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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 four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share a cornercorner with one ZrN6 octahedra and edges with six ZrNO5 octahedra. The corner-sharing octahedral tilt angles are 24°. The Zr–N bond length is 2.21 Å. There are a spread of Zr–O bond distances ranging from 2.11–2.19 Å. In the second Zr4+ site, Zr4+ is bonded to six N3- atoms to form ZrN6 octahedra that share corners with six ZrNO5 octahedra and edges with eight ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 7–26°. There are a spread of Zr–N bond distances ranging from 2.21–2.28 Å. In the third Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedra tilt angles range from 7–26°. There are a spread of Zr–N bond distances ranging from 2.14–2.36 Å. In the fourth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form ZrN5O octahedra that share corners with two equivalent ZrN6 octahedra and edges with nine ZrNO5 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Zr–N bond distances ranging from 2.16–2.34 Å. The Zr–O bond length is 2.08 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent NZr5 square pyramids, corners with three NZr4 trigonal pyramids, and edges with three NZr5 square pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with seven NZr5 square pyramids, corners with three NZr4 trigonal pyramids, edges with three NZr5 square pyramids, and edges with two equivalent NZr4 trigonal pyramids. In the third N3- site, N3- is bonded to five Zr4+ atoms to form NZr5 square pyramids that share corners with two equivalent NZr5 square pyramids, corners with five NZr4 trigonal pyramids, edges with five NZr5 square pyramids, and edges with three NZr4 trigonal pyramids. In the fourth N3- site, N3- is bonded to five Zr4+ atoms to form NZr5 square pyramids that share corners with two equivalent NZr5 square pyramids, corners with six equivalent NZr4 trigonal pyramids, edges with five NZr5 square pyramids, and edges with three NZr4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c 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 O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Zr–N bond distances ranging from 2.13–2.28 Å. There are one shorter (2.17 Å) and one longer (2.18 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted edge, face, and corner-sharing ZrN4O2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Zr–N bond distances ranging from 2.11–2.30 Å. There are one shorter (2.36 Å) and one longer (2.37 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 48–63°. There are a spread of Zr–N bond distances ranging from 2.13–2.32 Å. There are one shorter (2.12 Å) and one longer (2.33 Å) Zr–O bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to four equivalent Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two equivalent NZr4 trigonal pyramids, and edges with two equivalent OZr4 trigonal pyramids. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with four equivalent OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, edges with two equivalent NZr4 trigonal pyramids, and edges with two equivalent 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 equivalent 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 corners with six NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with three NZr4 trigonal pyramids. There are two 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 equivalent OZr4 trigonal pyramids, corners with ten 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 four equivalent OZr4 trigonal pyramids, corners with eight NZr4 trigonal pyramids, and edges with four NZr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zr4+ sites. In the first 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 2.18–2.71 Å. The Zr–O bond length is 2.19 Å. In the second 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 2.17–2.33 Å. There are one shorter (2.19 Å) and one longer (2.45 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 2.19–2.35 Å. There are one shorter (2.18 Å) and one longer (2.47 Å) Zr–O bond lengths. In the fourth 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 2.13–2.31 Å. There are one shorter (2.31 Å) and one longer (2.47 Å) Zr–O bond lengths. In the fifth 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 2.17–2.33 Å. There are one shorter (2.20 Å) and one longer (2.49 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 2.19–2.37 Å. There are one shorter (2.20 Å) and one longer (2.50 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 edge and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Zr–N bond distances ranging from 2.17–2.23 Å. There are one shorter (2.17 Å) and one longer (2.20 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 61–64°. There are a spread of Zr–N bond distances ranging from 2.15–2.22 Å. Both Zr–O bond lengths are 2.29 Å. In the ninth 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 59–64°. There are a spread of Zr–N bond distances ranging from 2.17–2.24 Å. There are one shorter (2.15 Å) and one longer (2.22 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 2.15–2.71 Å. There are a spread of Zr–O bond distances ranging from 2.22–2.31 Å. 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 61–64°. There are a spread of Zr–N bond distances ranging from 2.15–2.21 Å. Both Zr–O bond lengths are 2.24 Å. In the twelfth 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 59–64°. There are a spread of Zr–N bond distances ranging from 2.16–2.21 Å. There are one shorter (2.23 Å) and one longer (2.25 Å) Zr–O bond lengths. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 square pyramids that share corners with four NZr5 square pyramids, a cornercorner with one OZr4 tetrahedra, corners with two equivalent NZr4 tetrahedra, edges with three NZr5 square pyramids, edges with two NZr4 tetrahedra, and an edgeedge with one NZr5 trigonal bipyramid. In the second N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 trigonal bipyramids that share corners with four NZr5 square pyramids, a cornercorner with one NZr4 tetrahedra, corners with two equivalent OZr4 tetrahedra, edges with four NZr5 square pyramids, and edges with two NZr4 tetrahedra. In the third N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 square pyramids that share corners with four NZr5 square pyramids, corners with three NZr4 tetrahedra, edges with three NZr5 square pyramids, edges with two NZr4 tetrahedra, and an edgeedge with one NZr5 trigonal bipyramid. In the fourth N3- site, N3- is bonded to five Zr4+ atoms to form distorted NZr5 square pyramids that share corners with four NZr5 square pyramids, corners with three NZr4 tetrahedra, edges with two NZr5 square pyramids, an edgeedge with one NZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, and edges with two equivalent 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 three NZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, edges with four NZr5 square pyramids, an edgeedge with one NZr4 tetrahedra, and an edgeedge with one OZr4 tetrahedra. In the sixth 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 three NZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, edges with four NZr5 square pyramids, and edges with two NZr4 tetrahedra. 