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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on AgSe5 by Materials Project

AgSe5 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of two AgSe5 ribbons oriented in the (0, 0, 1) direction. Ag2+ is bonded to four Se+0.40- atoms to form distorted corner-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.56–2.89 Å. There are five inequivalent Se+0.40- sites. In the first Se+0.40- site, Se+0.40- is bonded in a distorted L-shaped geometry to two equivalent Ag2+ and one Se+0.40- atom. The Se–Se bond length is 2.36 Å. In the second Se+0.40- site, Se+0.40- is bonded in a distorted water-like geometry to two Se+0.40- atoms. The Se–Se bond length is 2.33 Å. In the third Se+0.40- site, Se+0.40- is bonded in a distorted water-like geometry to two Se+0.40- atoms. The Se–Se bond length is 2.42 Å. In the fourth Se+0.40- site, Se+0.40- is bonded in a 1-coordinate geometry to one Ag2+ and two Se+0.40- atoms. The Se–Se bond length is 2.33 Å. In the fifth Se+0.40- site, Se+0.40- is bonded in a distorted single-bond geometry to one Ag2+ and one Se+0.40- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAgSe2 by Materials Project

AgHoSe2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with four equivalent HoSe6 octahedra, corners with three equivalent AgSe5 trigonal bipyramids, edges with four equivalent HoSe6 octahedra, and edges with six equivalent AgSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Ho–Se bond distances ranging from 2.84–2.90 Å. Ag1+ is bonded to five Se2- atoms to form AgSe5 trigonal bipyramids that share corners with three equivalent HoSe6 octahedra, corners with eight equivalent AgSe5 trigonal bipyramids, and edges with six equivalent HoSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–74°. There are a spread of Ag–Se bond distances ranging from 2.84–2.94 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ho3+ and two equivalent Ag1+ atoms to form SeHo3Ag2 trigonal bipyramids that share corners with three equivalent SeHo3Ag3 octahedra, corners with eight equivalent SeHo3Ag2 trigonal bipyramids, and edges with six equivalent SeHo3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–74°. In the second Se2- site, Se2- is bonded to three equivalent Ho3+ and three equivalent Ag1+ atoms to form SeHo3Ag3 octahedra that share corners with four equivalent SeHo3Ag3 octahedra, corners with three equivalent SeHo3Ag2 trigonal bipyramids, edges with four equivalent SeHo3Ag3 octahedra, and edges with six equivalent SeHo3Ag2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyAgSe2 by Materials Project

DyAgSe2 crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share corners with four equivalent DySe6 octahedra, corners with three equivalent AgSe5 trigonal bipyramids, edges with four equivalent DySe6 octahedra, and edges with six equivalent AgSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Dy–Se bond distances ranging from 2.85–2.90 Å. Ag1+ is bonded to five Se2- atoms to form AgSe5 trigonal bipyramids that share corners with three equivalent DySe6 octahedra, corners with eight equivalent AgSe5 trigonal bipyramids, and edges with six equivalent DySe6 octahedra. The corner-sharing octahedra tilt angles range from 0–75°. There are three shorter (2.85 Å) and two longer (2.93 Å) Ag–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Dy3+ and two equivalent Ag1+ atoms to form distorted SeDy3Ag2 trigonal bipyramids that share corners with three equivalent SeDy3Ag3 octahedra, corners with eight equivalent SeDy3Ag2 trigonal bipyramids, and edges with six equivalent SeDy3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 0–75°. In the second Se2- site, Se2- is bonded to three equivalent Dy3+ and three equivalent Ag1+ atoms to form SeDy3Ag3 octahedra that share corners with four equivalent SeDy3Ag3 octahedra, corners with three equivalent SeDy3Ag2 trigonal bipyramids, edges with four equivalent SeDy3Ag3 octahedra, and edges with six equivalent SeDy3Ag2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH12C4Se5N by Materials Project

AgSe5N(CH3)4 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four tetramethylammonium molecules and two AgSe5 ribbons oriented in the (0, 0, 1) direction. In each AgSe5 ribbon, Ag1+ is bonded to four Se2- atoms to form corner-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.62–2.79 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one Se2- atom. The Se–Se bond length is 2.38 Å. In the second Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.38 Å. In the third Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.38 Å. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Se2- atoms. The Se–Se bond length is 2.37 Å. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one Ag1+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsAgSe4 by Materials Project

CsAgSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 11-coordinate geometry to eleven Se+0.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–4.27 Å. Ag1+ is bonded to five Se+0.50- atoms to form distorted corner-sharing AgSe5 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.65–3.38 Å. There are four inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to three equivalent Cs1+, two equivalent Ag1+, and one Se+0.50- atom. The Se–Se bond length is 2.40 Å. In the second Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Ag1+, and two Se+0.50- atoms. The Se–Se bond length is 2.42 Å. In the third Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one Ag1+, and one Se+0.50- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two equivalent Cs1+, one Ag1+, and two Se+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAgSe4 by Materials Project

RbAgSe4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb1+ is bonded in a 11-coordinate geometry to eleven Se+0.50- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–4.09 Å. Ag1+ is bonded to five Se+0.50- atoms to form distorted corner-sharing AgSe5 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.65–3.35 Å. There are four inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 2-coordinate geometry to three equivalent Rb1+, two equivalent Ag1+, and one Se+0.50- atom. The Se–Se bond length is 2.40 Å. In the second Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Ag1+, and two Se+0.50- atoms. The Se–Se bond length is 2.42 Å. In the third Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to three equivalent Rb1+, one Ag1+, and one Se+0.50- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Ag1+, and two Se+0.50- atoms.

36 MATERIALS SCIENCE↗