Materials Data on CaNdCrO4 by Materials Project

NdCaCrO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.76 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.76 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cr–O bond distances ranging from 1.94–2.11 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Nd3+, and two equivalent Cr3+ atoms to form distorted OCa2Nd2Cr2 octahedra that share corners with fourteen OCaNd4Cr octahedra, edges with two equivalent OCa2Nd2Cr2 octahedra, and faces with eight OCaNd4Cr octahedra. The corner-sharing octahedra tilt angles range from 7–53°. In the second O2- site, O2- is bonded to one Ca2+, four equivalent Nd3+, and one Cr3+ atom to form distorted OCaNd4Cr octahedra that share corners with seventeen OCaNd4Cr octahedra, edges with eight OCaNd4Cr octahedra, and faces with four equivalent OCa2Nd2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to four equivalent Ca2+, one Nd3+, and one Cr3+ atom to form distorted OCa4NdCr octahedra that share corners with seventeen OCaNd4Cr octahedra, edges with eight OCaNd4Cr octahedra, and faces with four equivalent OCa2Nd2Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°.

NdCaCrO4具有（La,Ba）CuO4衍生结构，结晶于四方晶系I4mm空间群。该结构为三维结构。Ca²+以1配位几何构型与九个O²-原子成键，Ca–O键长分布在2.27–2.76 Å之间。Nd³+以9配位几何构型与九个O²-原子成键，Nd–O键长分布在2.27–2.76 Å之间。Cr³+与六个O²-原子成键，形成共角的CrO6八面体，共角八面体的倾斜角为7°。存在三个不等价的O²-位点：在第一个O²-位点中，O²-与两个等价的Ca²+、两个等价的Nd³+和两个等价的Cr³+原子成键，形成扭曲的OCa₂Nd₂Cr₂八面体；该八面体与十四个OCaNd₄Cr八面体共角，与两个等价的OCa₂Nd₂Cr₂八面体共边，并与八个OCaNd₄Cr八面体共面。在第二个O²-位点中，O²-与一个Ca²+、四个等价的Nd³+和一个Cr³+原子成键，形成扭曲的OCaNd₄Cr八面体；该八面体与十七个OCaNd₄Cr八面体共角，与八个OCaNd₄Cr八面体共边，并与四个等价的OCa₂Nd₂Cr₂八面体共面。在第三个O²-位点中，O²-与四个等价的Ca²+、一个Nd³+和一个Cr³+原子成键，形成扭曲的OCa₄NdCr八面体；该八面体与十七个OCaNd₄Cr八面体共角，与八个OCaNd₄Cr八面体共边，并与四个等价的OCa₂Nd₂Cr₂八面体共面。