Materials Data on La2CO5 by Materials Project

Abstract

La2O2CO3 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.62 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.97 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.98 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.98 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.88 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.98 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the fourth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom. In the eighth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one C4+ atom.