Materials Data on Zr10HN8 by Materials Project

Abstract

Zr10N8H crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Zr+2.30+ sites. In the first Zr+2.30+ site, Zr+2.30+ is bonded to five N3- atoms to form ZrN5 square pyramids that share corners with three ZrHN5 octahedra, corners with six ZrN5 square pyramids, edges with three ZrHN5 octahedra, and edges with five ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zr–N bond distances ranging from 2.23–2.33 Å. In the second Zr+2.30+ site, Zr+2.30+ is bonded to five N3- atoms to form ZrN5 square pyramids that share corners with three ZrHN5 octahedra, corners with six ZrN5 square pyramids, edges with four ZrHN5 octahedra, and edges with four ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zr–N bond distances ranging from 2.22–2.33 Å. In the third Zr+2.30+ site, Zr+2.30+ is bonded to five N3- atoms to form ZrN5 square pyramids that share corners with three ZrHN5 octahedra, corners with six ZrN5 square pyramids, edges with four ZrHN5 octahedra, and edges with four ZrN5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Zr–N bond distances ranging from 2.22–2.34 Å. In the fourth Zr+2.30+ site, Zr+2.30+ is bonded to five N3- atoms to form ZrN5 square pyramids that share corners with three ZrHN5 octahedra, corners with six ZrN5 square pyramids, edges with three ZrHN5 octahedra, and edges with five ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zr–N bond distances ranging from 2.23–2.33 Å. In the fifth Zr+2.30+ site, Zr+2.30+ is bonded to five N3- and one H1+ atom to form ZrHN5 octahedra that share corners with two ZrHN5 octahedra, corners with four ZrN5 square pyramids, edges with five ZrHN5 octahedra, and edges with seven ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–N bond distances ranging from 2.24–2.35 Å. The Zr–H bond length is 2.37 Å. In the sixth Zr+2.30+ site, Zr+2.30+ is bonded to four N3- and one H1+ atom to form ZrHN4 square pyramids that share corners with two ZrHN5 octahedra, corners with seven ZrN5 square pyramids, edges with six ZrHN5 octahedra, and edges with two ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–N bond distances ranging from 2.29–2.32 Å. The Zr–H bond length is 2.30 Å. In the seventh Zr+2.30+ site, Zr+2.30+ is bonded to five N3- and one H1+ atom to form ZrHN5 octahedra that share corners with two ZrHN5 octahedra, corners with four ZrN5 square pyramids, edges with six ZrHN5 octahedra, and edges with six ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–N bond distances ranging from 2.23–2.35 Å. The Zr–H bond length is 2.35 Å. In the eighth Zr+2.30+ site, Zr+2.30+ is bonded to five N3- and one H1+ atom to form ZrHN5 octahedra that share corners with two ZrHN5 octahedra, corners with four ZrN5 square pyramids, edges with six ZrHN5 octahedra, and edges with six ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–N bond distances ranging from 2.23–2.35 Å. The Zr–H bond length is 2.37 Å. In the ninth Zr+2.30+ site, Zr+2.30+ is bonded to four N3- and one H1+ atom to form ZrHN4 square pyramids that share corners with two ZrHN5 octahedra, corners with seven ZrN5 square pyramids, edges with six ZrHN5 octahedra, and edges with two ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–N bond distances ranging from 2.29–2.32 Å. The Zr–H bond length is 2.38 Å. In the tenth Zr+2.30+ site, Zr+2.30+ is bonded to five N3- and one H1+ atom to form ZrHN5 octahedra that share corners with two ZrHN5 octahedra, corners with four ZrN5 square pyramids, edges with five ZrHN5 octahedra, and edges with seven ZrN5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–N bond distances ranging from 2.24–2.35 Å. The Zr–H bond length is 2.33 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share a cornercorner with one HZr6 octahedra, corners with five NZr6 octahedra, an edgeedge with one HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the second N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share corners with five NZr6 octahedra, an edgeedge with one HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share a cornercorner with one HZr6 octahedra, corners with five NZr6 octahedra, an edgeedge with one HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share corners with five NZr6 octahedra, an edgeedge with one HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share a cornercorner with one HZr6 octahedra, corners with five NZr6 octahedra, edges with two equivalent HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share corners with five NZr6 octahedra, edges with two equivalent HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the seventh N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share a cornercorner with one HZr6 octahedra, corners with five NZr6 octahedra, edges with two equivalent HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth N3- site, N3- is bonded to six Zr+2.30+ atoms to form NZr6 octahedra that share corners with five NZr6 octahedra, edges with two equivalent HZr6 octahedra, and edges with nine NZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. H1+ is bonded to six Zr+2.30+ atoms to form HZr6 octahedra that share corners with four NZr6 octahedra and edges with twelve NZr6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.