Materials Data on Nd4CdSi3O13 by Materials Project

Nd4CdSi3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. 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 2.46–2.73 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.79 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.37 Å) and three longer (2.45 Å) Cd–O bond lengths. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+, one Cd2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Nd3+, one Cd2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Si4+ atom.

Nd₄CdSi₃O₁₃ 结晶于六方晶系P6₃空间群，其结构为三维骨架结构。体系中存在两个不等价的三价钕（Nd³⁺）位点：在第一个三价钕位点中，Nd³⁺以九配位几何构型与九个O²⁻原子配位，Nd–O键长分布范围为2.46~2.73 Å。在第二个三价钕位点中，Nd³⁺以七配位几何构型与七个O²⁻原子配位，Nd–O键长分布范围为2.29~2.79 Å。二价镉（Cd²⁺）以六配位几何构型与六个O²⁻原子配位，其Cd–O键长包含三组键长为2.37 Å的较短键与三组键长为2.45 Å的较长键。四价硅（Si⁴⁺）以四面体几何构型与四个O²⁻原子配位，其Si–O键长包含一组键长为1.63 Å的较短键与三组键长为1.65 Å的较长键。体系中存在五个不等价的O²⁻位点：在第一个O²⁻位点中，O²⁻以平面三角几何构型与三个等价的Nd³⁺原子配位；在第二个O²⁻位点中，O²⁻以单配位几何构型与两个Nd³⁺、一个Cd²⁺及一个Si⁴⁺原子配位；在第三个O²⁻位点中，O²⁻以单配位几何构型与两个Nd³⁺、一个Cd²⁺及一个Si⁴⁺原子配位；在第四个O²⁻位点中，O²⁻以单配位几何构型与三个Nd³⁺及一个Si⁴⁺原子配位；在第五个O²⁻位点中，O²⁻以单配位几何构型与两个等价的Nd³⁺及一个Si⁴⁺原子配位。