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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 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 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 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 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↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of Zr–N bond distances ranging from 2.11–2.41 Å. There are one shorter (2.11 Å) and one longer (2.29 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 face, edge, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. There are a spread of Zr–N bond distances ranging from 2.06–2.26 Å. There are one shorter (2.19 Å) and one longer (2.54 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 face, edge, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–69°. There are a spread of Zr–N bond distances ranging from 2.05–2.33 Å. There are one shorter (2.20 Å) and one longer (2.44 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 face, edge, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Zr–N bond distances ranging from 2.13–2.32 Å. There are one shorter (2.10 Å) and one longer (2.35 Å) Zr–O bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent NZr4 trigonal pyramids 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 equivalent OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. There are three 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 to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with four equivalent NZr4 trigonal pyramids and edges with four NZr4 trigonal pyramids.

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 distorted ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Zr–N bond distances ranging from 2.16–2.26 Å. There are one shorter (2.16 Å) and one longer (2.25 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 edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Zr–N bond distances ranging from 2.15–2.21 Å. There are one shorter (2.25 Å) and one longer (2.28 Å) Zr–O bond lengths. In the third 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 51–57°. There are a spread of Zr–N bond distances ranging from 2.12–2.27 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.24 Å. In the fourth 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 52–57°. There are a spread of Zr–N bond distances ranging from 2.12–2.24 Å. There are one shorter (2.20 Å) and one longer (2.34 Å) Zr–O bond lengths. In the fifth 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 52–55°. There are a spread of Zr–N bond distances ranging from 2.11–2.18 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.33 Å. In the sixth 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 53–56°. There are a spread of Zr–N bond distances ranging from 2.14–2.21 Å. There are one shorter (2.29 Å) and one longer (2.31 Å) Zr–O bond lengths. In the seventh 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 53–57°. There are a spread of Zr–N bond distances ranging from 2.11–2.23 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 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 52–56°. There are a spread of Zr–N bond distances ranging from 2.18–2.31 Å. The Zr–O bond length is 2.23 Å. In the ninth 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 52–54°. There are two shorter (2.16 Å) and one longer (2.24 Å) Zr–N bond lengths. There are two shorter (2.18 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 ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.12–2.24 Å. There are one shorter (2.28 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 52–57°. There are a spread of Zr–N bond distances ranging from 2.12–2.23 Å. There are one shorter (2.26 Å) and one longer (2.31 Å) Zr–O bond lengths. In the twelfth 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 51–58°. There are a spread of Zr–N bond distances ranging from 2.15–2.30 Å. The Zr–O bond length is 2.28 Å. In the thirteenth 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 51–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.32 Å. There are one shorter (2.24 Å) and one longer (2.26 Å) Zr–O bond lengths. In the fourteenth 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 52–57°. There are a spread of Zr–N bond distances ranging from 2.17–2.26 Å. The Zr–O bond length is 2.25 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 51–56°. There are a spread of Zr–N bond distances ranging from 2.15–2.25 Å. There are one shorter (2.23 Å) and one longer (2.26 Å) Zr–O bond lengths. In the sixteenth 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 52–57°. There are a spread of Zr–N bond distances ranging from 2.18–2.24 Å. There are one shorter (2.20 Å) and one longer (2.23 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, a cornercorner with one OZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, 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, a cornercorner with one OZr4 tetrahedra, corners with three 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 third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, and edges with three 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, a cornercorner with one OZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, 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 a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. 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, a cornercorner with one OZr4 tetrahedra, corners with three 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 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 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 distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with three NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the ninth 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 three NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with five NZr4 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 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 eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two NZr4 tetrahedra, corners with four OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three 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 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 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 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 fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra 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 sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two 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 a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with seven 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 second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids

