Materials Data on Ho9Sb5CO4 by Materials Project

Ho9CSb5O4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a distorted single-bond geometry to one C4- and five Sb3- atoms. The Ho–C bond length is 2.26 Å. There are four shorter (3.19 Å) and one longer (3.23 Å) Ho–Sb bond lengths. In the second Ho3+ site, Ho3+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of Ho–Sb bond distances ranging from 3.11–3.18 Å. The Ho–O bond length is 2.21 Å. In the third Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to one C4-, two equivalent Sb3-, and three equivalent O2- atoms. The Ho–C bond length is 2.42 Å. There are one shorter (3.39 Å) and one longer (3.44 Å) Ho–Sb bond lengths. There are a spread of Ho–O bond distances ranging from 2.21–2.31 Å. C4- is bonded to five Ho3+ atoms to form distorted CHo5 trigonal bipyramids that share a cornercorner with one SbHo5 square pyramid, corners with four equivalent OHo4 tetrahedra, and edges with four equivalent OHo4 tetrahedra. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five Ho3+ atoms to form SbHo5 square pyramids that share corners with four equivalent OHo4 tetrahedra and a cornercorner with one CHo5 trigonal bipyramid. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to seven Ho3+ atoms. O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share a cornercorner with one SbHo5 square pyramid, corners with four equivalent OHo4 tetrahedra, a cornercorner with one CHo5 trigonal bipyramid, an edgeedge with one OHo4 tetrahedra, and an edgeedge with one CHo5 trigonal bipyramid.

Ho9CSb5O4以四方晶系P4/n空间群结晶，其结构为三维骨架结构。存在三个不等价的Ho³+位点。
在第一个Ho³+位点中，Ho³+以畸变单键配位几何分别与1个C⁴-和5个Sb³-成键，Ho–C键长为2.26 Å，Ho–Sb键长包含4个较短键长（3.19 Å）与1个较长键长（3.23 Å）。
在第二个Ho³+位点中，Ho³+以畸变单键配位几何与5个Sb³-和1个O²-成键，Ho–Sb键距分布范围为3.11~3.18 Å，Ho–O键长为2.21 Å。
在第三个Ho³+位点中，Ho³+以四配位几何与1个C⁴-、2个等价的Sb³-以及3个等价的O²-成键，Ho–C键长为2.42 Å，Ho–Sb键长包含1个较短键长（3.39 Å）与1个较长键长（3.44 Å），Ho–O键距分布范围为2.21~2.31 Å。

C⁴-与5个Ho³+成键，形成畸变的CHo5三角双锥结构：该结构与1个SbHo5四方锥共享1个顶点，与4个等价的OHo4四面体共享顶点，同时与另外4个等价的OHo4四面体共享边。
存在两个不等价的Sb³-位点。
在第一个Sb³-位点中，Sb³-与5个Ho³+成键，形成SbHo5四方锥结构：该结构与4个等价的OHo4四面体共享顶点，并与1个CHo5三角双锥共享1个顶点。
在第二个Sb³-位点中，Sb³-以五配位几何与7个Ho³+成键。
O²-与4个Ho³+成键，形成OHo4四面体结构：该结构与1个SbHo5四方锥共享1个顶点，与4个等价的OHo4四面体共享顶点，与1个CHo5三角双锥共享1个顶点，与1个OHo4四面体共享边，同时与1个CHo5三角双锥共享边。