Materials Data on Nd2H22C10(N2O7)3 by Materials Project

(NdC4H2O9)2(CN3H6)2(H2O)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight guanidinium molecules, twelve water molecules, and one NdC4H2O9 framework. In the NdC4H2O9 framework, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.60 Å. There are four inequivalent C+3.20+ sites. In the first C+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C+3.20+ site, C+3.20+ 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 C+3.20+ site, C+3.20+ 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+3.20+ site, C+3.20+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 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 0.97 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.20+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one Nd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.20+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.20+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.20+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.20+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one C+3.20+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one C+3.20+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one C+3.20+ atom.

(NdC₄H₂O₉)₂(CN₃H₆)₂(H₂O)₃晶体属于单斜晶系C2/c空间群。其结构为三维框架，包含8个胍离子（guanidinium）分子、12个水分子以及1个NdC₄H₂O₉骨架。在NdC₄H₂O₉骨架中，Nd³⁺采用9配位几何构型，与9个O²⁻原子成键，Nd–O键长分布范围为2.46~2.60 Å。存在4种不等价的C⁺3.20+位点：第一种C⁺3.20+采取120°弯曲几何构型，与2个O²⁻原子成键，二者C–O键长均为1.27 Å；第二种C⁺3.20+同样以120°弯曲几何构型与2个O²⁻原子成键，其C–O键长分别为1.26 Å（较短）与1.27 Å（较长）；第三种C⁺3.20+的配位环境与第二种一致，C–O键长同样为1.26 Å与1.27 Å；第四种C⁺3.20+的两条C–O键长均为1.27 Å。存在2种不等价的H¹+位点：第一种H¹+以单键几何构型与1个O²⁻原子成键，H–O键长为0.97 Å；第二种H¹+采取畸变单键几何构型与1个O²⁻原子成键，H–O键长为1.01 Å。存在9种不等价的O²⁻位点：第一种O²⁻与1个Nd³⁺和1个C⁺3.20+原子成键，呈畸变单键几何构型；第二种O²⁻与1个Nd³⁺和2个H¹+原子成键，配位构型类似水分子；第三种至第七种O²⁻均与1个Nd³⁺和1个C⁺3.20+原子成键，呈畸变单键几何构型；第八种与第九种O²⁻与1个Nd³⁺和1个C⁺3.20+原子成键，呈畸变120°弯曲几何构型。