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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Bi4Te2Br2O9 by Materials Project

Bi4Te2O9Br2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one Bi2O2Br sheet oriented in the (0, 0, 1) direction and one Te2O5 sheet oriented in the (0, 0, 1) direction. In the Bi2O2Br sheet, there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.35 Å. All Bi–Br bond lengths are 3.30 Å. In the second Bi3+ site, Bi3+ is bonded in a 10-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.36 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Bi–O bond lengths are 2.34 Å. All Bi–Br bond lengths are 3.23 Å. O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. Br1- is bonded in a 12-coordinate geometry to four Bi3+ atoms. In the Te2O5 sheet, there are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a square pyramidal geometry to five O2- atoms. There are one shorter (1.91 Å) and four longer (2.10 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Te4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4Te2Br2O9 by Materials Project

Bi4Te2O9Br2 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one Bi4Te2O9Br2 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.84 Å. In the second Bi3+ site, Bi3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Bi–O bond distances ranging from 2.39–2.83 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.32 Å. There are two shorter (3.32 Å) and two longer (3.33 Å) Bi–Br bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Br1- atoms. All Bi–O bond lengths are 2.29 Å. There are two shorter (3.26 Å) and two longer (3.27 Å) Bi–Br bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Te–O bond lengths are 2.02 Å. In the second Te4+ site, Te4+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are one shorter (1.88 Å) and four longer (2.16 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Bi3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to four Bi3+ and one Te4+ atom. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

36 MATERIALS SCIENCE↗