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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TiZn(BiO3)2 by Materials Project

TiZn(BiO3)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one TiZn(BiO3)2 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.71 Å) and four longer (1.99 Å) Ti–O bond length. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.97 Å) and four longer (2.08 Å) Zn–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Bi–O bond lengths are 2.24 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.75 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti4+ atom. In the second O2- site, O2- is bonded to two equivalent Zn2+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OZn2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZn(BiO3)2 by Materials Project

TiZn(BiO3)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.79 Å) and four longer (1.95 Å) Ti–O bond length. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.91 Å) and four longer (2.12 Å) Zn–O bond lengths. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.89 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+, one Zn2+, and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OTiZnBi2 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiZn(BiO3)2 by Materials Project

TiZn(BiO3)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There is one shorter (1.79 Å) and four longer (1.96 Å) Ti–O bond length. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (1.90 Å) and four longer (2.10 Å) Zn–O bond lengths. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–2.90 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Zn2+ and four equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms. In the third O2- site, O2- is bonded to one Ti4+, one Zn2+, and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OTiZnBi2 tetrahedra.

36 MATERIALS SCIENCE↗