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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce3Cu4(P2O)2 by Materials Project

Ce3Cu4(P2O)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent O2- atoms. All Ce–P bond lengths are 3.12 Å. All Ce–O bond lengths are 2.33 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ce–P bond lengths are 3.00 Å. Cu+1.75+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. There are two shorter (2.35 Å) and two longer (2.41 Å) Cu–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Ce3+, four equivalent Cu+1.75+, and one P3- atom. The P–P bond length is 2.41 Å. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Cu+1.75+ atoms. O2- is bonded to four equivalent Ce3+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu6(PO7)3 by Materials Project

(CeCu6(PO6)3)2(O2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two trioxirane molecules and one CeCu6(PO6)3 framework. In the CeCu6(PO6)3 framework, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.39–2.53 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with three PO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.44 Å. In the second Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with three PO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.42 Å. In the third Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with three PO4 tetrahedra and edges with two equivalent CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.82–2.43 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six CuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six CuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six CuO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ce, one Cu, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ce, one Cu, and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ce, one Cu, and one P atom. In the tenth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the eleventh O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the twelfth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu6(PO7)3 by Materials Project

(CeCu6(PO6)3)2(O2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two trioxirane molecules and one CeCu6(PO6)3 framework. In the CeCu6(PO6)3 framework, Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.41–2.51 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.59 Å. In the second Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.57 Å. In the third Cu site, Cu is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.56 Å. There are three inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cu and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ce, one Cu, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Ce, one Cu, and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ce, one Cu, and one P atom. In the tenth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the eleventh O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the twelfth O site, O is bonded in a water-like geometry to two equivalent Cu atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ce and two equivalent Cu atoms.

36 MATERIALS SCIENCE↗