Title: Materials Data on Zr5N5O2 by Materials Project

Abstract

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

Authors:

The Materials Project

Publication Date:

Wed Apr 29 00:00:00 EDT 2020

Other Number(s):

mp-754891

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Zr5N5O2; N-O-Zr

OSTI Identifier:

1272896

DOI:

https://doi.org/10.17188/1272896