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5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CdHg4Se5 by Materials Project

Hg4CdSe5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Se2- atoms to form HgSe6 octahedra that share corners with three equivalent HgSe6 octahedra, corners with three equivalent CdSe6 octahedra, edges with three equivalent CdSe6 octahedra, and edges with nine HgSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.90 Å) and three longer (2.93 Å) Hg–Se bond lengths. In the second Hg2+ site, Hg2+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing HgSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.90 Å) and three longer (2.91 Å) Hg–Se bond lengths. Cd2+ is bonded to six equivalent Se2- atoms to form CdSe6 octahedra that share corners with six equivalent HgSe6 octahedra, edges with six equivalent HgSe6 octahedra, and edges with six equivalent CdSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Cd–Se bond lengths are 2.88 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Hg2+ and three equivalent Cd2+ atoms to form a mixture of corner and edge-sharing SeCd3Hg3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to six equivalent Hg2+ atoms to form a mixture of corner and edge-sharing SeHg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Se2- site, Se2- is bonded to six Hg2+ atoms to form a mixture of corner and edge-sharing SeHg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4HgSe5 by Materials Project

HgCd4Se5 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent HgSe4 tetrahedra and corners with six CdSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent HgSe4 tetrahedra and corners with six CdSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. There are six inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent HgSe4 tetrahedra and corners with nine CdSe4 tetrahedra. There are one shorter (2.69 Å) and three longer (2.70 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to four equivalent Se2- atoms to form corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with three equivalent HgSe4 tetrahedra and corners with nine CdSe4 tetrahedra. There are three shorter (2.69 Å) and one longer (2.70 Å) Cd–Se bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with six HgSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. All Cd–Se bond lengths are 2.69 Å. In the fifth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. In the sixth Cd2+ site, Cd2+ is bonded to four Se2- atoms to form corner-sharing CdSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Hg2+ and one Cd2+ atom to form corner-sharing SeCdHg3 tetrahedra. In the second Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the third Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the fourth Se2- site, Se2- is bonded to three equivalent Hg2+ and one Cd2+ atom to form corner-sharing SeCdHg3 tetrahedra. In the fifth Se2- site, Se2- is bonded to four Cd2+ atoms to form corner-sharing SeCd4 tetrahedra. In the sixth Se2- site, Se2- is bonded to one Hg2+ and three equivalent Cd2+ atoms to form corner-sharing SeCd3Hg tetrahedra. In the seventh Se2- site, Se2- is bonded to one Hg2+ and three equivalent Cd2+ atoms to form corner-sharing SeCd3Hg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdHgSe2 by Materials Project

HgCdSe2 is Lavarevi\'{c}ite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with six equivalent HgSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are three shorter (2.71 Å) and one longer (2.72 Å) Hg–Se bond lengths. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with six equivalent HgSe4 tetrahedra and corners with six equivalent CdSe4 tetrahedra. There are one shorter (2.69 Å) and three longer (2.70 Å) Cd–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Hg2+ and three equivalent Cd2+ atoms to form corner-sharing SeCd3Hg tetrahedra. In the second Se2- site, Se2- is bonded to three equivalent Hg2+ and one Cd2+ atom to form corner-sharing SeCdHg3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdHg4Se5 by Materials Project

Hg4CdSe5 is Chalcopyrite-like structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight HgSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Hg–Se bond lengths. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form corner-sharing HgSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent HgSe4 tetrahedra. All Cd–Se bond lengths are 2.70 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Hg2+ atoms to form corner-sharing SeHg4 tetrahedra. In the second Se2- site, Se2- is bonded to four Hg2+ atoms to form corner-sharing SeHg4 tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Hg2+ and two equivalent Cd2+ atoms to form corner-sharing SeCd2Hg2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdHgSe2 by Materials Project

HgCdSe2 is Chalcopyrite-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Hg2+ is bonded to four equivalent Se2- atoms to form HgSe4 tetrahedra that share corners with four equivalent HgSe4 tetrahedra and corners with eight equivalent CdSe4 tetrahedra. All Hg–Se bond lengths are 2.71 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent HgSe4 tetrahedra. All Cd–Se bond lengths are 2.69 Å. Se2- is bonded to two equivalent Hg2+ and two equivalent Cd2+ atoms to form corner-sharing SeCd2Hg2 tetrahedra.

36 MATERIALS SCIENCE↗