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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe2TeSe by Materials Project

Fe2TeSe crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Fe2TeSe sheet oriented in the (0, 0, 1) direction. Fe2+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form a mixture of edge and corner-sharing FeTe2Se2 tetrahedra. Both Fe–Te bond lengths are 2.48 Å. Both Fe–Se bond lengths are 2.30 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. Se2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4Te3Se by Materials Project

(FeTe)2Fe2TeSe crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Fe2TeSe sheet oriented in the (0, 0, 1) direction and one FeTe sheet oriented in the (0, 0, 1) direction. In the Fe2TeSe sheet, Fe2+ is bonded in a 4-coordinate geometry to two equivalent Te2- and two equivalent Se2- atoms. Both Fe–Te bond lengths are 2.58 Å. Both Fe–Se bond lengths are 2.41 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. Se2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. In the FeTe sheet, Fe2+ is bonded in a 4-coordinate geometry to four Te2- atoms. All Fe–Te bond lengths are 2.60 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to four equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Te2Se by Materials Project

FeTeFe2TeSe crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of two Fe2TeSe sheets oriented in the (0, 0, 1) direction and one FeTe sheet oriented in the (0, 0, 1) direction. In each Fe2TeSe sheet, Fe2+ is bonded in a 4-coordinate geometry to two equivalent Te2- and two equivalent Se2- atoms. Both Fe–Te bond lengths are 2.57 Å. Both Fe–Se bond lengths are 2.41 Å. Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. Se2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms. In the FeTe sheet, Fe2+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are two shorter (2.57 Å) and two longer (2.58 Å) Fe–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to four equivalent Fe2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