DOI: 10.17188/1697941
title: Materials Data on Nd2H12C7N2O17 by Materials Project

description: Nd2C7H2O16(NH4)2H2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of four ammonium molecules, two water molecules, and one Nd2C7H2O16 framework. In the Nd2C7H2O16 framework, there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.49–2.57 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.57 Å. There are seven inequivalent C+3.14+ sites. In the first C+3.14+ site, C+3.14+ 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+3.14+ site, C+3.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C+3.14+ site, C+3.14+ 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 fourth C+3.14+ site, C+3.14+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fifth C+3.14+ site, C+3.14+ 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 sixth C+3.14+ site, C+3.14+ 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 seventh C+3.14+ site, C+3.14+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.14+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.14+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.14+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.14+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one C+3.14+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one C+3.14+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.14+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one C+3.14+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.14+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.14+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.14+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.14+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.14+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one C+3.14+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one C+3.14+ atom. In the sixteenth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms.