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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on Fe4Te3Se by Materials Project

Fe4Te3Se crystallizes in the orthorhombic Amm2 space group. The structure is two-dimensional and consists of two Fe4Te3Se sheets oriented in the (0, 1, 0) direction. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to two equivalent Te2- and two equivalent Se2- atoms. Both Fe–Te bond lengths are 2.59 Å. Both Fe–Se bond lengths are 2.42 Å. In the second Fe2+ site, 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. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three Te2- and one Se2- atom. All Fe–Te bond lengths are 2.58 Å. The Fe–Se bond length is 2.41 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Fe2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Fe2+ atoms. Se2- is bonded in a 4-coordinate geometry to four Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Fe4Te3Se by Materials Project

Fe4Te3Se crystallizes in the tetragonal I4mm space group. The structure is two-dimensional and consists of two Fe4Te3Se sheets oriented in the (0, 0, 1) direction. Fe2+ is bonded in a 4-coordinate geometry to three Te2- and one Se2- atom. All Fe–Te bond lengths are 2.59 Å. The Fe–Se bond length is 2.42 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. 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

Fe4Te3Se crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Fe4Te3Se sheet oriented in the (0, 1, 0) direction. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to two equivalent Te2- and two equivalent Se2- atoms. Both Fe–Te bond lengths are 2.59 Å. Both Fe–Se bond lengths are 2.43 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four Te2- atoms. All Fe–Te bond lengths are 2.58 Å. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to three Te2- and one Se2- atom. All Fe–Te bond lengths are 2.59 Å. The Fe–Se bond length is 2.41 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Fe2+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four Fe2+ atoms. Se2- is bonded in a 4-coordinate geometry to four 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↗