Materials Data on La2Sc2O5 by Materials Project

La2Sc2O5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.73 Å. In the second La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.71 Å. There are three inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with four equivalent ScO6 octahedra and corners with two ScO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Sc–O bond distances ranging from 2.09–2.12 Å. In the second Sc2+ site, Sc2+ is bonded to four O2- atoms to form ScO4 trigonal pyramids that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sc–O bond distances ranging from 2.06–2.13 Å. In the third Sc2+ site, Sc2+ is bonded to four O2- atoms to form ScO4 trigonal pyramids that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sc–O bond distances ranging from 2.06–2.13 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Sc2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Sc2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Sc2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Sc2+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two Sc2+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent La3+ and two Sc2+ atoms.