Materials Data on Nd2C3O17 by Materials Project

Nd2C2O11CO2(O2)2 crystallizes in the orthorhombic Pccn space group. The structure is two-dimensional and consists of four carbon dioxide molecules; eight hydrogen peroxide molecules; and two Nd2C2O11 sheets oriented in the (0, 0, 1) direction. In each Nd2C2O11 sheet, there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.62 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.69 Å. C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the second O site, O is bonded in a 2-coordinate geometry to one Nd and one O atom. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the fourth O site, O is bonded in an L-shaped geometry to one Nd and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a distorted single-bond geometry to two Nd and one C atom. In the sixth O site, O is bonded in a water-like geometry to two equivalent O atoms.

化合物Nd₂C₂O₁₁CO₂(O₂)₂结晶于正交晶系Pccn空间群。该晶体结构为二维结构，包含4个二氧化碳（carbon dioxide）分子、8个过氧化氢（hydrogen peroxide）分子，以及2片沿(0,0,1)方向取向的Nd₂C₂O₁₁片层。在每一片Nd₂C₂O₁₁片层中，存在2个不等价的钕（Nd）位点：在第一个钕位点中，钕采取八配位几何构型，与8个氧原子成键，Nd–O键长分布范围为2.34~2.62 Å；在第二个钕位点中，钕同样采取八配位几何构型，与8个氧原子成键，Nd–O键长分布范围为2.43~2.69 Å。碳原子采取平面三角形几何构型，与3个氧原子成键，存在2条键长为1.29 Å的较短C–O键与1条键长为1.31 Å的较长C–O键。该结构中存在6个不等价的氧（O）位点：在第一个氧位点中，氧原子以畸变单键配位环境与2个钕原子及1个碳原子成键；在第二个氧位点中，氧原子采取二配位几何构型，与1个钕原子及1个氧原子成键，O–O键长为1.35 Å；在第三个氧位点中，氧原子以畸变单键配位环境与2个钕原子及1个碳原子成键；在第四个氧位点中，氧原子呈L形配位环境，与1个钕原子及1个氧原子成键，O–O键长为1.37 Å；在第五个氧位点中，氧原子以畸变单键配位环境与2个钕原子及1个碳原子成键；在第六个氧位点中，氧原子采取类水配位环境，与2个等价的氧原子成键。