Materials Data on Zr4N3OF5 by Materials Project

Zr4N3OF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to three N3-, one O2-, and three F1- atoms. There are a spread of Zr–N bond distances ranging from 2.12–2.28 Å. The Zr–O bond length is 2.19 Å. There are a spread of Zr–F bond distances ranging from 2.18–2.30 Å. In the second Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to four N3- and four F1- atoms. There are a spread of Zr–N bond distances ranging from 2.15–2.22 Å. There are a spread of Zr–F bond distances ranging from 2.16–2.60 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to three N3-, one O2-, and three F1- atoms. There are one shorter (2.13 Å) and two longer (2.15 Å) Zr–N bond lengths. The Zr–O bond length is 2.33 Å. There are a spread of Zr–F bond distances ranging from 2.17–2.35 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to two equivalent N3-, two equivalent O2-, and three F1- atoms. There are one shorter (2.08 Å) and one longer (2.17 Å) Zr–N bond lengths. There are one shorter (2.13 Å) and one longer (2.32 Å) Zr–O bond lengths. There are a spread of Zr–F bond distances ranging from 2.15–2.54 Å. There are three 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 a mixture of distorted corner and edge-sharing NZr4 tetrahedra. In the third N3- site, N3- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing NZr4 tetrahedra. O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three Zr4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Zr4+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to three Zr4+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to three Zr4+ atoms.