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 four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent NZr5 square pyramids, a cornercorner with one OZr4 tetrahedra, corners with five NZr4 tetrahedra, a cornercorner with one NZr5 trigonal bipyramid, and edges with two NZr5 square pyramids. In the ninth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr5 square pyramids, a cornercorner with one OZr4 tetrahedra, corners with five NZr4 tetrahedra, and edges with two NZr5 square pyramids. In the tenth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share corners with three NZr5 square pyramids, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr5 square pyramid, and an edgeedge with one NZr5 trigonal bipyramid. In the eleventh N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share corners with three NZr5 square pyramids, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr5 square pyramid, and an edgeedge with one NZr5 trigonal bipyramid. In the twelfth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three NZr5 square pyramids, corners with six NZr4 tetrahedra, and edges with two NZr5 square pyramids. There are six 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 tetrahedra that share a cornercorner with one NZr5 square pyramid, corners with six NZr4 tetrahedra, corners with two equivalent NZr5 trigonal bipyramids, and edges with two NZr5 square pyramids. 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.

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 53–57°. There are a spread of Zr–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.31 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 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 2.10–2.19 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.35 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 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 2.17–2.30 Å. There are one shorter (2.17 Å) and one longer (2.28 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 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 2.17–2.27 Å. There are one shorter (2.18 Å) and one longer (2.25 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 edge and corner-sharing ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Zr–N bond distances ranging from 2.10–2.23 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.27 Å. 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 50–59°. 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 seventh 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 2.14–2.27 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.25 Å. In the eighth 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 2.14–2.25 Å. There are one shorter (2.28 Å) and one longer (2.31 Å) Zr–O bond lengths. In the ninth 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 52–59°. There are a spread of Zr–N bond distances ranging from 2.14–2.28 Å. The Zr–O bond length is 2.33 Å. In the tenth 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 49–57°. There are a spread of Zr–N bond distances ranging from 2.11–2.16 Å. There are a spread of Zr–O bond distances ranging from 2.23–2.29 Å. In the eleventh 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 53–57°. 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 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 52–57°. There are a spread of Zr–N bond distances ranging from 2.16–2.30 Å. The Zr–O bond length is 2.26 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 52–57°. 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 (2.33 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 ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Zr–N bond distances ranging from 2.15–2.25 Å. There are one shorter (2.17 Å) and one longer (2.23 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 52–55°. There are a spread of Zr–N bond distances ranging from 2.18–2.25 Å. There are one shorter (2.19 Å) and one longer (2.20 Å) Zr–O bond lengths. In the sixteenth 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 2.14–2.26 Å. The Zr–O bond length is 2.31 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 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 third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three OZr4 trigonal pyramids, corners with nine 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 fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three OZr4 trigonal pyramids, corners with nine 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, 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 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 OZr4 trigonal pyramid, 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 OZr4 trigonal pyramids, corners with six NZr4 trigonal pyramids, edges with two NZr4 trigonal pyramids, and edges with two OZr4 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 three 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 ninth 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 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 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 eleventh 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 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 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 tetrahedra that share corners with three OZr4 trigonal pyramids, corners with nine 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 fifteenth 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 OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form 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 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 NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with eight 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 a cornercorner with one NZr4 tetrahedra, a cornercorner with one OZr4 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- i

