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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BiTeIO3 by Materials Project

BiTeO3I crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BiTeO3I sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded in a 5-coordinate geometry to five O2- and one I1- atom. There are a spread of Bi–O bond distances ranging from 2.31–2.66 Å. The Bi–I bond length is 3.10 Å. Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.67 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and two equivalent Te4+ atoms. I1- is bonded in a 1-coordinate geometry to one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiTeIO3 by Materials Project

BiTeO3I crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiOI sheet oriented in the (0, 0, 1) direction and two BiTe2O5I sheets oriented in the (0, 0, 1) direction. In the BiOI sheet, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.35 Å. All Bi–I bond lengths are 3.39 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms. In each BiTe2O5I sheet, Bi3+ is bonded to twelve O2- atoms to form distorted BiO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with four equivalent TeO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.56–2.83 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to five O2- atoms to form distorted TeO5 square pyramids that share corners with four equivalent TeO5 square pyramids and faces with four equivalent BiO12 cuboctahedra. There are one shorter (2.00 Å) and four longer (2.04 Å) Te–O bond lengths. In the second Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Te–O bond lengths are 2.18 Å. All Te–I bond lengths are 3.47 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to four equivalent Bi3+ and one Te4+ atom. In the second O2- site, O2- is bonded to two equivalent Bi3+, two equivalent Te4+, and two equivalent I1- atoms to form a mixture of distorted edge, face, and corner-sharing OBi2Te2I2 tetrahedra. Both O–I bond lengths are 3.53 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and two equivalent Te4+ atoms. I1- is bonded in a 8-coordinate geometry to four equivalent Te4+ and four equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi10Te2I4O17 by Materials Project

Bi10Te2O17I4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.43–2.76 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are two shorter (2.24 Å) and two longer (2.33 Å) Bi–O bond lengths. All Bi–I bond lengths are 3.56 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.29 Å. All Bi–I bond lengths are 3.64 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.28 Å. All Bi–I bond lengths are 3.65 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are two shorter (2.24 Å) and two longer (2.33 Å) Bi–O bond lengths. All Bi–I bond lengths are 3.55 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are two shorter (2.21 Å) and two longer (2.42 Å) Bi–O bond lengths. All Bi–I bond lengths are 3.65 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- and four equivalent I1- atoms. There are two shorter (2.21 Å) and two longer (2.43 Å) Bi–O bond lengths. All Bi–I bond lengths are 3.64 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. All Te–O bond lengths are 2.04 Å. In the second Te4+ site, Te4+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are one shorter (1.89 Å) and four longer (2.15 Å) Te–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Bi3+ and one Te4+ atom to form distorted OBi3Te tetrahedra that share corners with eight OBi3Te tetrahedra and edges with three OBi4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Bi3+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OBi3Te tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Bi3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with eight OBi3Te tetrahedra and edges with four OBi4 tetrahedra. In the seventh O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with eight OBi3Te tetrahedra and edges with four OBi4 tetrahedra. In the eighth O2- site, O2- is bonded to four Bi3+ atoms to form OBi4 tetrahedra that share corners with six OBi3Te tetrahedra and edges with five OBi4 tetrahedra. In the ninth O2- site, O2- is bonded in a single-bond geometry to four equivalent Bi3+ and one Te4+ atom. I1- is bonded in a 6-coordinate geometry to six Bi3+ atoms.

36 MATERIALS SCIENCE↗