Materials Data on YReN3 by Materials Project

Abstract

YReN3 is Pb (Zr_0.50 Ti_0.48) O_3 structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y3+ is bonded in a 10-coordinate geometry to ten N3- atoms. There are a spread of Y–N bond distances ranging from 2.41–3.06 Å. Re6+ is bonded to six N3- atoms to form corner-sharing ReN6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Re–N bond distances ranging from 1.94–2.00 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Re6+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to four equivalent Y3+ and two equivalent Re6+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Y3+ and two equivalent Re6+ atoms.