Materials Data on Na2LaH2C5O11 by Materials Project

Abstract

Na2LaC5H2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.77 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.66 Å. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.56–2.73 Å. There are five inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the fifth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one La3+, and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one La3+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+, one La3+, and one C3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one La3+, and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one La3+, and one C3+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one C3+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one C3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one La3+, and one C3+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms.