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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AgAsSe2 by Materials Project

AgAsSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with six equivalent AsSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent AsSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ag–Se bond lengths are 2.85 Å. As3+ is bonded to six equivalent Se2- atoms to form AsSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent AsSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All As–Se bond lengths are 2.75 Å. Se2- is bonded to three equivalent Ag1+ and three equivalent As3+ atoms to form a mixture of edge and corner-sharing SeAg3As3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3AsSe3 by Materials Project

Ag3AsSe3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ag1+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.58–2.85 Å. As3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Se2- atoms. All As–Se bond lengths are 2.46 Å. Se2- is bonded in a 4-coordinate geometry to three equivalent Ag1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag3AsSe3 by Materials Project

Ag3AsSe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–3.26 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.68–3.17 Å. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form a mixture of distorted edge and corner-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.69–2.85 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are two shorter (2.72 Å) and two longer (2.99 Å) Ag–Se bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.64–2.76 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) As–Se bond lengths. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.45 Å) and one longer (2.47 Å) As–Se bond lengths. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.44 Å) and one longer (2.47 Å) As–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one As3+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ag1+ and one As3+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to five Ag1+ and one As3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ag1+ and one As3+ atom. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to six Ag1+ and one As3+ atom. In the sixth Se2- site, Se2- is bonded to three Ag1+ and one As3+ atom to form distorted corner-sharing SeAg3As trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgAsSe by Materials Project

AsSeAg crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ag3+ is bonded to one As1- and three equivalent Se2- atoms to form AgAsSe3 tetrahedra that share a cornercorner with one SeAg3As tetrahedra, corners with five equivalent AsAgAs2Se tetrahedra, and corners with six equivalent AgAsSe3 tetrahedra. The Ag–As bond length is 2.61 Å. All Ag–Se bond lengths are 2.67 Å. As1- is bonded to one Ag3+, two equivalent As1-, and one Se2- atom to form distorted AsAgAs2Se tetrahedra that share corners with two equivalent AsAgAs2Se tetrahedra, corners with five equivalent AgAsSe3 tetrahedra, and corners with five equivalent SeAg3As tetrahedra. Both As–As bond lengths are 2.60 Å. The As–Se bond length is 2.40 Å. Se2- is bonded to three equivalent Ag3+ and one As1- atom to form SeAg3As tetrahedra that share a cornercorner with one AgAsSe3 tetrahedra, corners with five equivalent AsAgAs2Se tetrahedra, and corners with six equivalent SeAg3As tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag(AsSe2)3 by Materials Project

Ag(AsSe2)2As(Se)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two arsenic molecules; four selenium molecules; and one Ag(AsSe2)2 sheet oriented in the (0, 0, 1) direction. In the Ag(AsSe2)2 sheet, Ag1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.68 Å. As+3.67+ is bonded in a linear geometry to two equivalent Se2- atoms. Both As–Se bond lengths are 2.39 Å. Se2- is bonded in a distorted linear geometry to one Ag1+, one As+3.67+, and one Se2- atom. The Se–Se bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag7AsSe6 by Materials Project

Ag7AsSe6 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 trigonal pyramids that share corners with two equivalent AsSe4 tetrahedra and corners with six equivalent AgSe4 trigonal pyramids. There are a spread of Ag–Se bond distances ranging from 2.65–2.95 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.63–3.23 Å. In the third Ag1+ site, Ag1+ is bonded in a linear geometry to two Se2- atoms. There are one shorter (2.54 Å) and one longer (2.58 Å) Ag–Se bond lengths. As5+ is bonded to four Se2- atoms to form AsSe4 tetrahedra that share corners with six equivalent AgSe4 trigonal pyramids. There are three shorter (2.38 Å) and one longer (2.39 Å) As–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and one As5+ atom to form corner-sharing SeAg3As trigonal pyramids. In the second Se2- site, Se2- is bonded to three Ag1+ and one As5+ atom to form distorted corner-sharing SeAg3As trigonal pyramids. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to seven Ag1+ atoms. In the fourth Se2- site, Se2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms.

36 MATERIALS SCIENCE↗