Materials Data on SmGa2Ni3 by Materials Project

SmNi3Ga2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to nine Ni and nine Ga atoms. There are a spread of Sm–Ni bond distances ranging from 3.05–3.13 Å. There are three shorter (3.24 Å) and six longer (3.27 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded in a 6-coordinate geometry to twelve Ni atoms. There are a spread of Sm–Ni bond distances ranging from 2.83–3.31 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Ga atoms. There are two shorter (2.55 Å) and one longer (2.66 Å) Ni–Ni bond lengths. There are one shorter (2.38 Å) and three longer (2.45 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Ga atoms. Both Ni–Ni bond lengths are 2.55 Å. There are one shorter (2.38 Å) and three longer (2.45 Å) Ni–Ga bond lengths. In the third Ni site, Ni is bonded in a 10-coordinate geometry to three Sm, three Ni, and four Ga atoms. There are two shorter (2.55 Å) and one longer (2.66 Å) Ni–Ni bond lengths. There are one shorter (2.38 Å) and three longer (2.45 Å) Ni–Ga bond lengths. In the fourth Ni site, Ni is bonded to four Sm, four equivalent Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiSm4Ga4Ni4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.64 Å) Ni–Ga bond lengths. In the fifth Ni site, Ni is bonded to four Sm, four Ni, and four Ga atoms to form a mixture of distorted corner and face-sharing NiSm4Ga4Ni4 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.64 Å) Ni–Ga bond lengths. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm and six Ni atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sm and six Ni atoms. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm and six Ni atoms. In the fourth Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Sm and six Ni atoms.

SmNi₃Ga₂结晶于正交晶系（orthorhombic）Amm2空间群（space group）。该晶体结构为三维框架结构。体系内存在两个非等效的钐（Sm）晶位：在第一个钐晶位中，钐原子采取六配位几何构型，与9个镍（Ni）原子及9个镓（Ga）原子成键，Sm-Ni键的键长分布范围为3.05~3.13 Å；Sm-Ga键包含3条较短键长（3.24 Å）与6条较长键长（3.27 Å）。在第二个钐晶位中，钐原子同样采取六配位几何构型，与12个镍原子成键，其Sm-Ni键键长分布范围为2.83~3.31 Å。体系内存在五个非等效的镍晶位：在第一个镍晶位中，镍原子采取十配位几何构型，与3个钐原子、3个镍原子及4个镓原子成键，其中Ni-Ni键包含2条较短键长（2.55 Å）与1条较长键长（2.66 Å），Ni-Ga键包含1条较短键长（2.38 Å）与3条较长键长（2.45 Å）；在第二个镍晶位中，镍原子采取十配位几何构型，与3个钐原子、3个镍原子及4个镓原子成键，其Ni-Ni键长均为2.55 Å，Ni-Ga键同样包含1条较短键长（2.38 Å）与3条较长键长（2.45 Å）；在第三个镍晶位中，镍原子采取十配位几何构型，与3个钐原子、3个镍原子及4个镓原子成键，其中Ni-Ni键包含2条较短键长（2.55 Å）与1条较长键长（2.66 Å），Ni-Ga键包含1条较短键长（2.38 Å）与3条较长键长（2.45 Å）；在第四个镍晶位中，镍原子与4个钐原子、4个等价镍原子及4个镓原子成键，形成兼具畸变角共享与面共享的NiSm₄Ga₄Ni₄立方八面体配位多面体，其Ni-Ga键包含2条较短键长（2.50 Å）与2条较长键长（2.64 Å）；在第五个镍晶位中，镍原子与4个钐原子、4个镍原子及4个镓原子成键，形成兼具畸变角共享与面共享的NiSm₄Ga₄Ni₄立方八面体配位多面体，其Ni-Ga键包含2条较短键长（2.50 Å）与2条较长键长（2.64 Å）。体系内存在四个非等效的镓晶位：在第一个镓晶位中，镓原子采取十二配位几何构型，与2个等价钐原子及6个镍原子成键；在第二个镓晶位中，镓原子采取十二配位几何构型，与2个等价钐原子及6个镍原子成键；在第三个镓晶位中，镓原子采取十二配位几何构型，与4个等价钐原子及6个镍原子成键；在第四个镓晶位中，镓原子采取十二配位几何构型，与4个等价钐原子及6个镍原子成键。