Materials Data on BaZrSe3 by Materials Project

Abstract

BaZrSe3 is (Cubic) Perovskite structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ba2+ is bonded to twelve Se2- atoms to form BaSe12 cuboctahedra that share corners with twelve equivalent BaSe12 cuboctahedra, faces with six equivalent BaSe12 cuboctahedra, and faces with eight equivalent ZrSe6 octahedra. There are a spread of Ba–Se bond distances ranging from 3.63–3.88 Å. Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with six equivalent ZrSe6 octahedra and faces with eight equivalent BaSe12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Zr–Se bond distances ranging from 2.57–2.75 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms. In the third Se2- site, Se2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Zr4+ atoms.