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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn4CdS5 by Materials Project

Mn4CdS5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent MnS6 octahedra, corners with three equivalent CdS6 octahedra, edges with three equivalent CdS6 octahedra, and edges with nine MnS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.57 Å) and three longer (2.59 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mn–S bond lengths are 2.60 Å. Cd2+ is bonded to six equivalent S2- atoms to form CdS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with six equivalent MnS6 octahedra, and edges with six equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cd–S bond lengths are 2.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and three equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SMn3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to six equivalent Mn2+ atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to six Mn2+ atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCdS2 by Materials Project

MnCdS2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six equivalent CdS4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.48 Å) Mn–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six equivalent CdS4 tetrahedra. There are three shorter (2.54 Å) and one longer (2.57 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and one Cd2+ atom to form corner-sharing SMn3Cd tetrahedra. In the second S2- site, S2- is bonded to one Mn2+ and three equivalent Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCd4S5 by Materials Project

MnCd4S5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.43–2.46 Å. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.59 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.57 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Cd–S bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.57–2.59 Å. In the fifth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.58 Å) Cd–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Mn2+ and two Cd2+ atoms to form corner-sharing SMn2Cd2 tetrahedra. In the second S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fifth S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the sixth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCd2S3 by Materials Project

MnCd2S3 is Enargite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.42–2.47 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.43–2.48 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight CdS4 tetrahedra. All Cd–S bond lengths are 2.56 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three MnS4 tetrahedra and corners with nine CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.54–2.57 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with five MnS4 tetrahedra and corners with seven CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.58 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.58 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the second S2- site, S2- is bonded to two equivalent Mn2+ and two Cd2+ atoms to form corner-sharing SMn2Cd2 tetrahedra. In the third S2- site, S2- is bonded to three Mn2+ and one Cd2+ atom to form corner-sharing SMn3Cd tetrahedra. In the fourth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fifth S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the sixth S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4CdS5 by Materials Project

Mn4CdS5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one CdS6 octahedra, corners with five equivalent MnS6 octahedra, edges with three equivalent CdS6 octahedra, and edges with nine equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mn–S bond distances ranging from 2.57–2.65 Å. Cd2+ is bonded to six S2- atoms to form CdS6 octahedra that share corners with two equivalent CdS6 octahedra, corners with four equivalent MnS6 octahedra, and edges with twelve equivalent MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.64 Å) and four longer (2.73 Å) Cd–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The S–Cd bond length is 2.73 Å. In the second S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third S2- site, S2- is bonded to four equivalent Mn2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing SMn4Cd2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth S2- site, S2- is bonded to five equivalent Mn2+ and one Cd2+ atom to form a mixture of edge and corner-sharing SMn5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of S–Mn bond distances ranging from 2.57–2.65 Å. The S–Cd bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCdS2 by Materials Project

MnCdS2 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six equivalent CdS4 tetrahedra. There are one shorter (2.40 Å) and three longer (2.47 Å) Mn–S bond lengths. Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six equivalent CdS4 tetrahedra. There are three shorter (2.55 Å) and one longer (2.57 Å) Cd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and one Cd2+ atom to form corner-sharing SMn3Cd tetrahedra. In the second S2- site, S2- is bonded to one Mn2+ and three equivalent Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCd4S5 by Materials Project

MnCd4S5 is Enargite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.42–2.47 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.46 Å) Mn–S bond lengths. There are eight inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.58 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share a cornercorner with one MnS4 tetrahedra and corners with eleven CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.58 Å. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.55–2.58 Å. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.60 Å. In the fifth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three MnS4 tetrahedra and corners with nine CdS4 tetrahedra. There are a spread of Cd–S bond distances ranging from 2.56–2.59 Å. In the sixth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.58 Å) Cd–S bond lengths. In the seventh Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with four MnS4 tetrahedra and corners with eight CdS4 tetrahedra. There are three shorter (2.58 Å) and one longer (2.59 Å) Cd–S bond lengths. In the eighth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra and corners with ten CdS4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.58 Å) Cd–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the second S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Mn2+ and two Cd2+ atoms to form corner-sharing SMn2Cd2 tetrahedra. In the fifth S2- site, S2- is bonded to two equivalent Mn2+ and two Cd2+ atoms to form corner-sharing SMn2Cd2 tetrahedra. In the sixth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the seventh S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the eighth S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the ninth S2- site, S2- is bonded to one Mn2+ and three Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra. In the tenth S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCd4S5 by Materials Project

MnCd4S5 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four S2- atoms to form MnS4 tetrahedra that share corners with six equivalent MnS4 tetrahedra and corners with six CdS4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.50 Å) Mn–S bond lengths. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine CdS4 tetrahedra. All Cd–S bond lengths are 2.57 Å. In the second Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are one shorter (2.55 Å) and three longer (2.56 Å) Cd–S bond lengths. In the third Cd2+ site, Cd2+ is bonded to four S2- atoms to form corner-sharing CdS4 tetrahedra. There are three shorter (2.55 Å) and one longer (2.56 Å) Cd–S bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to four S2- atoms to form CdS4 tetrahedra that share corners with three equivalent MnS4 tetrahedra and corners with nine CdS4 tetrahedra. There are three shorter (2.57 Å) and one longer (2.59 Å) Cd–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the second S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the third S2- site, S2- is bonded to four Cd2+ atoms to form corner-sharing SCd4 tetrahedra. In the fourth S2- site, S2- is bonded to three equivalent Mn2+ and one Cd2+ atom to form corner-sharing SMn3Cd tetrahedra. In the fifth S2- site, S2- is bonded to one Mn2+ and three equivalent Cd2+ atoms to form corner-sharing SMnCd3 tetrahedra.

36 MATERIALS SCIENCE↗