2.29 Å) and four longer (2.32 Å) Zr–N bond lengths. The Zr–O bond length is 2.31 Å. In the eighth Zr4+ site, Zr4+ is bonded to five N3- and two O2- atoms to form distorted ZrN5O2 pentagonal bipyramids that share corners with two equivalent ZrN5O2 pentagonal bipyramids and edges with four ZrN4O3 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.21–2.28 Å. There are one shorter (2.27 Å) and one longer (2.29 Å) Zr–O bond lengths. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the third N3- site, N3- is bonded to five Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr5 square pyramids. In the fourth N3- site, N3- is bonded to five Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr5 trigonal bipyramids. In the fifth N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 square pyramids that share corners with two equivalent NZr5 square pyramids, corners with two equivalent OZr5 square pyramids, corners with four NZr5 trigonal bipyramids, edges with three NZr5 square pyramids, and an edgeedge with one NZr5 trigonal bipyramid. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to five Zr4+ atoms. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the eighth N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 trigonal bipyramids that share corners with two equivalent NZr5 square pyramids, an edgeedge with one NZr5 square pyramid, edges with two equivalent OZr5 square pyramids, and edges with two equivalent NZr5 trigonal bipyramids. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Zr4+ atoms to form distorted OZr5 square pyramids that share corners with two equivalent NZr5 square pyramids, edges with two equivalent OZr5 square pyramids, and edges with two equivalent NZr5 trigonal bipyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to five Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4N2O5 by Materials Project

Zr4N2O5 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are seven inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.20 Å) and four longer (2.30 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. There are two shorter (2.15 Å) and two longer (2.18 Å) Zr–N bond lengths. Both Zr–O bond lengths are 2.32 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.20 Å) and four longer (2.30 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the sixth Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two equivalent ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.30 Å. In the seventh Zr4+ site, Zr4+ is bonded to two N3- and five O2- atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two equivalent ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.30 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one NZr4 tetrahedra, edges with two equivalent OZr4 tetrahedra, and edges with two equivalent OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with eight OZr4 tetrahedra, corners with three equivalent OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, edges with two equivalent OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, an edgeedge with one NZr4 tetrahedra, edges with four OZr4 tetrahedra, and an edgeedge with one OZr4 trigonal pyramid. In the second O2- site, O2- is bonded to four Zr4+ atoms to form OZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with eight OZr4 tetrahedra, corners with three equivalent OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with four NZr4 tetrahedra, corners with eight OZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, edges with two equivalent OZr4 tetrahedra, and edges with three NZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr32N17O39 by Materials Project

Zr32N17O39 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Zr sites. In the first Zr site, Zr is bonded to three N and four O atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.19 Å) and one longer (2.26 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.29 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to one N and seven O atoms. The Zr–N bond length is 2.20 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.35 Å. In the third Zr site, Zr is bonded to four N and two O atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN2O5 pentagonal bipyramids and edges with six ZrN3O4 pentagonal bipyramids. There are two shorter (2.15 Å) and two longer (2.17 Å) Zr–N bond lengths. There are one shorter (2.30 Å) and one longer (2.31 Å) Zr–O bond lengths. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.32 Å. In the fifth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.24 Å. In the sixth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.31 Å. In the seventh Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.16 Å) and one longer (2.25 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.24 Å. In the eighth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.16 Å) and one longer (2.25 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.25 Å. In the ninth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.16 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the tenth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.16 Å) and one longer (2.24 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the eleventh Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are one shorter (2.17 Å) and one longer (2.20 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.30 Å. In the twelfth Zr site, Zr is bonded to three N and four O atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Zr–N bond distances ranging from 2.18–2.23 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.31 Å. In the thirteenth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.30 Å. In the fourteenth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.16 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the fifteenth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the sixteenth Zr site, Zr is bonded to four N and two O atoms to form a mixture of distorted edge and corner-sharing ZrN4O2 octahedra. There are a spread of Zr–N bond distances ranging from 2.13–2.18 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. In the seventeenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.20 Å) and four longer (2.30 Å) Zr–O bond lengths. In the eighteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.30 Å. In the nineteenth Zr site, Zr is bonded to four N and two O atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN3O4 pentagonal bipyramids and edges with six ZrN2O5 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.14–2.18 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. In the twentieth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.16 Å) and one longer (2.24 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the twenty-first Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.15 Å) and one longer (2.22 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.19–2.26 Å. In the twenty-second Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.31 Å. In the twenty-third Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.30 Å. In the twenty-fourth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are one shorter (2.17 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.30 Å. In the twenty-fifth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.24 Å. In the twenty-sixth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are one shorter (2.16 Å) and one longer (2.23 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 Å. In the twenty-seventh Zr site, Zr is bonded to three N and four O atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN3O4 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Zr–N bond distances ranging from 2.19–2.26 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.24 Å. In the twenty-eighth Zr site, Zr is bonded to two N and five O atoms to form distorted ZrN2O5 pentagonal bipyramids that share a cornercorner with one ZrN4O2 octahedra, corners with two ZrN2O5 pentagonal bipyramids, an edgeedge with one ZrN4O2 octahedra, and edges with six ZrN2O5 pentagonal bipyramids. Th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.15–2.26 Å. There are one shorter (2.23 Å) and one longer (2.26 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Zr–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.26 Å) and one longer (2.31 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are two shorter (2.13 Å) and two longer (2.21 Å) Zr–N bond lengths. Both Zr–O bond lengths are 2.30 Å. In the fourth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of corner and edge-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.25 Å. The Zr–O bond length is 2.33 Å. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Zr–N bond distances ranging from 2.16–2.28 Å. There are one shorter (2.15 Å) and one longer (2.27 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with five ZrN5O octahedra, a cornercorner with one ZrN4O2 pentagonal pyramid, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Zr–N bond distances ranging from 2.11–2.24 Å. There are one shorter (2.26 Å) and one longer (2.32 Å) Zr–O bond lengths. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–N bond distances ranging from 2.17–2.26 Å. There are one shorter (2.16 Å) and one longer (2.24 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Zr–N bond distances ranging from 2.17–2.23 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.22 Å. In the ninth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–55°. There are three shorter (2.19 Å) and one longer (2.22 Å) Zr–N bond lengths. There are one shorter (2.20 Å) and one longer (2.22 Å) Zr–O bond lengths. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Zr–N bond distances ranging from 2.17–2.25 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Zr–N bond distances ranging from 2.14–2.25 Å. The Zr–O bond length is 2.32 Å. In the twelfth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Zr–N bond distances ranging from 2.11–2.24 Å. There are one shorter (2.27 Å) and one longer (2.34 Å) Zr–O bond lengths. In the thirteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Zr–N bond distances ranging from 2.15–2.32 Å. There are one shorter (2.17 Å) and one longer (2.27 Å) Zr–O bond lengths. In the fourteenth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of corner and edge-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Zr–N bond distances ranging from 2.11–2.23 Å. There are a spread of Zr–O bond distances ranging from 2.18–2.29 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra, edges with five ZrN5O octahedra, and an edgeedge with one ZrN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Zr–N bond distances ranging from 2.13–2.19 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) Zr–O bond lengths. In the sixteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Zr–N bond distances ranging from 2.14–2.26 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Zr–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and edges with two OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with nine NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and edges with two OZr4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and edges with two OZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with four OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, and edges with four NZr4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and edges with two OZr4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with five OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with nine NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, and edges with four NZr4 trigonal pyramids. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with five OZr4 trigonal pyramids, corners with seven

36 MATERIALS SCIENCE↗