Results for “Ca2SiO5” | Engineering Papers

DOE OSTI2020

Materials Data on Ca2SiO5 by Materials Project

Ca2SiO5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. In the second Ca site, Ca is bonded in a 2-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.24–3.04 Å. Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Ca and one Si atom. In the second O site, O is bonded to three Ca and one Si atom to form distorted corner-sharing OCa3Si trigonal pyramids. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Ca, one Si, and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to three Ca and one O atom. In the fifth O site, O is bonded in a 5-coordinate geometry to four Ca and one Si atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ca2SiO5 by Materials Project

Ca2SiO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.52 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.55 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–69°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five CaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–69°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the eighth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si trigonal pyramids. In the ninth O site, O is bonded in a trigonal planar geometry to three Ca atoms. In the tenth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si trigonal pyramids.

36 MATERIALS SCIENCE↗