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 distorted ZrN3O3 octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Zr–N bond distances ranging from 2.13–2.25 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.26 Å. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN3O3 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 54–58°. There are one shorter (2.19 Å) and three longer (2.21 Å) Zr–N bond lengths. There are one shorter (2.20 Å) and one longer (2.21 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, edges with four ZrN3O3 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.19 Å. There are one shorter (2.33 Å) and one longer (2.35 Å) Zr–O bond lengths. In the fourth 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 four ZrN3O3 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Zr–N bond distances ranging from 2.12–2.21 Å. Both Zr–O bond lengths are 2.34 Å. 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 ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Zr–N bond distances ranging from 2.12–2.21 Å. Both Zr–O bond lengths are 2.28 Å. In the sixth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 pentagonal pyramids that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zr–N bond distances ranging from 2.10–2.20 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.26 Å. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN3O3 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.29 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 distorted ZrN4O2 octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Zr–N bond distances ranging from 2.17–2.23 Å. Both Zr–O bond lengths are 2.19 Å. In the ninth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.15–2.26 Å. The Zr–O bond length is 2.36 Å. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN3O3 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.24 Å. Both Zr–O bond lengths are 2.29 Å. In the eleventh Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 pentagonal pyramids that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zr–N bond distances ranging from 2.11–2.20 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.27 Å. In the twelfth Zr4+ site, Zr4+ is bonded to six N3- atoms to form distorted ZrN6 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Zr–N bond distances ranging from 2.19–2.28 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with four ZrN3O3 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are one shorter (2.11 Å) and one longer (2.16 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.13–2.23 Å. In the fourteenth Zr4+ site, Zr4+ is bonded to six N3- atoms to form distorted ZrN6 octahedra that share corners with four ZrN3O3 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Zr–N bond distances ranging from 2.18–2.30 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN3O3 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Zr–O bond lengths. In the sixteenth 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 four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Zr–N bond distances ranging from 2.14–2.23 Å. There are one shorter (2.28 Å) and one longer (2.31 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 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, 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 OZr4 tetrahedra, corners with six NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four 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 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 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 four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the sixth 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 four NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. 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 four NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two 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 tetrahedra, and edges with three NZr4 tetrahedra. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the tenth 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, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five 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 distorted NZr4 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with six NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three 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 OZr4 tetrahedra, corners with six NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, 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 a cornercorner with one NZr4 tetrahedra, corners with five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, edges with two NZr4 tetrahedra, and an edgeedge with one NZr4 trigonal pyramid. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids t

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 ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. 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 (2.30 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Zr–N bond distances ranging from 2.11–2.18 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.33 Å. 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 50–56°. There are a spread of Zr–N bond distances ranging from 2.18–2.24 Å. There are one shorter (2.19 Å) and one longer (2.25 Å) Zr–O bond lengths. In the fourth 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 50–57°. There are a spread of Zr–N bond distances ranging from 2.13–2.29 Å. There are one shorter (2.24 Å) and one longer (2.27 Å) Zr–O bond lengths. In the fifth 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 51–57°. There are a spread of Zr–N bond distances ranging from 2.10–2.24 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.27 Å. In the sixth 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 51–57°. There are a spread of Zr–N bond distances ranging from 2.12–2.21 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.26 Å. In the seventh 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 2.13–2.23 Å. There are one shorter (2.29 Å) and one longer (2.30 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form ZrN3O3 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are one shorter (2.13 Å) and two longer (2.18 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.26 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 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.29 Å. Both Zr–O bond lengths are 2.25 Å. In the tenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.14–2.27 Å. The Zr–O bond length is 2.31 Å. In the eleventh 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 52–57°. There are a spread of Zr–N bond distances ranging from 2.14–2.26 Å. The Zr–O bond length is 2.31 Å. 