Materials Data on La4PClO8 by Materials Project

Abstract

La4PO8Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to six O2- and one Cl1- atom. There are a spread of La–O bond distances ranging from 2.32–3.05 Å. The La–Cl bond length is 3.30 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of La–O bond distances ranging from 2.40–2.62 Å. The La–Cl bond length is 3.18 Å. In the third La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of La–O bond distances ranging from 2.34–2.66 Å. There are one shorter (3.08 Å) and one longer (3.44 Å) La–Cl bond lengths. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.66 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of La–O bond distances ranging from 2.35–2.60 Å. There are one shorter (2.95 Å) and one longer (3.17 Å) La–Cl bond lengths. In the sixth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.70 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to six O2- and one Cl1- atom. There are a spread of La–O bond distances ranging from 2.36–2.64 Å. The La–Cl bond length is 3.28 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of La–O bond distances ranging from 2.34–2.74 Å. The La–Cl bond length is 3.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one P5+, and one Cl1- atom. The O–Cl bond length is 2.91 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one P5+, and one Cl1- atom. The O–Cl bond length is 3.33 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+, one P5+, and one Cl1- atom. The O–Cl bond length is 3.01 Å. In the ninth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the tenth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four OLa4Cl tetrahedra and edges with four OLa4 tetrahedra. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four La3+ and one Cl1- atom to form a mixture of distorted corner and edge-sharing OLa4Cl tetrahedra. The O–Cl bond length is 3.33 Å. In the fourteenth O2- site, O2- is bonded to four La3+ and one Cl1- atom to form distorted OLa4Cl tetrahedra that share corners with five OLa4Cl tetrahedra and edges with four OLa4 tetrahedra. The O–Cl bond length is 3.35 Å. In the fifteenth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share corners with four OLa4Cl tetrahedra and edges with four OLa4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four La3+, four O2-, and one Cl1- atom. The Cl–Cl bond length is 3.34 Å. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four La3+, one O2-, and one Cl1- atom.