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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CrP4(CO)2 by Materials Project

CrP4(CO)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CrP4(CO)2 clusters. Cr2+ is bonded in a distorted L-shaped geometry to two equivalent C1- and four P1+ atoms. Both Cr–C bond lengths are 1.95 Å. There are two shorter (2.21 Å) and two longer (2.24 Å) Cr–P bond lengths. C1- is bonded in a linear geometry to one Cr2+ and one O2- atom. The C–O bond length is 1.16 Å. There are two inequivalent P1+ sites. In the first P1+ site, P1+ is bonded in a single-bond geometry to one Cr2+ atom. In the second P1+ site, P1+ is bonded in a single-bond geometry to one Cr2+ atom. O2- is bonded in a single-bond geometry to one C1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrP4 by Materials Project

CrP4 is Sylvanite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cr4+ is bonded to six P1- atoms to form edge-sharing CrP6 octahedra. There are a spread of Cr–P bond distances ranging from 2.28–2.37 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded in a distorted rectangular see-saw-like geometry to one Cr4+ and three P1- atoms. There are two shorter (2.22 Å) and one longer (2.24 Å) P–P bond lengths. In the second P1- site, P1- is bonded in a 4-coordinate geometry to two equivalent Cr4+ and two P1- atoms. The P–P bond length is 2.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2P by Materials Project

Cr2P crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are six inequivalent Cr sites. In the first Cr site, Cr is bonded to four P atoms to form distorted CrP4 tetrahedra that share corners with two equivalent CrP5 square pyramids, corners with ten CrP4 tetrahedra, edges with two equivalent CrP5 square pyramids, and edges with two equivalent CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.24–2.29 Å. In the second Cr site, Cr is bonded to four P atoms to form distorted CrP4 tetrahedra that share corners with two equivalent CrP5 square pyramids, corners with ten CrP4 tetrahedra, edges with two equivalent CrP5 square pyramids, and edges with two CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.29–2.42 Å. In the third Cr site, Cr is bonded to five P atoms to form distorted CrP5 square pyramids that share corners with five equivalent CrP5 square pyramids, corners with six CrP4 tetrahedra, and edges with six CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.37–2.51 Å. In the fourth Cr site, Cr is bonded in a 3-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.36–2.73 Å. In the fifth Cr site, Cr is bonded in a distorted square co-planar geometry to four equivalent P atoms. All Cr–P bond lengths are 2.47 Å. In the sixth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are one shorter (2.20 Å) and four longer (2.39 Å) Cr–P bond lengths. There are three 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 9-coordinate geometry to nine Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr24P11C by Materials Project

Cr24CP11 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are fourteen inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.47 Å) and one longer (2.48 Å) Cr–P bond lengths. 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 2.47–2.50 Å. In the third Cr site, Cr is bonded in a 5-coordinate geometry to one C and four equivalent P atoms. The Cr–C bond length is 2.42 Å. All Cr–P bond lengths are 2.46 Å. In the fourth 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 2.47–2.51 Å. In the fifth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are two shorter (2.47 Å) and three longer (2.48 Å) Cr–P bond lengths. In the sixth 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 2.45–2.54 Å. In the seventh Cr site, Cr is bonded in a 5-coordinate geometry to one C and four P atoms. The Cr–C bond length is 2.29 Å. There are two shorter (2.48 Å) and two longer (2.53 Å) Cr–P bond lengths. In the eighth Cr site, Cr is bonded to four P atoms to form a mixture of distorted corner and edge-sharing CrP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.35 Å) Cr–P bond lengths. In the ninth Cr site, Cr is bonded to four P atoms to form a mixture of distorted corner and edge-sharing CrP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.33 Å) Cr–P bond lengths. In the tenth Cr site, Cr is bonded in a 4-coordinate geometry to two equivalent C and two equivalent P atoms. Both Cr–C bond lengths are 2.14 Å. Both Cr–P bond lengths are 2.39 Å. In the eleventh Cr site, Cr is bonded to four P atoms to form a mixture of distorted corner and edge-sharing CrP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.33 Å) Cr–P bond lengths. In the twelfth Cr site, Cr is bonded to four P atoms to form a mixture of distorted corner and edge-sharing CrP4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.34 Å) Cr–P bond lengths. In the thirteenth Cr site, Cr is bonded in a 4-coordinate geometry to two equivalent C and two P atoms. Both Cr–C bond lengths are 2.15 Å. There are one shorter (2.42 Å) and one longer (2.43 Å) Cr–P bond lengths. In the fourteenth Cr site, Cr is bonded to four P atoms to form a mixture of distorted corner and edge-sharing CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.27–2.32 Å. C is bonded in a 9-coordinate geometry to nine Cr atoms. There are six 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 9-coordinate geometry to nine Cr atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to nine 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 CrGaP2 by Materials Project

CrGaP2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Cr3+ is bonded to four equivalent P3- atoms to form CrP4 tetrahedra that share corners with four equivalent CrP4 tetrahedra and corners with eight equivalent GaP4 tetrahedra. All Cr–P bond lengths are 2.34 Å. Ga3+ is bonded to four equivalent P3- atoms to form GaP4 tetrahedra that share corners with four equivalent GaP4 tetrahedra and corners with eight equivalent CrP4 tetrahedra. All Ga–P bond lengths are 2.39 Å. P3- is bonded to two equivalent Cr3+ and two equivalent Ga3+ atoms to form corner-sharing PCr2Ga2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCr5P3 by Materials Project

ZrCr5P3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to six P atoms. There are a spread of Zr–P bond distances ranging from 2.74–2.82 Å. 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 2.43–2.50 Å. In the second Cr site, Cr is bonded to four P atoms to form a mixture of distorted corner and edge-sharing CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.31–2.35 Å. In the third Cr site, Cr is bonded to four P atoms to form a mixture of corner and edge-sharing CrP4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Cr–P bond lengths. In the fourth 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 2.32–2.39 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 2.36–2.43 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Zr and seven Cr atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Zr and seven Cr atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Zr and seven Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrGa3P4 by Materials Project

CrGa3P4 is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional. Cr3+ is bonded to four equivalent P3- atoms to form CrP4 tetrahedra that share corners with twelve equivalent GaP4 tetrahedra. All Cr–P bond lengths are 2.34 Å. Ga3+ is bonded to four equivalent P3- atoms to form GaP4 tetrahedra that share corners with four equivalent CrP4 tetrahedra and corners with eight equivalent GaP4 tetrahedra. All Ga–P bond lengths are 2.39 Å. P3- is bonded to one Cr3+ and three equivalent Ga3+ atoms to form corner-sharing PCrGa3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCrP by Materials Project

NbCrP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb is bonded in a 5-coordinate geometry to five equivalent P atoms. There are four shorter (2.61 Å) and one longer (2.71 Å) Nb–P bond lengths. Cr is bonded to four equivalent 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 2.33–2.42 Å. P is bonded in a 9-coordinate geometry to five equivalent Nb and four equivalent Cr atoms.

36 MATERIALS SCIENCE↗
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↗