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 ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Zr–N bond distances ranging from 2.11–2.24 Å. There are one shorter (2.20 Å) and one longer (2.35 Å) Zr–O bond lengths. In the thirteenth Zr4+ site, Zr4+ is bonded to six N3- atoms to form distorted ZrN6 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Zr–N bond distances ranging from 2.18–2.31 Å. In the fourteenth 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 51–54°. There are a spread of Zr–N bond distances ranging from 2.16–2.24 Å. There are one shorter (2.18 Å) and one longer (2.24 Å) Zr–O bond lengths. 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 ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.17–2.24 Å. There are one shorter (2.18 Å) and one longer (2.22 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 50–57°. There are a spread of Zr–N bond distances ranging from 2.12–2.28 Å. There are one shorter (2.27 Å) and one longer (2.30 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 four OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, 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 OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and edges with two OZr4 trigonal pyramids. In the third 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 four OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, and edges with three NZr4 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 OZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the fifth 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 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 sixth 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 three OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with two OZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, and edges with four 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 two OZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the ninth 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 three OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, and edges with four 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 NZr4 tetrahedra, corners with two OZr4 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 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 two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and edges with two OZr4 trigonal pyramids. In the twelfth 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 four 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 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 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 fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with eight NZr4 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 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 four OZr4 trigonal pyramids, corners with seven NZr4 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 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 two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 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 a cornercorner with one OZr4 tetrahedra, corners with two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edg

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 ZrN4O2 octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.12–2.24 Å. There are one shorter (2.27 Å) and one longer (2.32 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.17 Å) and two longer (2.22 Å) Zr–O bond lengths. In the third 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 52–56°. There are a spread of Zr–N bond distances ranging from 2.10–2.20 Å. There are a spread of Zr–O bond distances ranging from 2.18–2.33 Å. In the fourth 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 53–59°. There are a spread of Zr–N bond distances ranging from 2.18–2.28 Å. There are one shorter (2.18 Å) and one longer (2.20 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 52–57°. There are a spread of Zr–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.27 Å) and one longer (2.31 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 51–55°. There are a spread of Zr–N bond distances ranging from 2.14–2.25 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.25 Å. In the seventh 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 50–55°. There are a spread of Zr–N bond distances ranging from 2.12–2.26 Å. There are one shorter (2.20 Å) and one longer (2.26 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 edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.29 Å) and one longer (2.30 Å) Zr–O bond lengths. In the ninth 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 52–57°. There are a spread of Zr–N bond distances ranging from 2.17–2.24 Å. There are one shorter (2.18 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 edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.27 Å) and one longer (2.30 Å) Zr–O bond lengths. In the eleventh 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 52–57°. 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 (2.32 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 50–57°. There are a spread of Zr–N bond distances ranging from 2.17–2.30 Å. There are one shorter (2.15 Å) and one longer (2.27 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 52–57°. There are a spread of Zr–N bond distances ranging from 2.16–2.28 Å. The Zr–O bond length is 2.27 Å. In the fourteenth 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 50–55°. There are a spread of Zr–N bond distances ranging from 2.14–2.25 Å. There are one shorter (2.25 Å) and one longer (2.27 Å) Zr–O bond lengths. In the fifteenth 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 50–57°. There are a spread of Zr–N bond distances ranging from 2.16–2.25 Å. The Zr–O bond length is 2.26 Å. In the sixteenth 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 52–58°. There are a spread of Zr–N bond distances ranging from 2.18–2.32 Å. The Zr–O bond length is 2.24 Å. 