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ZrN6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zr–N bond distances ranging from 2.12–2.57 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 2.20–2.65 Å. There are two shorter (2.04 Å) and one longer (2.23 Å) Zr–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent NZr6 octahedra, corners with four equivalent NZr4 tetrahedra, and edges with five equivalent NZr6 octahedra. The corner-sharing octahedra tilt angles range from 9–13°. In the second N3- site, N3- is bonded to six Zr4+ atoms to form distorted NZr6 octahedra that share corners with two equivalent NZr6 octahedra, corners with two equivalent NZr4 tetrahedra, edges with six equivalent NZr6 octahedra, and edges with five equivalent NZr4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. O2- is bonded in a trigonal non-coplanar geometry to three equivalent Zr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 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 in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.05–2.41 Å. There are one shorter (2.12 Å) and one longer (2.19 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to three N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.03–2.34 Å. There are a spread of Zr–O bond distances ranging from 2.12–2.31 Å. In the third Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to four N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.67–2.12 Å. The Zr–O bond length is 2.49 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to three Zr4+, five N3-, and two O2- atoms. There are a spread of Zr–Zr bond distances ranging from 2.16–2.38 Å. There are a spread of Zr–N bond distances ranging from 2.29–2.59 Å. There are one shorter (2.17 Å) and one longer (2.50 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded in a distorted single-bond geometry to two N3- and two O2- atoms. There are one shorter (2.04 Å) and one longer (2.45 Å) Zr–N bond lengths. There is one shorter (1.47 Å) and one longer (2.34 Å) Zr–O bond length. In the sixth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to two Zr4+, four N3-, and two O2- atoms. The Zr–Zr bond length is 2.35 Å. There are a spread of Zr–N bond distances ranging from 2.45–2.76 Å. There are one shorter (2.21 Å) and one longer (2.25 Å) Zr–O bond lengths. In the seventh Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, three N3-, and one O2- atom. The Zr–Zr bond length is 2.28 Å. There are a spread of Zr–N bond distances ranging from 1.96–2.28 Å. The Zr–O bond length is 2.51 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.89–2.16 Å. The Zr–O bond length is 2.35 Å. In the ninth Zr4+ site, Zr4+ is bonded in a hexagonal planar geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.89–2.15 Å. There are one shorter (2.05 Å) and one longer (2.15 Å) Zr–O bond lengths. In the tenth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to one Zr4+, three N3-, and three O2- atoms. The Zr–Zr bond length is 2.22 Å. There are a spread of Zr–N bond distances ranging from 2.12–2.51 Å. There are a spread of Zr–O bond distances ranging from 1.73–2.10 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to one Zr4+, two N3-, and two O2- atoms. There are one shorter (2.25 Å) and one longer (2.44 Å) Zr–N bond lengths. There are one shorter (2.03 Å) and one longer (2.24 Å) Zr–O bond lengths. In the twelfth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to one Zr4+, five N3-, and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.78–2.58 Å. The Zr–O bond length is 2.16 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to three N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.59–2.30 Å. The Zr–O bond length is 2.39 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to three N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.79–2.37 Å. There is one shorter (1.63 Å) and one longer (2.10 Å) Zr–O bond length. In the fifteenth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to three Zr4+, four N3-, and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.23–2.56 Å. There are a spread of Zr–O bond distances ranging from 2.29–2.55 Å. In the sixteenth 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 2.04–2.43 Å. There are one shorter (2.04 Å) and one longer (2.43 Å) Zr–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the third N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and three N3- atoms. There are a spread of N–N bond distances ranging from 2.31–2.48 Å. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The N–N bond length is 2.41 Å. The N–O bond length is 1.97 Å. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The N–O bond length is 2.37 Å. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.20 Å. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to two Zr4+, one N3-, and one O2- atom. The N–O bond length is 2.26 Å. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+, two N3-, and one O2- atom. The N–N bond length is 2.32 Å. The N–O bond length is 2.48 Å. In the eleventh N3- site, N3- is bonded in a 4-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The N–O bond length is 1.94 Å. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.19 Å. In the thirteenth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.32 Å. In the fourteenth N3- site, N3- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+, one N3-, and three O2- atoms. There are a spread of N–O bond distances ranging from 2.38–2.73 Å. In the sixteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ and one N3- atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Zr4+ and one N3- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ and three N3- atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Zr4+ and two N3- atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ and one N3- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Zr4+ and one N3- atom. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c 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 O2- atoms to form a mixture of distorted edge, corner, and face-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zr–N bond distances ranging from 2.12–2.31 Å. There are one shorter (2.11 Å) and one longer (2.36 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, corner, and face-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Zr–N bond distances ranging from 2.07–2.30 Å. There are one shorter (2.19 Å) and one longer (2.43 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted edge, corner, and face-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zr–N bond distances ranging from 2.11–2.27 Å. There are one shorter (2.17 Å) and one longer (2.41 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 trigonal pyramids that share corners with two equivalent OZr4 trigonal pyramids, corners with four NZr4 trigonal pyramids, an edgeedge with one OZr4 trigonal pyramid, and edges with two NZr4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted see-saw-like geometry to four Zr4+ atoms. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with two equivalent NZr4 trigonal pyramids, corners with two equivalent OZr4 trigonal pyramids, and edges with two NZr4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 trigonal pyramids that share corners with eight NZr4 trigonal pyramids and edges with two equivalent NZr4 trigonal pyramids.

