Materials Data on Nd3GaFeSe7 by Materials Project

Nd3FeGaSe7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.25 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.26 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.23 Å. Fe2+ is bonded to six Se2- atoms to form face-sharing FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.58–2.77 Å. Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.41–2.44 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded to three Nd3+ and one Ga3+ atom to form distorted corner-sharing SeNd3Ga tetrahedra. In the fifth Se2- site, Se2- is bonded to three Nd3+ and two equivalent Fe2+ atoms to form distorted SeNd3Fe2 square pyramids that share corners with two equivalent SeNd3Fe2 square pyramids, corners with three equivalent SeNd3Ga tetrahedra, edges with four SeNd3Fe2 square pyramids, and faces with two SeNd3Fe2 square pyramids. In the sixth Se2- site, Se2- is bonded to three Nd3+ and two equivalent Fe2+ atoms to form distorted SeNd3Fe2 square pyramids that share corners with two equivalent SeNd3Fe2 square pyramids, corners with three equivalent SeNd3Ga tetrahedra, edges with four SeNd3Fe2 square pyramids, and faces with two SeNd3Fe2 square pyramids. In the seventh Se2- site, Se2- is bonded to three Nd3+ and two equivalent Fe2+ atoms to form distorted SeNd3Fe2 square pyramids that share corners with two equivalent SeNd3Fe2 square pyramids, corners with three equivalent SeNd3Ga tetrahedra, edges with four SeNd3Fe2 square pyramids, and faces with two SeNd3Fe2 square pyramids.

Nd₃FeGaSe₇ 结晶于单斜晶系P2₁空间群。该结构为三维骨架结构。体系中存在三个不等价的三价钕（Nd³⁺）配位位点。在第一个三价钕配位位点中，Nd³⁺以七配位构型与七个二价硒（Se²⁻）离子成键，Nd-Se键的键长分布范围为2.97~3.25 Å。在第二个三价钕配位位点中，Nd³⁺同样以七配位构型与七个Se²⁻离子成键，Nd-Se键键长分布范围为2.97~3.26 Å。在第三个三价钕配位位点中，Nd³⁺以七配位构型与七个Se²⁻离子成键，Nd-Se键键长分布范围为2.97~3.23 Å。二价铁（Fe²⁺）与六个Se²⁻离子配位形成面共享型FeSe₆八面体，Fe-Se键的键长分布范围为2.58~2.77 Å。三价镓（Ga³⁺）以四面体构型与四个Se²⁻离子成键，Ga-Se键的键长分布范围为2.41~2.44 Å。体系中存在七个不等价的Se²⁻配位位点：在第一个Se²⁻位点中，Se²⁻以畸变矩形跷跷板型几何构型与三个Nd³⁺和一个Ga³⁺原子成键；第二个Se²⁻位点中，Se²⁻以畸变矩形跷跷板型几何构型与三个Nd³⁺和一个Ga³⁺原子成键；第三个Se²⁻位点中，Se²⁻以畸变矩形跷跷板型几何构型与三个Nd³⁺和一个Ga³⁺原子成键；第四个Se²⁻位点中，Se²⁻与三个Nd³⁺和一个Ga³⁺原子成键，形成畸变共顶点SeNd₃Ga四面体结构单元；第五个Se²⁻位点中，Se²⁻与三个Nd³⁺和两个等价的Fe²⁺原子成键，形成畸变SeNd₃Fe₂四方锥结构单元，该结构单元与两个等价的SeNd₃Fe₂四方锥共顶点、与三个等价的SeNd₃Ga四面体共顶点、与四个SeNd₃Fe₂四方锥共边、与两个SeNd₃Fe₂四方锥共面；第六个Se²⁻位点中，Se²⁻与三个Nd³⁺和两个等价的Fe²⁺原子成键，形成畸变SeNd₃Fe₂四方锥结构单元，该结构单元与两个等价的SeNd₃Fe₂四方锥共顶点、与三个等价的SeNd₃Ga四面体共顶点、与四个SeNd₃Fe₂四方锥共边、与两个SeNd₃Fe₂四方锥共面；第七个Se²⁻位点中，Se²⁻与三个Nd³⁺和两个等价的Fe²⁺原子成键，形成畸变SeNd₃Fe₂四方锥结构单元，该结构单元与两个等价的SeNd₃Fe₂四方锥共顶点、与三个等价的SeNd₃Ga四面体共顶点、与四个SeNd₃Fe₂四方锥共边、与两个SeNd₃Fe₂四方锥共面。