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 OZr4 trigonal pyramids, corners with six 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 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 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 third 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 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 three OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, 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 a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the sixth 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 tetrahedra, edges with two NZr4 tetrahedra, and an edgeedge with one NZr4 trigonal pyramid. In the seventh 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 NZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, and edges with two 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, a cornercorner with one OZr4 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 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 three OZr4 trigonal pyramids, corners with seven 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, a cornercorner with one OZr4 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 eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 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 twelfth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 trigonal pyramids that share corners with five 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 a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the fourteenth 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 four 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 fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with eight 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 two NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 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 five OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the second O2- site, O2-

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 distorted ZrN4O2 octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Zr–N bond distances ranging from 2.17–2.24 Å. There are one shorter (2.18 Å) and one longer (2.22 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are three shorter (2.20 Å) and one longer (2.21 Å) Zr–N bond lengths. Both Zr–O bond lengths are 2.21 Å. 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, edges with four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.34 Å) and one longer (2.38 Å) Zr–O bond lengths. In the fourth 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 four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.32 Å) and one longer (2.33 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 and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are two shorter (2.18 Å) and two longer (2.22 Å) Zr–N bond lengths. There are one shorter (2.21 Å) and one longer (2.22 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Zr–N bond distances ranging from 2.10–2.21 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.27 Å. In the seventh Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form ZrN3O3 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–59°. There are one shorter (2.12 Å) and two longer (2.14 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.24–2.27 Å. In the eighth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Zr–N bond distances ranging from 2.14–2.23 Å. There are two shorter (2.18 Å) and one longer (2.23 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN4O2 octahedra, edges with four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–N bond distances ranging from 2.16–2.26 Å. The Zr–O bond length is 2.34 Å. In the tenth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form ZrN4O2 octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.24 Å. There are one shorter (2.26 Å) and one longer (2.30 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Zr–N bond distances ranging from 2.10–2.21 Å. There are a spread of Zr–O bond distances ranging from 2.19–2.28 Å. In the twelfth Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.20–2.27 Å. In the thirteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Zr–N bond distances ranging from 2.14–2.27 Å. The Zr–O bond length is 2.28 Å. In the fourteenth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN4O2 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Zr–N bond distances ranging from 2.16–2.20 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.27 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Zr–N bond distances ranging from 2.13–2.26 Å. The Zr–O bond length is 2.32 Å. In the sixteenth 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 four ZrN4O2 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Zr–N bond distances ranging from 2.14–2.24 Å. There are one shorter (2.27 Å) and one longer (2.32 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 tetrahedra that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two 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 two OZr4 trigonal pyramids, corners with six 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 five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. 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 two OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three 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 five NZr4 trigonal pyramids, corners with six 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 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 NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. 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 OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, an edgeedge with one NZr4 trigonal pyramid, and edges with three OZr4 trigonal pyramids. In the tenth 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 eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with four NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with five 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 distorted NZr4 trigonal pyramids that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 trigonal pyramids. In the thirteenth 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 fourteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four NZr4 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 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, corners with five NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with five NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five 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 d