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 six 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 ZrN3O3 octahedra and edges with three ZrN4O2 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–N bond distances ranging from 2.11–2.16 Å. Both Zr–O bond lengths are 2.40 Å. In the second 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 octahedral tilt angles are 2°. There are two shorter (2.07 Å) and one longer (2.09 Å) Zr–N bond lengths. There are one shorter (2.20 Å) and two longer (2.45 Å) Zr–O bond lengths. In the third 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 2.18–2.29 Å. There are two shorter (2.23 Å) and one longer (2.51 Å) Zr–O bond lengths. In the fourth 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 2.13–2.40 Å. There are one shorter (2.22 Å) and one longer (2.70 Å) Zr–O bond lengths. In the fifth 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 2.13–2.58 Å. Both Zr–O bond lengths are 2.47 Å. In the sixth 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 2.13–2.23 Å. There are two shorter (2.37 Å) and one longer (2.72 Å) Zr–O bond lengths. There are six 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 11°. In the second N3- site, N3- is bonded to four Zr4+ atoms to form 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 18°. In the third 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 47°. 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 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 46°. In the sixth 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 5-coordinate geometry to five Zr4+ atoms. In the third 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 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 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 51–59°. There are a spread of Zr–N bond distances ranging from 2.11–2.16 Å. There are a spread of Zr–O bond distances ranging from 2.23–2.28 Å. In the second 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 49–55°. There are a spread of Zr–N bond distances ranging from 2.10–2.21 Å. There are two shorter (2.19 Å) and one longer (2.26 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with four ZrN3O3 octahedra, corners with two ZrN3O3 pentagonal pyramids, and edges with six ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are one shorter (2.13 Å) and two longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.18–2.25 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, edges with four ZrN3O3 octahedra, and edges with two ZrN3O3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.20 Å. There are one shorter (2.34 Å) and one longer (2.38 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 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 two shorter (2.19 Å) and one longer (2.26 Å) Zr–O bond lengths. In the sixth 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 ZrN3O3 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 2.16–2.25 Å. The Zr–O bond length is 2.35 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 four ZrN3O3 octahedra, corners with two ZrN3O3 pentagonal pyramids, 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 2.15–2.23 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.21 Å. In the eighth 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 50–54°. There are a spread of Zr–N bond distances ranging from 2.13–2.26 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 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 54–59°. There are a spread of Zr–N bond distances ranging from 2.13–2.25 Å. There are one shorter (2.26 Å) and one longer (2.30 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 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 50–58°. 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 (2.30 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 edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Zr–N bond distances ranging from 2.17–2.26 Å. The Zr–O bond length is 2.33 Å. In the twelfth 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 ZrN3O3 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Zr–N bond distances ranging from 2.14–2.24 Å. The Zr–O bond length is 2.32 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 54–56°. There are a spread of Zr–N bond distances ranging from 2.15–2.22 Å. There are one shorter (2.27 Å) and one longer (2.28 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 53–54°. There are a spread of Zr–N bond distances ranging from 2.16–2.26 Å. The Zr–O bond length is 2.26 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 54–58°. There are a spread of Zr–N bond distances ranging from 2.14–2.21 Å. There are one shorter (2.31 Å) and one longer (2.35 Å) Zr–O bond lengths. 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 55–56°. There are a spread of Zr–N bond distances ranging from 2.20–2.28 Å. 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, and edges with four OZr4 trigonal pyramids. In the second 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 third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with seven NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four 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 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 fifth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with seven 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 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 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 four NZr4 trigonal pyramids, corners with seven OZr4 trigonal pyramids, and edges with four NZr4 tetrahedra. In the eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with three NZr4 trigonal pyramids, corners with six OZr4 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 five NZr4 tetrahedra, corners with three OZr4 trigonal pyramids, corners with four 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 corners with seven NZr4 tetrahedra, corners with two OZr4 trigonal pyramids, corners with three 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 NZr4 tetrahedra, corners with four NZr4 trigonal pyramids, corners with seven OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, 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 corners with seven 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 thirteenth 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, 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 seven 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 fifteenth 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 sixteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with seven NZr4 tetrahedra, a cornercorner with one OZr4 trigonal pyramid, corners with four 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 three NZr4 tetrahedra, corners with three NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, 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 corners with three NZr4 tetrahedra, corners with three NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, and edges with two NZr4 trigonal pyramids. In the third

