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DOE OSTI2020

Materials Data on NaBiO2 by Materials Project

NaBiO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Na–O bond distances ranging from 2.44–2.68 Å. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (2.15 Å) and two longer (2.38 Å) Bi–O bond lengths. O2- is bonded in a 5-coordinate geometry to three equivalent Na1+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBiO3 by Materials Project

NaBiO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with nine equivalent BiO6 octahedra, edges with three equivalent NaO6 octahedra, and a faceface with one BiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are three shorter (2.39 Å) and three longer (2.60 Å) Na–O bond lengths. Bi5+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with nine equivalent NaO6 octahedra, edges with three equivalent BiO6 octahedra, and a faceface with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are three shorter (2.14 Å) and three longer (2.18 Å) Bi–O bond lengths. O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+ and two equivalent Bi5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3BiO4 by Materials Project

Na3BiO4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Na–O bond distances ranging from 2.40–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Na–O bond distances ranging from 2.34–2.71 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Na–O bond distances ranging from 2.35–2.61 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Bi–O bond distances ranging from 2.10–2.24 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form a mixture of edge and corner-sharing ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 7–16°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Bi5+ atoms to form a mixture of distorted edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 7–12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3BiO3 by Materials Project

Na3BiO3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. Bi3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.10 Å. O2- is bonded to five equivalent Na1+ and one Bi3+ atom to form a mixture of corner and edge-sharing ONa5Bi octahedra. The corner-sharing octahedral tilt angles are 18°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3BiO4 by Materials Project

Na3BiO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are two shorter (2.37 Å) and four longer (2.41 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent BiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are four shorter (2.53 Å) and two longer (2.66 Å) Na–O bond lengths. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.07 Å) and four longer (2.26 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Bi5+ atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form ONa5Bi octahedra that share corners with six equivalent ONa5Bi octahedra and edges with twelve ONa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2BiO3 by Materials Project

Na2BiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Na–O bond distances ranging from 2.36–2.68 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Na–O bond distances ranging from 2.45–2.54 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Bi–O bond distances ranging from 2.24–2.32 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. In the second O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the third O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 5–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5BiO5 by Materials Project

Na5BiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 trigonal bipyramids that share corners with two NaO5 square pyramids, corners with three NaO5 trigonal bipyramids, edges with three equivalent BiO6 octahedra, edges with three NaO5 square pyramids, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent BiO6 octahedra, corners with three NaO5 square pyramids, corners with two NaO5 trigonal bipyramids, edges with two equivalent BiO6 octahedra, edges with two equivalent NaO5 square pyramids, and edges with three NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. In the third Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with two equivalent BiO6 octahedra, corners with three NaO5 square pyramids, corners with two NaO5 trigonal bipyramids, edges with two equivalent BiO6 octahedra, edges with two equivalent NaO5 square pyramids, and edges with three NaO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. In the fourth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two NaO5 square pyramids, corners with three NaO5 trigonal bipyramids, edges with three equivalent BiO6 octahedra, edges with three NaO5 square pyramids, and edges with two equivalent NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.34–2.45 Å. In the fifth Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.41 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO5 square pyramids, edges with four NaO5 square pyramids, and edges with six NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Bi–O bond distances ranging from 2.13–2.30 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form a mixture of edge and corner-sharing ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–21°. In the second O2- site, O2- is bonded to four Na1+ and two equivalent Bi5+ atoms to form ONa4Bi2 octahedra that share corners with six ONa4Bi2 octahedra and edges with ten ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form ONa5Bi octahedra that share corners with six ONa4Bi2 octahedra and edges with nine ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–23°. In the fourth O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form ONa5Bi octahedra that share corners with six ONa4Bi2 octahedra and edges with nine ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–24°. In the fifth O2- site, O2- is bonded to five Na1+ and one Bi5+ atom to form a mixture of edge and corner-sharing ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 0–21°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(BiO2)2 by Materials Project

Na(BiO2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.69–3.08 Å. There are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ 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 50–60°. There are a spread of Bi–O bond distances ranging from 2.29–2.42 Å. In the second Bi+3.50+ site, Bi+3.50+ 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 50–60°. There are a spread of Bi–O bond distances ranging from 2.26–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Bi+3.50+ atoms. In the second O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Bi+3.50+ atoms to form a mixture of distorted corner and edge-sharing ONa2Bi3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Na1+ and three equivalent Bi+3.50+ atoms to form a mixture of distorted corner and edge-sharing ONa2Bi3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+ and three Bi+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2BiO3 by Materials Project

Na2BiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Na–O bond distances ranging from 2.45–2.63 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are two shorter (2.40 Å) and four longer (2.61 Å) Na–O bond lengths. In the third Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are four shorter (2.50 Å) and two longer (2.51 Å) Na–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six NaO6 octahedra, edges with three equivalent BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Bi–O bond distances ranging from 2.27–2.29 Å. There are two inequivalent O sites. In the first O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the second O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Bi2O5 by Materials Project

Na4Bi2O5 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form edge-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are two shorter (2.39 Å) and two longer (2.73 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a bent 150 degrees geometry to two equivalent O2- atoms. Both Na–O bond lengths are 2.16 Å. Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to three Na1+ and one Bi3+ atom to form ONa3Bi tetrahedra that share a cornercorner with one ONa3Bi tetrahedra, a cornercorner with one ONa2Bi2 trigonal pyramid, and an edgeedge with one ONa3Bi tetrahedra. In the third O2- site, O2- is bonded to two equivalent Na1+ and two equivalent Bi3+ atoms to form distorted ONa2Bi2 trigonal pyramids that share corners with two equivalent ONa3Bi tetrahedra and corners with two equivalent ONa2Bi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2BiO3 by Materials Project

Na2BiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with five equivalent BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Na–O bond distances ranging from 2.37–2.59 Å. In the second Na site, Na is bonded to six O atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with five equivalent BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Na–O bond distances ranging from 2.36–2.44 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with ten NaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Bi–O bond distances ranging from 2.08–2.53 Å. There are three inequivalent O sites. In the first O site, O is bonded to three Na and three equivalent Bi atoms to form a mixture of edge and corner-sharing ONa3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the second O site, O is bonded to five Na and one Bi atom to form a mixture of edge and corner-sharing ONa5Bi octahedra. The corner-sharing octahedra tilt angles range from 6–12°. In the third O site, O is bonded to four Na and two equivalent Bi atoms to form a mixture of edge and corner-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