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 distorted ZrN4O2 octahedra that share corners with eight ZrN4O2 octahedra and edges with three ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 42–67°. There are a spread of Zr–N bond distances ranging from 2.06–2.29 Å. There are one shorter (2.15 Å) and one longer (2.36 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.12–2.31 Å. The Zr–O bond length is 2.50 Å. In the third Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with nine ZrN5O octahedra, edges with three ZrN3O3 octahedra, and a faceface with one ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Zr–N bond distances ranging from 2.07–2.36 Å. There are one shorter (2.16 Å) and one longer (2.36 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with eleven ZrN4O2 octahedra, edges with two equivalent ZrN3O3 octahedra, and a faceface with one ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–74°. There are a spread of Zr–N bond distances ranging from 2.13–2.32 Å. The Zr–O bond length is 2.45 Å. In the fifth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner, edge, and face-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Zr–N bond distances ranging from 2.13–2.33 Å. The Zr–O bond length is 2.45 Å. In the sixth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with eleven ZrN5O octahedra, edges with two equivalent ZrN4O2 octahedra, and a faceface with one ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 47–75°. There are a spread of Zr–N bond distances ranging from 2.12–2.35 Å. The Zr–O bond length is 2.43 Å. In the seventh Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with eight ZrN4O2 octahedra, edges with three ZrN3O3 octahedra, and a faceface with one ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 43–64°. There are a spread of Zr–N bond distances ranging from 2.05–2.22 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.38 Å. In the eighth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with eight ZrN4O2 octahedra, an edgeedge with one ZrN3O3 octahedra, and a faceface with one ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 41–68°. There are a spread of Zr–N bond distances ranging from 2.06–2.31 Å. There are one shorter (2.14 Å) and one longer (2.37 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with eight ZrN4O2 octahedra and edges with three ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Zr–N bond distances ranging from 2.11–2.29 Å. There are a spread of Zr–O bond distances ranging from 2.11–2.26 Å. In the tenth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner, edge, and face-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Zr–N bond distances ranging from 2.07–2.26 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.41 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.12–2.25 Å. There are one shorter (2.21 Å) and one longer (2.51 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 eleven ZrN5O octahedra, edges with two equivalent ZrN3O3 octahedra, and a faceface with one ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 41–75°. There are a spread of Zr–N bond distances ranging from 2.14–2.33 Å. There are one shorter (2.22 Å) and one longer (2.32 Å) Zr–O bond lengths. In the thirteenth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with eight ZrN5O octahedra, an edgeedge with one ZrN4O2 octahedra, and a faceface with one ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of Zr–N bond distances ranging from 2.11–2.29 Å. There are a spread of Zr–O bond distances ranging from 2.09–2.32 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 five ZrN4O2 octahedra, edges with two equivalent ZrN3O3 octahedra, and a faceface with one ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 45–72°. There are a spread of Zr–N bond distances ranging from 2.11–2.34 Å. The Zr–O bond length is 2.40 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 eleven ZrN4O2 octahedra, edges with two equivalent ZrN3O3 octahedra, and a faceface with one ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 42–74°. There are a spread of Zr–N bond distances ranging from 2.14–2.35 Å. There are one shorter (2.21 Å) and one longer (2.30 Å) Zr–O bond lengths. In the sixteenth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with eight ZrN5O octahedra, edges with three ZrN4O2 octahedra, and a faceface with one ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–68°. There are a spread of Zr–N bond distances ranging from 2.07–2.27 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.43 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 tetrahedra. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 tetrahedra. In the third N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 tetrahedra. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 tetrahedra. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 tetrahedra. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 tetrahedra. In the eighth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the ninth N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the tenth N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the eleventh N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the twelfth N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the thirteenth N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the fourteenth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted corner-sharing NZr4 tetrahedra. There are eight 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. 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 4-coordinate geometry to four Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the eighth 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 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 edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Zr–N bond distances ranging from 2.16–2.25 Å. There are one shorter (2.18 Å) and one longer (2.24 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 edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.22 Å. There are one shorter (2.25 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 distorted edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.17–2.25 Å. There are one shorter (2.16 Å) and one longer (2.23 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 51–55°. There are a spread of Zr–N bond distances ranging from 2.12–2.24 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.24 Å. In the fifth 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 52–56°. There are a spread of Zr–N bond distances ranging from 2.12–2.20 Å. There are one shorter (2.35 Å) and one longer (2.36 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 and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Zr–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.30 Å) and one longer (2.31 Å) Zr–O bond lengths. In the seventh 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 52–58°. There are a spread of Zr–N bond distances ranging from 2.13–2.25 Å. There are one shorter (2.28 Å) and one longer (2.29 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 edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.18–2.22 Å. There are one shorter (2.17 Å) and one longer (2.23 Å) Zr–O bond lengths. In the ninth 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 53–55°. There are a spread of Zr–N bond distances ranging from 2.11–2.22 Å. There are one shorter (2.31 Å) and one longer (2.32 Å) Zr–O bond lengths. In the tenth 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 52–56°. There are a spread of Zr–N bond distances ranging from 2.18–2.32 Å. The Zr–O bond length is 2.23 Å. In the eleventh 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 51–55°. There are a spread of Zr–N bond distances ranging from 2.13–2.26 Å. There are one shorter (2.22 Å) and one longer (2.26 Å) Zr–O bond lengths. In the twelfth 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 51–59°. There are a spread of Zr–N bond distances ranging from 2.15–2.30 Å. The Zr–O bond length is 2.27 Å. In the thirteenth 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 2.12–2.28 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.26 Å. In the fourteenth 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 51–58°. There are a spread of Zr–N bond distances ranging from 2.14–2.26 Å. There are one shorter (2.26 Å) and one longer (2.28 Å) Zr–O bond lengths. In the fifteenth 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 51–57°. There are a spread of Zr–N bond distances ranging from 2.17–2.25 Å. The Zr–O bond length is 2.25 Å. In the sixteenth 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 51–55°. There are a spread of Zr–N bond distances ranging from 2.16–2.19 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.24 Å. 