DOI: 10.17188/1277021
title: Materials Data on Ce2Si2O7 by Materials Project

description: Ce2Si2O7 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are six inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.48–2.87 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.92 Å. In the third Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.71 Å. In the fourth Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.80 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.41–3.02 Å. In the sixth Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ce–O bond distances ranging from 2.37–2.56 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ 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 Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ce3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ce3+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ce3+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and two Si4+ atoms.