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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 RbAg2(AsSe2)3 by Materials Project

RbAg2(AsSe2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.60–4.01 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 7-coordinate geometry to one Ag1+ and six Se2- atoms. The Ag–Ag bond length is 2.98 Å. There are a spread of Ag–Se bond distances ranging from 2.60–3.69 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 2.61–3.40 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.39–2.48 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–2.47 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–2.48 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ag1+, and two As3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two Ag1+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ag1+, and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Rb1+, one Ag1+, and two As3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+, three Ag1+, and one As3+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Rb1+, two Ag1+, and one As3+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K2Ag(AsSe2)3 by Materials Project

K2Ag(AsSe2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.44–3.60 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.45–3.99 Å. Ag1+ is bonded to four Se2- atoms to form distorted edge-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.66–2.84 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.41 Å) and two longer (2.46 Å) As–Se bond lengths. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.51 Å. In the third As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.36–2.50 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+ and two As3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one As3+ atom. In the third Se2- site, Se2- is bonded to three K1+ and two As3+ atoms to form distorted SeK3As2 square pyramids that share corners with two equivalent SeK3As2 square pyramids, a cornercorner with one SeK2As2 trigonal pyramid, and an edgeedge with one SeK2As2 trigonal pyramid. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Ag1+, and one As3+ atom. In the fifth Se2- site, Se2- is bonded to two equivalent K1+ and two As3+ atoms to form distorted SeK2As2 trigonal pyramids that share a cornercorner with one SeK3As2 square pyramid, corners with two equivalent SeK2As2 trigonal pyramids, and an edgeedge with one SeK3As2 square pyramid. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three K1+, two equivalent Ag1+, and one As3+ atom.

36 MATERIALS SCIENCE↗