Materials Data on NdH4C3O8 by Materials Project

Abstract

NdC3H4O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two NdC3H4O8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nd2+ sites. In the first Nd2+ site, Nd2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.63 Å. In the second Nd2+ site, Nd2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.64 Å. There are six inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ 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 second C+3.33+ site, C+3.33+ 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 third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. In the fourth C+3.33+ site, C+3.33+ 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 fifth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the sixth C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are eight 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 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth 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 seventh 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 eighth 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 sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd2+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Nd2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to one Nd2+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd2+ and one C+3.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Nd2+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a water-like geometry to one Nd2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd2+ and one C+3.33+ atom.