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 four OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, 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 OZr4 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 third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 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 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 three OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, 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 a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 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 sixth 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 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 seventh 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 four OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one NZr4 trigonal pyramid, and an edgeedge with one OZr4 trigonal pyramid. In the eighth 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 tetrahedra, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with three 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 tenth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Zr4+ atoms. In the eleventh 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 OZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the twelfth 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 four 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 thirteenth 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, an edgeedge with one NZr4 trigonal pyramid, and edges with two OZr4 trigonal pyramids. In the fourteenth 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 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 fifteenth 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 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 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 three OZr4 trigonal pyramids, corners with seven NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two 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 a cornercorner with one OZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. 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, a cornercorner with one OZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with six 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 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 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 a cornercorner with one NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with

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 twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form ZrN4O2 octahedra that share corners with two equivalent ZrN4O2 octahedra, edges with three ZrN4O2 octahedra, and edges with two equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–N bond distances ranging from 2.11–2.17 Å. Both Zr–O bond lengths are 2.43 Å. In the second Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form ZrN4O2 octahedra that share corners with two equivalent ZrN2O4 octahedra and edges with three ZrN4O2 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Zr–N bond distances ranging from 2.08–2.17 Å. Both Zr–O bond lengths are 2.47 Å. In the third 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 2.18–2.58 Å. There are two shorter (2.21 Å) and one longer (2.37 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.16–2.45 Å. The Zr–O bond length is 2.77 Å. In the fifth 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 2.20–2.31 Å. There are two shorter (2.23 Å) and one longer (2.45 Å) Zr–O bond lengths. In the sixth 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 2.15–2.34 Å. There are one shorter (2.28 Å) and one longer (2.68 Å) Zr–O bond lengths. In the seventh 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 2.10–2.41 Å. There are one shorter (2.29 Å) and one longer (2.70 Å) Zr–O bond lengths. 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 ZrN2O4 octahedra, edges with two equivalent ZrN4O2 octahedra, and edges with two equivalent ZrN5O2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Zr–N bond distances ranging from 2.16–2.38 Å. There are one shorter (2.26 Å) and one longer (2.36 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are three shorter (2.14 Å) and two longer (2.40 Å) Zr–N bond lengths. There are one shorter (2.20 Å) and one longer (2.76 Å) Zr–O bond lengths. In the tenth 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 2.17–2.34 Å. There are two shorter (2.22 Å) and one longer (2.51 Å) Zr–O bond lengths. In the eleventh Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with two equivalent ZrN4O2 octahedra, corners with two equivalent ZrN5O2 pentagonal bipyramids, and edges with three ZrN4O2 octahedra. The corner-sharing octahedral tilt angles are 4°. There are one shorter (2.09 Å) and one longer (2.21 Å) Zr–N bond lengths. There are two shorter (2.08 Å) and two longer (2.34 Å) Zr–O bond lengths. In the twelfth Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–N bond distances ranging from 2.10–2.18 Å. Both Zr–O bond lengths are 2.39 Å. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with two equivalent NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, edges with two equivalent OZr6 octahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the third N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing NZr4 tetrahedra. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the fifth N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing NZr4 tetrahedra. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. 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 5-coordinate geometry to five Zr4+ atoms. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing NZr4 tetrahedra. In the tenth N3- site, N3- is bonded in a 5-coordinate geometry to five Zr4+ atoms. