Materials Data on LaVN3 by Materials Project

Abstract

LaVN3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of La–N bond distances ranging from 2.52–2.81 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight N+2.67- atoms. There are a spread of La–N bond distances ranging from 2.50–3.13 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five N+2.67- atoms. There are a spread of V–N bond distances ranging from 1.74–2.00 Å. In the second V5+ site, V5+ is bonded to five N+2.67- atoms to form distorted corner-sharing VN5 trigonal bipyramids. There are a spread of V–N bond distances ranging from 1.74–2.08 Å. There are six inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded in a 5-coordinate geometry to two equivalent La3+, two V5+, and one N+2.67- atom. The N–N bond length is 1.41 Å. In the second N+2.67- site, N+2.67- is bonded in a 5-coordinate geometry to two La3+, two equivalent V5+, and one N+2.67- atom. In the third N+2.67- site, N+2.67- is bonded in a 1-coordinate geometry to four La3+ and one V5+ atom. In the fourth N+2.67- site, N+2.67- is bonded in a 4-coordinate geometry to two La3+ and two equivalent V5+ atoms. In the fifth N+2.67- site, N+2.67- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two V5+ atoms. In the sixth N+2.67- site, N+2.67- is bonded in a distorted single-bond geometry to four La3+ and one V5+ atom.