Materials Data on LaReN3 by Materials Project

Abstract

LaReN3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of La–N bond distances ranging from 2.37–2.92 Å. Re6+ is bonded to five N3- atoms to form distorted edge-sharing ReN5 trigonal bipyramids. There are a spread of Re–N bond distances ranging from 1.76–2.06 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent La3+ and one Re6+ atom. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Re6+ atoms. In the third N3- site, N3- is bonded to two equivalent La3+ and two equivalent Re6+ atoms to form a mixture of distorted corner and edge-sharing NLa2Re2 trigonal pyramids.