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with four NZr4 tetrahedra, corners with two equivalent OZr4 trigonal pyramids, edges with two equivalent OZr6 octahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. In the twelfth 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 11°. 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 OZr6 octahedra, corners with three NZr4 tetrahedra, and corners with two equivalent OZr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 43°. 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. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to six Zr4+ atoms. In the sixth O2- site, O2- is bonded to six Zr4+ atoms to form distorted OZr6 octahedra that share corners with four NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, edges with two equivalent OZr6 octahedra, and edges with five NZr4 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 ZrN3O3 octahedra that share corners with six ZrN2O4 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are one shorter (2.12 Å) and two longer (2.15 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.24–2.27 Å. In the second Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form distorted ZrN2O4 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are one shorter (2.09 Å) and one longer (2.17 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.13–2.23 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 six ZrN3O3 octahedra and edges with six ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Zr–N bond distances ranging from 2.14–2.19 Å. There are a spread of Zr–O bond distances ranging from 2.18–2.24 Å. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN5O octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.31 Å) and one longer (2.38 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 and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Zr–N bond distances ranging from 2.13–2.31 Å. There are one shorter (2.22 Å) and one longer (2.24 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with six ZrN4O2 octahedra and edges with six ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Zr–N bond distances ranging from 2.15–2.23 Å. The Zr–O bond length is 2.33 Å. In the seventh Zr4+ site, Zr4+ is bonded to four N3- and two O2- atoms to form distorted ZrN4O2 octahedra that share corners with six ZrN2O4 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Zr–N bond distances ranging from 2.13–2.28 Å. There are one shorter (2.24 Å) and one longer (2.27 Å) Zr–O bond lengths. In the eighth 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 ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Zr–N bond distances ranging from 2.14–2.24 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Zr–O bond lengths. In the ninth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two 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 2.17–2.22 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 ZrN2O4 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.23 Å. There are one shorter (2.25 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 distorted ZrN4O2 octahedra that share corners with six ZrN3O3 octahedra and edges with six ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Zr–N bond distances ranging from 2.12–2.20 Å. There are one shorter (2.25 Å) and one longer (2.33 Å) Zr–O bond lengths. In the twelfth 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 2.16–2.24 Å. The Zr–O bond length is 2.38 Å. In the thirteenth 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 54–57°. There are a spread of Zr–N bond distances ranging from 2.15–2.21 Å. There are one shorter (2.28 Å) and one longer (2.29 Å) Zr–O bond lengths. In the fourteenth 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 ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Zr–N bond distances ranging from 2.14–2.23 Å. There are one shorter (2.24 Å) and one longer (2.33 Å) Zr–O bond lengths. In the fifteenth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form distorted ZrN5O octahedra that share corners with six ZrN2O4 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Zr–N bond distances ranging from 2.15–2.27 Å. The Zr–O bond length is 2.26 Å. In the sixteenth Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of distorted edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Zr–N bond distances ranging from 2.19–2.30 Å. 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 trigonal pyramids that share a cornercorner with one OZr4 tetrahedra, corners with three NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with six 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 tetrahedra that share corners with three NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with eight NZr4 trigonal pyramids, and edges with four OZr4 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 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 fifth 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, an edgeedge with one NZr4 trigonal pyramid, and edges with three 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 five OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, and edges with three NZr4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the eighth 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, 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 a cornercorner with one OZr4 tetrahedra, corners with four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five 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 OZr4 tetrahedra, corners with three 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 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 four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five 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 distorted NZr4 tetrahedra that share a cornercorner with one OZr4 tetrahedra, corners with three 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 thirteenth 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 four NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with five 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 NZr4 trigonal pyramids that share a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 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 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 NZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with eight NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two 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 five NZr4 trigonal pyramids, corners with five OZr4 trigonal pyramids, an edgeedge with one OZr4 tetrahedra, edges with two NZr4 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 trigonal pyramids that

36 MATERIALS SCIENCE↗