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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on U2Cr30P19 by Materials Project

U2Cr30P19 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to six equivalent Cr and six equivalent P atoms to form distorted UCr6P6 cuboctahedra that share edges with six equivalent CrU2P4 tetrahedra and faces with two equivalent UCr6P6 cuboctahedra. All U–Cr bond lengths are 2.97 Å. All U–P bond lengths are 2.83 Å. In the second U site, U is bonded to six equivalent Cr and six equivalent P atoms to form distorted UCr6P6 cuboctahedra that share edges with six equivalent CrU2P4 tetrahedra and faces with two equivalent UCr6P6 cuboctahedra. All U–Cr bond lengths are 2.98 Å. All U–P bond lengths are 2.83 Å. There are ten inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent U and four P atoms to form distorted CrU2P4 tetrahedra that share corners with four equivalent CrU2P4 tetrahedra, edges with two equivalent UCr6P6 cuboctahedra, edges with two equivalent CrU2P4 tetrahedra, and faces with two equivalent CrU2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.30–2.35 Å. In the second Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.37–2.42 Å. In the third Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.36–2.41 Å. In the fourth Cr site, Cr is bonded to four P atoms to form distorted corner-sharing CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.28–2.34 Å. In the fifth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.47–2.50 Å. In the sixth Cr site, Cr is bonded to two equivalent U and four P atoms to form distorted CrU2P4 tetrahedra that share corners with four equivalent CrU2P4 tetrahedra, edges with two equivalent UCr6P6 cuboctahedra, edges with two equivalent CrU2P4 tetrahedra, and faces with two equivalent CrU2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.30–2.35 Å. In the seventh Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.37–2.43 Å. In the eighth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.38–2.42 Å. In the ninth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.34–2.39 Å. In the tenth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.39 Å) and one longer (2.46 Å) Cr–P bond lengths. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the third P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the fourth P site, P is bonded in a 8-coordinate geometry to two equivalent U and six Cr atoms. In the fifth P site, P is bonded in a 8-coordinate geometry to two equivalent U and six Cr atoms. In the sixth P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the seventh P site, P is bonded in a 8-coordinate geometry to eight Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Cr3P2)2 by Materials Project

U(Cr3P2)2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. U is bonded to six equivalent Cr and six equivalent P atoms to form distorted UCr6P6 cuboctahedra that share edges with six equivalent CrU2P4 tetrahedra and faces with two equivalent UCr6P6 cuboctahedra. All U–Cr bond lengths are 2.95 Å. All U–P bond lengths are 2.83 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent U and four P atoms to form distorted CrU2P4 tetrahedra that share corners with eight equivalent CrU2P4 tetrahedra, edges with two equivalent UCr6P6 cuboctahedra, edges with four equivalent CrU2P4 tetrahedra, and faces with two equivalent CrU2P4 tetrahedra. There are two shorter (2.33 Å) and two longer (2.37 Å) Cr–P bond lengths. In the second Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.37 Å) and one longer (2.48 Å) Cr–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to two equivalent U and six Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCr5P3 by Materials Project

UCr5P3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to two equivalent Cr and six P atoms. Both U–Cr bond lengths are 2.91 Å. There are four shorter (2.82 Å) and two longer (2.90 Å) U–P bond lengths. There are five inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.44–2.53 Å. In the second Cr site, Cr is bonded to four P atoms to form a mixture of distorted edge and corner-sharing CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.36–2.41 Å. In the third Cr site, Cr is bonded to four P atoms to form distorted CrP4 tetrahedra that share corners with ten CrP4 tetrahedra and edges with three CrU2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.31–2.40 Å. In the fourth Cr site, Cr is bonded to two equivalent U and four P atoms to form a mixture of distorted edge and corner-sharing CrU2P4 tetrahedra. All Cr–P bond lengths are 2.32 Å. In the fifth Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.32–2.48 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Cr atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Cr atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Cr3P2)2 by Materials Project

U(Cr3P2)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. U is bonded to six Cr and six P atoms to form distorted UCr6P6 cuboctahedra that share corners with four equivalent CrU2P4 tetrahedra, edges with eight CrU2P4 tetrahedra, and faces with two equivalent UCr6P6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.01 Å) U–Cr bond lengths. There are four shorter (2.84 Å) and two longer (2.87 Å) U–P bond lengths. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent U and four P atoms to form distorted CrU2P4 tetrahedra that share corners with two equivalent UCr6P6 cuboctahedra, corners with ten CrU2P4 tetrahedra, edges with three equivalent UCr6P6 cuboctahedra, edges with five equivalent CrU2P4 tetrahedra, and faces with two CrU2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.33–2.35 Å. In the second Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.39–2.41 Å. In the third Cr site, Cr is bonded to two equivalent U and four P atoms to form distorted CrU2P4 tetrahedra that share corners with four equivalent CrU2P4 tetrahedra, edges with two equivalent UCr6P6 cuboctahedra, edges with two equivalent CrU2P4 tetrahedra, and faces with two equivalent CrU2P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.35 Å) Cr–P bond lengths. In the fourth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.39 Å) and one longer (2.48 Å) Cr–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to two equivalent U and six Cr atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Cr atoms.

36 MATERIALS SCIENCE↗