DOI: 10.17188/1709621
title: Materials Data on Nd2H26C11NO21 by Materials Project

description: Nd2C7H6O17N(CH3)4(H2O)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four tetramethylammonium molecules, sixteen water molecules, and one Nd2C7H6O17 framework. In the Nd2C7H6O17 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 2.43–2.72 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 2.49–2.59 Å. There are seven inequivalent C+1.18+ sites. In the first C+1.18+ site, C+1.18+ 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 C+1.18+ site, C+1.18+ 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+1.18+ site, C+1.18+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C+1.18+ site, C+1.18+ 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 fifth C+1.18+ site, C+1.18+ 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 sixth C+1.18+ site, C+1.18+ 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+1.18+ site, C+1.18+ 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. There are six 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 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.99 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.18+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.18+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one C+1.18+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.18+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.18+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.18+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.18+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.18+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.18+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.18+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.18+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.18+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.18+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+1.18+ atom. In the fifteenth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms.