Materials Data on La12Au3I13 by Materials Project

La12Au3I13 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to one Au and five I atoms to form a mixture of edge and corner-sharing LaAuI5 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. The La–Au bond length is 3.06 Å. There are a spread of La–I bond distances ranging from 3.11–3.35 Å. In the second La site, La is bonded to two equivalent Au and four I atoms to form a mixture of edge and corner-sharing LaAu2I4 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. Both La–Au bond lengths are 3.03 Å. There are two shorter (3.35 Å) and two longer (3.40 Å) La–I bond lengths. In the third La site, La is bonded to two equivalent Au and four I atoms to form LaAu2I4 octahedra that share corners with four equivalent LaAu2I4 octahedra and edges with nine LaAuI5 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. Both La–Au bond lengths are 3.01 Å. There are two shorter (3.35 Å) and two longer (3.42 Å) La–I bond lengths. Au is bonded to six La atoms to form AuLa6 octahedra that share an edgeedge with one ILa6 octahedra and edges with two equivalent AuLa6 octahedra. There are four inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the second I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the third I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the fourth I site, I is bonded to six equivalent La atoms to form ILa6 octahedra that share edges with three equivalent AuLa6 octahedra.

La12Au3I13以三方晶系R32空间群（trigonal R32 space group）结晶，其结构为三维框架。存在三个非等价的镧（Lanthanum，La）原子位点。在第一个镧原子位点中，镧与1个金（Gold，Au）原子和5个碘（Iodine，I）原子成键，形成兼具共边与共角连接模式的LaAuI5八面体。共角八面体的倾斜角范围为4°~10°。La-Au键长为3.06 Å，La-I键距分布在3.11~3.35 Å之间。在第二个镧原子位点中，镧与2个等价的金原子和4个碘原子成键，形成兼具共边与共角连接模式的LaAu2I4八面体。共角八面体的倾斜角范围为4°~9°。两条La-Au键长均为3.03 Å，La-I键长分为两组：2个较短的键长为3.35 Å，2个较长的键长为3.40 Å。在第三个镧原子位点中，镧与2个等价的金原子和4个碘原子成键，形成LaAu2I4八面体；该八面体与4个等价的LaAu2I4八面体共角，同时与9个LaAuI5八面体共边。共角八面体的倾斜角范围为5°~11°。两条La-Au键长均为3.01 Å，La-I键长分为两组：2个较短的键长为3.35 Å，2个较长的键长为3.42 Å。金原子与6个镧原子成键，形成AuLa6八面体；该八面体与1个ILa6八面体共边，同时与2个等价的AuLa6八面体共边。存在四个非等价的碘原子位点。在第一个碘原子位点中，碘原子以矩形跷跷板状几何构型与4个镧原子成键。在第二个碘原子位点中，碘原子以矩形跷跷板状几何构型与4个镧原子成键。在第三个碘原子位点中，碘原子以矩形跷跷板状几何构型与4个镧原子成键。在第四个碘原子位点中，碘原子与6个等价的镧原子成键，形成ILa6八面体；该八面体与3个等价的AuLa6八面体共边。