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DOE OSTI2020

Materials Data on YAsSe by Materials Project

YAsSe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Se2- atoms. There are a spread of Y–As bond distances ranging from 3.07–3.20 Å. There are a spread of Y–Se bond distances ranging from 2.90–3.06 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.57–3.00 Å. Se2- is bonded in a 5-coordinate geometry to five equivalent Y3+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on YAsS by Materials Project

YSAs is Matlockite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Y3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent S2- atoms. There are a spread of Y–As bond distances ranging from 3.12–3.19 Å. There are a spread of Y–S bond distances ranging from 2.80–2.86 Å. As1- is bonded in a 8-coordinate geometry to four equivalent Y3+ and four equivalent As1- atoms. There are a spread of As–As bond distances ranging from 2.54–2.91 Å. S2- is bonded to five equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing SY5 trigonal bipyramids.

36 MATERIALS SCIENCE↗