Materials Data on Zr7(NO2)4 by Materials Project

Dataset · Sat May 20 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1272286· OSTI ID:1272286

Zr7N4O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to one N3- and six O2- atoms. The Zr–N bond length is 2.11 Å. There are a spread of Zr–O bond distances ranging from 2.09–2.60 Å. In the second Zr4+ site, Zr4+ is bonded to three N3- and three O2- atoms to form a mixture of edge and corner-sharing ZrN3O3 octahedra. There are a spread of Zr–N bond distances ranging from 2.10–2.15 Å. There are two shorter (2.18 Å) and one longer (2.23 Å) Zr–O bond lengths. In the third 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 (2.13 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.32 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to two N3- and five O2- atoms. There are one shorter (2.10 Å) and one longer (2.15 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.13–2.66 Å. In the fifth 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, a cornercorner with one ZrN2O5 pentagonal bipyramid, an edgeedge with one ZrN3O3 octahedra, and an edgeedge with one ZrN2O5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–N bond distances ranging from 2.13–2.38 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.34 Å. In the sixth 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, a cornercorner with one ZrN3O4 pentagonal bipyramid, an edgeedge with one ZrN3O3 octahedra, and an edgeedge with one ZrN3O4 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are one shorter (2.28 Å) and one longer (2.38 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.10–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.13 Å) and one longer (2.34 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.17–2.37 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 four OZr4 tetrahedra and an edgeedge with one OZr4 tetrahedra. In the second N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to four Zr4+ atoms. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two equivalent NZr4 tetrahedra, corners with three OZr4 tetrahedra, and an edgeedge with one OZr4 tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two equivalent NZr4 tetrahedra, corners with three OZr4 tetrahedra, and an edgeedge with one OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with two OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and edges with two OZr4 tetrahedra. 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 in a distorted trigonal planar geometry to three Zr4+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1272286
• Report Number(s): mp-561974
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
N-O-Zr
Zr7(NO2)4
crystal structure