DOI: 10.17188/1695063
title: Materials Data on Ca6Co3Si6O5 by Materials Project

description: Ca6Co3Si6O5 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.36 Å. In the second Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to one O2- atom. The Ca–O bond length is 2.32 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to two equivalent Si+1.33- and five O2- atoms. There are one shorter (3.06 Å) and one longer (3.13 Å) Ca–Si bond lengths. There are a spread of Ca–O bond distances ranging from 2.33–2.65 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to one O2- atom. The Ca–O bond length is 2.41 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to one O2- atom. The Ca–O bond length is 2.31 Å. In the sixth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to one O2- atom. The Ca–O bond length is 2.32 Å. In the seventh Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to one O2- atom. The Ca–O bond length is 2.29 Å. In the eighth Ca2+ site, Ca2+ is bonded in a distorted single-bond geometry to one O2- atom. The Ca–O bond length is 2.37 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to one O2- atom. The Ca–O bond length is 2.42 Å. There are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a rectangular see-saw-like geometry to four equivalent Si+1.33- atoms. All Co–Si bond lengths are 2.66 Å. In the second Co2+ site, Co2+ is bonded in a single-bond geometry to one O2- atom. The Co–O bond length is 2.01 Å. In the third Co2+ site, Co2+ is bonded in a distorted rectangular see-saw-like geometry to four Si+1.33- atoms. There are a spread of Co–Si bond distances ranging from 2.39–3.12 Å. In the fourth Co2+ site, Co2+ is bonded in a rectangular see-saw-like geometry to four Si+1.33- atoms. There are a spread of Co–Si bond distances ranging from 2.38–2.65 Å. In the fifth Co2+ site, Co2+ is bonded in a single-bond geometry to one O2- atom. The Co–O bond length is 2.04 Å. In the sixth Co2+ site, Co2+ is bonded in a rectangular see-saw-like geometry to four equivalent Si+1.33- atoms. All Co–Si bond lengths are 2.42 Å. There are nine inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the second Si+1.33- site, Si+1.33- is bonded in a single-bond geometry to two Co2+ and one O2- atom. The Si–O bond length is 1.78 Å. In the third Si+1.33- site, Si+1.33- is bonded in a single-bond geometry to one Co2+ and one O2- atom. The Si–O bond length is 1.80 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a single-bond geometry to two equivalent Ca2+ and one O2- atom. The Si–O bond length is 1.80 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to two Co2+ and one O2- atom. The Si–O bond length is 1.77 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a single-bond geometry to one Co2+ and one O2- atom. The Si–O bond length is 1.79 Å. In the seventh Si+1.33- site, Si+1.33- is bonded in a single-bond geometry to one Co2+ and one O2- atom. The Si–O bond length is 1.86 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a single-bond geometry to two Co2+ and one O2- atom. The Si–O bond length is 1.77 Å. In the ninth Si+1.33- site, Si+1.33- is bonded in a single-bond geometry to one Co2+ and one O2- atom. The Si–O bond length is 1.80 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Si+1.33- atoms. In the second O2- site, O2- is bonded to three Ca2+ and one Si+1.33- atom to form distorted OCa3Si tetrahedra that share a cornercorner with one OCa2Si2 trigonal pyramid and an edgeedge with one OCa3Si tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co2+, and one Si+1.33- atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Co2+, and one Si+1.33- atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Si+1.33- atoms. In the sixth O2- site, O2- is bonded in a tetrahedral geometry to two Ca2+ and two Si+1.33- atoms. In the seventh O2- site, O2- is bonded to two Ca2+ and two Si+1.33- atoms to form corner-sharing OCa2Si2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Si+1.33- atoms.