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DOE OSTI2020

Materials Data on ZrNO6 by Materials Project

ZrO3NO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four NO3 clusters and one ZrO3 sheet oriented in the (0, 0, 1) direction. In each NO3 cluster, N is bonded in a 2-coordinate geometry to two O atoms. There is one shorter (1.15 Å) and one longer (1.92 Å) N–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one N atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a water-like geometry to one N and one O atom. In the ZrO3 sheet, Zr is bonded in a 7-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 1.94–2.20 Å. There are two inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Zr atoms. In the second O site, O is bonded in a 2-coordinate geometry to two equivalent Zr and one O atom. The O–O bond length is 1.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4N2O5 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr7N2O11 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr4N2O5 by Materials Project

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

36 MATERIALS SCIENCE↗