Materials Data on Ca3(Si3O11)2 by Materials Project

Abstract

Ca3(Si3O11)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–3.05 Å. In the second Ca site, Ca is bonded to five O atoms to form distorted CaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.22–2.85 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.23–3.08 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two Ca and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted tetrahedral geometry to three Ca and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Si atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.31 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two Ca and one O atom.