Materials Data on Na2Nd4NCl9O by Materials Project

Na2Nd4NOCl9 crystallizes in the monoclinic P2_1 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 Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.80–3.08 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.82–3.06 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to one N3-, one O2-, and six Cl1- atoms. The Nd–N bond length is 2.31 Å. The Nd–O bond length is 2.36 Å. There are a spread of Nd–Cl bond distances ranging from 2.82–3.18 Å. In the second Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Cl1- atoms. The Nd–N bond length is 2.34 Å. The Nd–O bond length is 2.31 Å. There are a spread of Nd–Cl bond distances ranging from 2.95–3.13 Å. In the third Nd3+ site, Nd3+ is bonded in a 2-coordinate geometry to one N3-, one O2-, and five Cl1- atoms. The Nd–N bond length is 2.27 Å. The Nd–O bond length is 2.39 Å. There are a spread of Nd–Cl bond distances ranging from 2.91–3.13 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to one N3-, one O2-, and six Cl1- atoms. The Nd–N bond length is 2.32 Å. The Nd–O bond length is 2.37 Å. There are a spread of Nd–Cl bond distances ranging from 2.84–3.09 Å. N3- is bonded to four Nd3+ atoms to form NNd4 tetrahedra that share edges with two equivalent ONd4 tetrahedra. O2- is bonded to four Nd3+ atoms to form ONd4 tetrahedra that share edges with two equivalent NNd4 tetrahedra. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ and two Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ and two Nd3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Na1+ and two Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to one Na1+ and three Nd3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to one Na1+ and three Nd3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two Na1+ and two Nd3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two Na1+ and two Nd3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nd3+ atoms.Na₂Nd₄NOCl₉ 结晶于单斜晶系（monoclinic）的P2₁空间群，其结构为三维框架结构。体系中存在两个不等价的Na⁺位点：在第一个Na⁺位点中，Na⁺采取六配位几何构型，与六个Cl⁻原子成键，Na-Cl键长分布范围为2.80~3.08 Å；在第二个Na⁺位点中，Na⁺同样采取六配位几何构型，与六个Cl⁻原子成键，Na-Cl键长分布范围为2.82~3.06 Å。 体系中存在四个不等价的Nd³+位点：在第一个Nd³+位点中，Nd³+采取八配位几何构型，与1个N³-、1个O²-及6个Cl⁻原子成键，其中Nd-N键长为2.31 Å，Nd-O键长为2.36 Å，Nd-Cl键长分布范围为2.82~3.18 Å；在第二个Nd³+位点中，Nd³+采取二配位几何构型，与1个N³-、1个O²-及5个Cl⁻原子成键，其中Nd-N键长为2.34 Å，Nd-O键长为2.31 Å，Nd-Cl键长分布范围为2.95~3.13 Å；在第三个Nd³+位点中，Nd³+采取二配位几何构型，与1个N³-、1个O²-及5个Cl⁻原子成键，其中Nd-N键长为2.27 Å，Nd-O键长为2.39 Å，Nd-Cl键长分布范围为2.91~3.13 Å；在第四个Nd³+位点中，Nd³+采取八配位几何构型，与1个N³-、1个O²-及6个Cl⁻原子成键，其中Nd-N键长为2.32 Å，Nd-O键长为2.37 Å，Nd-Cl键长分布范围为2.84~3.09 Å。 N³-与四个Nd³+原子成键，形成NNd₄四面体，该四面体与两个等价的ONd₄四面体共享边；O²-与四个Nd³+原子成键，形成ONd₄四面体，该四面体与两个等价的NNd₄四面体共享边。 体系中存在九个不等价的Cl⁻位点：在第一个Cl⁻位点中，Cl⁻采取三配位几何构型，与三个Nd³+原子成键；在第二个Cl⁻位点中，Cl⁻采取二配位几何构型，与两个Na⁺及两个Nd³+原子成键；在第三个Cl⁻位点中，Cl⁻采取二配位几何构型，与两个Na⁺及两个Nd³+原子成键；在第四个Cl⁻位点中，Cl⁻采取矩形跷跷板状几何构型，与两个Na⁺及两个Nd³+原子成键；在第五个Cl⁻位点中，Cl⁻采取畸变跷跷板状几何构型，与一个Na⁺及三个Nd³+原子成键；在第六个Cl⁻位点中，Cl⁻采取畸变跷跷板状几何构型，与一个Na⁺及三个Nd³+原子成键；在第七个Cl⁻位点中，Cl⁻采取畸变跷跷板状几何构型，与两个Na⁺及两个Nd³+原子成键；在第八个Cl⁻位点中，Cl⁻采取畸变跷跷板状几何构型，与两个Na⁺及两个Nd³+原子成键；在第九个Cl⁻位点中，Cl⁻采取三配位几何构型，与三个Nd³+原子成键。