Materials Data on KHoCoSi2O7 by Materials Project
KHoCoSi2O7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.36 Å. Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.14–2.55 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Co–O bond length. In the second Co2+ site, Co2+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with four SiO4 tetrahedra. There are two shorter (1.99 Å) and two longer (2.02 Å) Co–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two CoO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two CoO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+, one Ho3+, one Co2+, and one Si4+ atom to form distorted corner-sharing OKHoCoSi tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ho3+ and two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, one Ho3+, one Co2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ho3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ho3+, one Co2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Ho3+, one Co2+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Ho3+, and one Si4+ atom.