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DOE OSTI2020

Materials Data on AgBiO3 by Materials Project

AgBiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.35 Å) and three longer (2.68 Å) Ag–O bond lengths. Bi5+ is bonded to six equivalent O2- atoms to form edge-sharing BiO6 octahedra. There are three shorter (2.17 Å) and three longer (2.21 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Ag1+ and two equivalent Bi5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2BiO3 by Materials Project

Ag2BiO3 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.31 Å) Ag–O bond lengths. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.14 Å. Bi3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Bi–O bond distances ranging from 2.23–2.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag+1.50+ and two equivalent Bi3+ atoms to form a mixture of edge and corner-sharing OAg2Bi2 tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag+1.50+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2BiO3 by Materials Project

Ag2BiO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.11 Å) and one longer (2.12 Å) Ag–O bond lengths. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.25–2.33 Å. In the third Ag+1.50+ site, Ag+1.50+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.22–2.34 Å. In the fourth Ag+1.50+ site, Ag+1.50+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.92 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Bi–O bond distances ranging from 2.32–2.39 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Bi–O bond distances ranging from 2.16–2.25 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ag+1.50+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to two Ag+1.50+ and two Bi3+ atoms to form a mixture of corner and edge-sharing OAg2Bi2 tetrahedra. In the third O2- site, O2- is bonded to two Ag+1.50+ and two Bi3+ atoms to form a mixture of corner and edge-sharing OAg2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag+1.50+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded to two Ag+1.50+ and two Bi3+ atoms to form a mixture of corner and edge-sharing OAg2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded to two Ag+1.50+ and two Bi3+ atoms to form a mixture of corner and edge-sharing OAg2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiO3 by Materials Project

AgBiO3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.35 Å) and four longer (2.96 Å) Ag–O bond lengths. Bi5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.25 Å) and two longer (2.33 Å) Bi–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two equivalent Bi5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ag1+ and two equivalent Bi5+ atoms. In the third O2- site, O2- is bonded to two equivalent Ag1+ and two equivalent Bi5+ atoms to form a mixture of corner and edge-sharing OAg2Bi2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Ag1+ and two equivalent Bi5+ atoms to form a mixture of corner and edge-sharing OAg2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiO2 by Materials Project

AgBiO2 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one AgBiO2 sheet oriented in the (1, 0, 0) direction. Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.10 Å) and one longer (2.12 Å) Ag–O bond lengths. Bi3+ is bonded to five O2- atoms to form distorted edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.16–2.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Ag1+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to one Ag1+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAgBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiO2 by Materials Project

AgBiO2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.10 Å) Ag–O bond lengths. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.80 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ag1+ and three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to one Ag1+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAgBi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiO2 by Materials Project

AgBiO2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.09 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.08 Å. Bi3+ is bonded to six O2- atoms to form distorted edge-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.20–2.90 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ag1+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAgBi3 tetrahedra. In the second O2- site, O2- is bonded to one Ag1+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAgBi3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBiO2 by Materials Project

AgBiO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.09 Å. Bi3+ is bonded to six equivalent O2- atoms to form edge-sharing BiO6 octahedra. All Bi–O bond lengths are 2.41 Å. O2- is bonded to one Ag1+ and three equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing OAgBi3 tetrahedra.

36 MATERIALS SCIENCE↗