Materials Data on La3Si2Cl3O7 by Materials Project
La3Si2O7Cl3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to five O2- and five Cl1- atoms. There are a spread of La–O bond distances ranging from 2.45–2.91 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.26 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of La–O bond distances ranging from 2.36–2.65 Å. There are a spread of La–Cl bond distances ranging from 2.89–3.36 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to six O2- and three Cl1- atoms. There are a spread of La–O bond distances ranging from 2.33–2.88 Å. There are a spread of La–Cl bond distances ranging from 2.98–3.09 Å. There are two 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 1.62–1.66 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 1.62–1.66 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two 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 two La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one La3+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three La3+ and one Si4+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four La3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms.