DOI: 10.17188/1699963
title: Materials Data on LaCeSi2(BO5)2 by Materials Project

description: CeLaSi2(BO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.36–2.89 Å. In the second Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.36–2.89 Å. In the third Ce3+ site, Ce3+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of Ce–O bond distances ranging from 2.37–2.88 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.88 Å. In the second La3+ site, La3+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.87 Å. In the third La3+ site, La3+ is bonded in a 2-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.87 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.51 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two BO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.46 Å) and two longer (1.51 Å) B–O bond length. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.67 Å) Si–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one La3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one La3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one La3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one La3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one La3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one La3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one La3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one La3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+, one La3+, and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+, one La3+, and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+, one La3+, and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ce3+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+, one La3+, and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+, one La3+, one B3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+, one B3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+, one La3+, one B3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+, one La3+, one B3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ce3+, one B3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+, one La3+, one B3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+, one La3+, one B3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+, one La3+, one B3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+, one La3+, one B3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ce3+, one B3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two La3+, one B3+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+, one La3+, one B3+, and one Si4+ atom.