Materials Data on Ce5Cu19P12 by Materials Project

Abstract

Ce5Cu19P12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, edges with nine CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.89–2.93 Å. In the second Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with twelve CuP4 tetrahedra, edges with nine CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.89–2.93 Å. In the third Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with four CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, edges with eight CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.94–3.01 Å. In the fourth Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with four CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, edges with eight CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.94–3.00 Å. In the fifth Ce3+ site, Ce3+ is bonded to six P3- atoms to form distorted CeP6 pentagonal pyramids that share corners with four CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, edges with eight CuP4 tetrahedra, and faces with two equivalent CeP6 pentagonal pyramids. There are a spread of Ce–P bond distances ranging from 2.93–3.01 Å. There are nineteen inequivalent Cu+1.11+ sites. In the first Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.47 Å. In the second Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.46 Å. In the third Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.46 Å. In the fourth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.46 Å. In the fifth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.47 Å. In the sixth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with two equivalent CeP6 pentagonal pyramids, corners with twelve CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with three CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.47 Å. In the seventh Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.35–2.49 Å. In the eighth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.50 Å. In the ninth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.49 Å. In the tenth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.49 Å. In the eleventh Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.49 Å. In the twelfth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with four CeP6 pentagonal pyramids, corners with eight CuP4 tetrahedra, edges with three CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.35–2.49 Å. In the thirteenth Cu+1.11+ site, Cu+1.11+ is bonded in a trigonal planar geometry to three P3- atoms. All Cu–P bond lengths are 2.21 Å. In the fourteenth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with eight CeP6 pentagonal pyramids, corners with six CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.42 Å. In the fifteenth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with eight CeP6 pentagonal pyramids, corners with six CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.42 Å. In the sixteenth Cu+1.11+ site, Cu+1.11+ is bonded to four P3- atoms to form CuP4 tetrahedra that share corners with eight CeP6 pentagonal pyramids, corners with six CuP4 tetrahedra, edges with two CeP6 pentagonal pyramids, and edges with four CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.42 Å. In the seventeenth Cu+1.11+ site, Cu+1.11+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Cu–P bond distances ranging from 2.33–2.59 Å. In the eighteenth Cu+1.11+ site, Cu+1.11+ is bonded in a 3-coordinate geometry to three P3- atoms. There are a spread of Cu–P bond distances ranging from 2.33–2.59 Å. In the nineteenth Cu+1.11+ site, Cu+1.11+ is bonded in a distorted trigonal non-coplanar geometry to three P3- atoms. There are one shorter (2.33 Å) and two longer (2.58 Å) Cu–P bond lengths. There are twelve inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to four Ce3+ and five Cu+1.11+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four Ce3+ and five Cu+1.11+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to four Ce3+ and five Cu+1.11+ atoms. In the fourth P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the fifth P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the sixth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the seventh P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the eighth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the ninth P3- site, P3- is bonded in a 8-coordinate geometry to two equivalent Ce3+ and six Cu+1.11+ atoms. In the tenth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Cu+1.11+ atoms. In the eleventh P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Cu+1.11+ atoms. In the twelfth P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Ce3+ and seven Cu+1.11+ atoms.