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 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 2.12–2.15 Å. There are a spread of Zr–O bond distances ranging from 2.23–2.28 Å. In the second 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 51–53°. There are one shorter (2.15 Å) and two longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.27 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 five ZrN3O3 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, and edges with six ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Zr–N bond distances ranging from 2.17–2.26 Å. There are one shorter (2.18 Å) and one longer (2.24 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form distorted ZrN3O3 octahedra that share corners with six ZrN5O octahedra, edges with five ZrN3O3 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Zr–N bond distances ranging from 2.11–2.14 Å. There are one shorter (2.22 Å) and two 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 pentagonal pyramids that share corners with six ZrN4O2 octahedra and edges with six ZrN3O3 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Zr–N bond distances ranging from 2.09–2.22 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.27 Å. In the sixth Zr4+ site, Zr4+ is bonded to five N3- and one O2- atom to form a mixture of edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Zr–N bond distances ranging from 2.13–2.25 Å. The Zr–O bond length is 2.35 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 ZrN3O3 octahedra, edges with five ZrN4O2 octahedra, and an edgeedge with one ZrN3O3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Zr–N bond distances ranging from 2.18–2.23 Å. There are one shorter (2.18 Å) and one longer (2.22 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 five ZrN4O2 octahedra, a cornercorner with one ZrN3O3 pentagonal pyramid, 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 2.11–2.22 Å. Both Zr–O bond lengths are 2.32 Å. In the ninth 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 two shorter (2.14 Å) and one longer (2.25 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.24 Å. In the tenth 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 two shorter (2.18 Å) and two longer (2.22 Å) Zr–N bond lengths. There are one shorter (2.19 Å) and one longer (2.20 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 edge and corner-sharing ZrN5O octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Zr–N bond distances ranging from 2.15–2.28 Å. The Zr–O bond length is 2.28 Å. In the twelfth 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 2.17–2.24 Å. There are one shorter (2.20 Å) and one longer (2.25 Å) Zr–O bond lengths. In the thirteenth 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 2.15–2.23 Å. The Zr–O bond length is 2.32 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 52–57°. There are a spread of Zr–N bond distances ranging from 2.12–2.20 Å. There are one shorter (2.33 Å) and one longer (2.37 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 51–56°. There are a spread of Zr–N bond distances ranging from 2.17–2.28 Å. The Zr–O bond length is 2.24 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 52–55°. There are a spread of Zr–N bond distances ranging from 2.19–2.27 Å. The Zr–O bond length is 2.23 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 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 second 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 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, corners with three 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 fourth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three 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 fifth 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 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 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 tetrahedra 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 eighth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with six NZr4 trigonal pyramids, corners with six OZr4 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 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 tenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three NZr4 tetrahedra, corners with three 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 eleventh 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 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 tetrahedra that share corners with three 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 thirteenth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 trigonal pyramids that share corners with three NZr4 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 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 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 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 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 three 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. 