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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaP5Cl18O17 by Materials Project

LaP5O17Cl18 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two LaP5O17Cl18 clusters. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.51–2.71 Å. There are five inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 1.99 Å. In the second P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. All P–Cl bond lengths are 1.99 Å. In the third P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the fourth P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the fifth P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one La and one P atom. In the second O site, O is bonded in a distorted linear geometry to one La and one P atom. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one La and one P atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.51 Å. In the eighth O site, O is bonded in a water-like geometry to one La and one Cl atom. The O–Cl bond length is 1.50 Å. In the ninth O site, O is bonded in a distorted linear geometry to one La and one P atom. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the fourteenth O site, O is bonded in a distorted water-like geometry to one La and one Cl atom. The O–Cl bond length is 1.49 Å. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.49 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one La and one P atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. There are eighteen inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one P atom. In the second Cl site, Cl is bonded in a single-bond geometry to one P atom. In the third Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the sixth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the seventh Cl site, Cl is bonded in a single-bond geometry to one P atom. In the eighth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the ninth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the eleventh Cl site, Cl is bonded in a single-bond geometry to one P atom. In the twelfth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the thirteenth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the fourteenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fifteenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the sixteenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the seventeenth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the eighteenth Cl site, Cl is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4PClO8 by Materials Project

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.

36 MATERIALS SCIENCE↗