Materials Data on Ca3BI3N2 by Materials Project

Ca3BN2I3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to two N3- and four I1- atoms to form a mixture of distorted edge and corner-sharing CaI4N2 octahedra. The corner-sharing octahedra tilt angles range from 7–77°. There are one shorter (2.34 Å) and one longer (2.39 Å) Ca–N bond lengths. There are a spread of Ca–I bond distances ranging from 3.18–3.38 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two equivalent N3- and four I1- atoms. Both Ca–N bond lengths are 2.36 Å. There are two shorter (3.22 Å) and two longer (3.42 Å) Ca–I bond lengths. In the third Ca2+ site, Ca2+ is bonded in a distorted L-shaped geometry to two equivalent N3- and four I1- atoms. Both Ca–N bond lengths are 2.33 Å. There are two shorter (3.23 Å) and two longer (3.39 Å) Ca–I bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Ca2+ and one B3+ atom to form a mixture of edge and corner-sharing NCa3B tetrahedra. In the second N3- site, N3- is bonded to three equivalent Ca2+ and one B3+ atom to form corner-sharing NCa3B tetrahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted see-saw-like geometry to four Ca2+ atoms. In the third I1- site, I1- is bonded in a see-saw-like geometry to four Ca2+ atoms.

三碘化二氮化三钙（Ca₃BN₂I₃）结晶于三方晶系R32空间群（space group），其结构为三维骨架。存在三个非等效的Ca²+位点：在第一个Ca²+位点中，Ca²+与两个N³-和四个I⁻原子配位，形成兼具畸变边共享与角共享特征的CaI₄N₂八面体（octahedra）。角共享八面体的倾斜角范围为7°~77°。Ca–N键存在两组键长：一个较短键长为2.34 Å，另一个较长键长为2.39 Å；Ca–I键的键距分布在3.18 Å至3.38 Å之间。在第二个Ca²+位点中，Ca²+采取二配位几何构型，与两个等价的N³-和四个I⁻原子配位。Ca–N键的键长均为2.36 Å；Ca–I键存在两组键距：两个较短键长为3.22 Å，两个较长键长为3.42 Å。在第三个Ca²+位点中，Ca²+采取畸变L形配位几何构型，与两个等价的N³-和四个I⁻原子配位。Ca–N键的键长均为2.33 Å；Ca–I键存在两组键距：两个较短键长为3.23 Å，两个较长键长为3.39 Å。存在两个非等效的B³+位点：第一个B³+位点中，B³+采取直线型配位几何构型，与两个等价的N³-原子配位，B–N键的键长均为1.34 Å；第二个B³+位点中，B³+同样采取直线型配位几何构型，与两个等价的N³-原子配位，B–N键的键长均为1.35 Å。存在两个非等效的N³-位点：第一个N³-位点中，N³-与三个Ca²+和一个B³+原子配位，形成兼具边共享与角共享特征的NCa₃B四面体（tetrahedra）；第二个N³-位点中，N³-与三个等价的Ca²+和一个B³+原子配位，形成角共享的NCa₃B四面体。存在三个非等效的I⁻位点：第一个I⁻位点中，I⁻采取畸变矩形跷跷板型配位几何构型，与四个Ca²+原子配位；第二个I⁻位点中，I⁻采取畸变跷跷板型配位几何构型，与四个Ca²+原子配位；第三个I⁻位点中，I⁻采取跷跷板型配位几何构型，与四个Ca²+原子配位。