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 six NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, edges with two NZr4 tetrahedra, 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 corners with six NZr4 trigonal pyramids, corners with six OZr4 trigonal pyramids, an edgeedge with one NZr4 tetrahedra, and edges with three 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 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 fourth O2- sit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 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 in a 4-coordinate geometry to one Zr4+, three N3-, and one O2- atom. The Zr–Zr bond length is 2.30 Å. There are a spread of Zr–N bond distances ranging from 2.06–2.37 Å. The Zr–O bond length is 2.31 Å. In the second Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to two Zr4+, five N3-, and three O2- atoms. There are one shorter (2.21 Å) and one longer (2.25 Å) Zr–Zr bond lengths. There are a spread of Zr–N bond distances ranging from 2.29–2.75 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.67 Å. In the third Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to four N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 2.12–2.54 Å. The Zr–O bond length is 1.60 Å. In the fourth Zr4+ site, Zr4+ is bonded in a hexagonal planar geometry to four N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.93–2.19 Å. There are one shorter (1.97 Å) and one longer (2.07 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.73–2.15 Å. The Zr–O bond length is 2.41 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Zr–N bond distances ranging from 2.04–2.37 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 2-coordinate geometry to four N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.80–2.34 Å. The Zr–O bond length is 1.72 Å. In the eighth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to three Zr4+, four N3-, and three O2- atoms. The Zr–Zr bond length is 2.28 Å. There are a spread of Zr–N bond distances ranging from 2.39–2.59 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.47 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to one Zr4+, three N3-, and three O2- atoms. There are a spread of Zr–N bond distances ranging from 1.78–2.56 Å. There are a spread of Zr–O bond distances ranging from 1.99–2.19 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 3-coordinate geometry to one Zr4+, four N3-, and one O2- atom. The Zr–Zr bond length is 2.18 Å. There are a spread of Zr–N bond distances ranging from 1.96–2.61 Å. The Zr–O bond length is 1.87 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to three N3- and one O2- atom. There are a spread of Zr–N bond distances ranging from 1.49–1.89 Å. The Zr–O bond length is 2.10 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 10-coordinate geometry to three Zr4+, five N3-, and two O2- atoms. The Zr–Zr bond length is 2.37 Å. There are a spread of Zr–N bond distances ranging from 2.19–2.61 Å. There are one shorter (2.47 Å) and one longer (2.54 Å) Zr–O bond lengths. In the thirteenth 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 1.93–2.40 Å. There are one shorter (2.26 Å) and one longer (2.32 Å) Zr–O bond lengths. In the fourteenth Zr4+ site, Zr4+ is bonded in a distorted single-bond geometry to three N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 1.50–2.25 Å. There are one shorter (2.52 Å) and one longer (2.53 Å) Zr–O bond lengths. In the fifteenth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.12 Å) and one longer (2.33 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.05–2.31 Å. In the sixteenth Zr4+ site, Zr4+ is bonded in a 1-coordinate geometry to one Zr4+, two N3-, and two O2- atoms. There are one shorter (1.85 Å) and one longer (2.15 Å) Zr–N bond lengths. There are one shorter (2.27 Å) and one longer (2.57 Å) Zr–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 8-coordinate geometry to four Zr4+ and four O2- atoms. There are a spread of N–O bond distances ranging from 2.00–2.69 Å. In the second N3- site, N3- is bonded in a 6-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.34 Å. In the third N3- site, N3- is bonded in a 7-coordinate geometry to four Zr4+ and three O2- atoms. There are a spread of N–O bond distances ranging from 2.34–2.43 Å. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ atoms. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and three N3- atoms. There are a spread of N–N bond distances ranging from 2.33–2.47 Å. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ atoms. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.20 Å. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+ and one O2- atom. The N–O bond length is 2.21 Å. In the ninth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the tenth N3- site, N3- is bonded in a 2-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The N–O bond length is 2.46 Å. In the eleventh N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 1.99 Å. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.40 Å. In the thirteenth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ and one O2- atom. The N–O bond length is 2.80 Å. In the fourteenth N3- site, N3- is bonded in a 1-coordinate geometry to three Zr4+, one N3-, and one O2- atom. The N–O bond length is 2.24 Å. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+, two N3-, and one O2- atom. The N–N bond length is 2.02 Å. The N–O bond length is 2.05 Å. In the sixteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Zr4+ and one N3- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Zr4+ and two N3- atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ and one N3- atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Zr4+ and two N3- atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ and one N3- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Zr4+ and four N3- atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the eighth O2- site, O2- is bonded in a 7-coordinate geometry to four Zr4+ and three N3- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2N2O by Materials Project

Zr2ON2 is Ilmenite-like structured and crystallizes in the monoclinic Cc 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 two equivalent 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 2.06–2.25 Å. There are one shorter (2.20 Å) and one longer (2.51 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing ZrN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–69°. There are a spread of Zr–N bond distances ranging from 2.12–2.41 Å. There are one shorter (2.10 Å) and one longer (2.30 Å) Zr–O bond lengths. There are two 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 corner-sharing NZr4 trigonal pyramids. O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.

36 MATERIALS SCIENCE↗