Materials Data on Be4CrMo by Materials Project

Be4MoCr is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to six equivalent Be and six equivalent Cr atoms to form BeBe6Cr6 cuboctahedra that share corners with twelve equivalent BeBe6Cr3Mo3 cuboctahedra, edges with six equivalent BeBe6Cr6 cuboctahedra, and faces with twenty BeBe6Mo6 cuboctahedra. All Be–Be bond lengths are 2.14 Å. All Be–Cr bond lengths are 2.54 Å. In the second Be site, Be is bonded to six equivalent Be and six equivalent Mo atoms to form BeBe6Mo6 cuboctahedra that share corners with twelve equivalent BeBe6Cr3Mo3 cuboctahedra, edges with six equivalent BeBe6Mo6 cuboctahedra, and faces with twenty BeBe6Cr6 cuboctahedra. All Be–Be bond lengths are 2.23 Å. All Be–Mo bond lengths are 2.55 Å. In the third Be site, Be is bonded to six Be, three equivalent Mo, and three equivalent Cr atoms to form BeBe6Cr3Mo3 cuboctahedra that share corners with eighteen BeBe6Cr6 cuboctahedra, edges with six equivalent BeBe6Cr3Mo3 cuboctahedra, and faces with eighteen BeBe6Cr6 cuboctahedra. There are two shorter (2.13 Å) and two longer (2.22 Å) Be–Be bond lengths. There are two shorter (2.57 Å) and one longer (2.61 Å) Be–Mo bond lengths. There are one shorter (2.47 Å) and two longer (2.53 Å) Be–Cr bond lengths. Mo is bonded in a 3-coordinate geometry to twelve Be, three equivalent Mo, and one Cr atom. All Mo–Mo bond lengths are 2.68 Å. The Mo–Cr bond length is 2.66 Å. Cr is bonded in a 1-coordinate geometry to twelve Be, one Mo, and three equivalent Cr atoms. All Cr–Cr bond lengths are 2.65 Å.

Be4MoCr具有六方Laves衍生结构，结晶于三方晶系P-3m1空间群。该结构为三维网状结构。存在三个不等价的Be位点。在第一个Be位点中，Be与6个等价的Be原子和6个等价的Cr原子成键，形成BeBe₆Cr₆立方八面体，该立方八面体与12个等价的BeBe₆Cr₃Mo₃立方八面体共享顶点，与6个等价的BeBe₆Cr₆立方八面体共享棱，与20个BeBe₆Mo₆立方八面体共享面。所有Be–Be键长均为2.14 Å，所有Be–Cr键长均为2.54 Å。在第二个Be位点中，Be与6个等价的Be原子和6个等价的Mo原子成键，形成BeBe₆Mo₆立方八面体，该立方八面体与12个等价的BeBe₆Cr₃Mo₃立方八面体共享顶点，与6个等价的BeBe₆Mo₆立方八面体共享棱，与20个BeBe₆Cr₆立方八面体共享面。所有Be–Be键长均为2.23 Å，所有Be–Mo键长均为2.55 Å。在第三个Be位点中，Be与6个Be原子、3个等价的Mo原子和3个等价的Cr原子成键，形成BeBe₆Cr₃Mo₃立方八面体，该立方八面体与18个BeBe₆Cr₆立方八面体共享顶点，与6个等价的BeBe₆Cr₃Mo₃立方八面体共享棱，与18个BeBe₆Cr₆立方八面体共享面。此处存在2个较短的Be–Be键长（2.13 Å）和2个较长的Be–Be键长（2.22 Å）；存在2个较短的Be–Mo键长（2.57 Å）和1个较长的Be–Mo键长（2.61 Å）；存在1个较短的Be–Cr键长（2.47 Å）和2个较长的Be–Cr键长（2.53 Å）。Mo原子以三配位几何构型与12个Be原子、3个等价的Mo原子和1个Cr原子成键。所有Mo–Mo键长均为2.68 Å，Mo–Cr键长为2.66 Å。Cr原子以1配位几何构型与12个Be原子、1个Mo原子和3个等价的Cr原子成键。所有Cr–Cr键长均为2.65 Å。