Materials Data on Na2Nd2B2O7 by Materials Project

Na2Nd2O(BO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.97 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.70 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.57 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.69 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of corner and edge-sharing ONd4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Nd3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, three Nd3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one B3+ atom.

Na₂Nd₂O(BO₃)₂结晶于单斜晶系P2₁/c空间群（space group），其结构为三维结构。存在两种不等价的Na¹⁺位点：第一个Na¹⁺位点中，Na¹⁺以六配位几何构型（6-coordinate geometry）与六个O²⁻原子键合，Na–O键长范围为2.41–2.97埃（Å）；第二个Na¹⁺位点中，Na¹⁺与六个O²⁻原子键合形成扭曲的共面NaO₆八面体，Na–O键长范围为2.39–2.70埃。存在两种不等价的Nd³⁺位点：第一个Nd³⁺位点中，Nd³⁺以八配位几何构型（8-coordinate geometry）与八个O²⁻原子键合，Nd–O键长范围为2.34–2.57埃；第二个Nd³⁺位点中，Nd³⁺以八配位几何构型与八个O²⁻原子键合，Nd–O键长范围为2.35–2.69埃。存在两种不等价的B³⁺位点：第一个B³⁺位点中，B³⁺以三角平面几何构型（trigonal planar geometry）与三个O²⁻原子键合，存在两条较短（1.38埃）和一条较长（1.42埃）的B–O键；第二个B³⁺位点中，B³⁺以三角平面几何构型与三个O²⁻原子键合，存在一条较短（1.37埃）和两条较长（1.40埃）的B–O键。存在七种不等价的O²⁻位点：第一个O²⁻位点中，O²⁻以扭曲的单键几何构型（distorted single-bond geometry）与四个Na¹⁺、一个Nd³⁺和一个B³⁺原子键合；第二个O²⁻位点中，O²⁻与四个Nd³⁺原子键合，形成共顶点与共边的ONd₄四面体混合结构；第三个O²⁻位点中，O²⁻以扭曲的单键几何构型与三个Nd³⁺和一个B³⁺原子键合；第四个O²⁻位点中，O²⁻以扭曲的单键几何构型与三个Na¹⁺、一个Nd³⁺和一个B³⁺原子键合；第五个O²⁻位点中，O²⁻以扭曲的单键几何构型与四个Na¹⁺、一个Nd³⁺和一个B³⁺原子键合；第六个O²⁻位点中，O²⁻以扭曲的单键几何构型与一个Na¹⁺、三个Nd³⁺和一个B³⁺原子键合；第七个O²⁻位点中，O²⁻以扭曲的单键几何构型与三个Nd³⁺和一个B³⁺原子键合。