Materials Data on La2CuO4 by Materials Project

Abstract

La2CuO4 is (La,Ba)CuO4-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.04 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.99 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.04 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.04 Å. In the fifth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.79 Å. In the sixth La3+ site, La3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.86 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cu–O bond distances ranging from 1.91–2.46 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.89–2.49 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Cu–O bond distances ranging from 1.91–2.45 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the fourth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom. In the eighth O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded to four La3+ and two equivalent Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu2+ atom. In the eleventh O2- site, O2- is bonded to four La3+ and two Cu2+ atoms to form a mixture of distorted corner, edge, and face-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu2+ atom.