Materials Data on HfBO3 by Materials Project

HfBO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Hf is bonded to twelve equivalent O atoms to form HfO12 cuboctahedra that share corners with twelve equivalent HfO12 cuboctahedra, faces with six equivalent HfO12 cuboctahedra, and faces with eight equivalent BO6 octahedra. All Hf–O bond lengths are 2.42 Å. B is bonded to six equivalent O atoms to form BO6 octahedra that share corners with six equivalent BO6 octahedra and faces with eight equivalent HfO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All B–O bond lengths are 1.71 Å. O is bonded to four equivalent Hf and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing OHf4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

HfBO3具有（立方）钙钛矿（Perovskite）结构，且在立方晶系Pm-3m空间群中结晶。该结构为三维结构。Hf与12个等价的O原子键合，形成HfO12立方八面体；这些立方八面体与12个等价的HfO12立方八面体共享顶点，与6个等价的HfO12立方八面体共享面，并与8个等价的BO6八面体共享面。所有Hf-O键的键长均为2.42 Å。B与6个等价的O原子键合，形成BO6八面体；这些八面体与6个等价的BO6八面体共享顶点，并与8个等价的HfO12立方八面体共享面。共享顶点的八面体倾斜角为0°。所有B-O键的键长均为1.71 Å。O与4个等价的Hf原子和2个等价的B原子键合，形成扭曲的、共享面、边和顶点的OHf4B2八面体的混合结构。共享顶点的八面体倾斜角范围为0–60°。