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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 Na11Bi5O16 by Materials Project

Na11Bi5O16 is Caswellsilverite-like structured and crystallizes in the cubic P4_232 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 two equivalent BiO6 octahedra, corners with four NaO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Na–O bond distances ranging from 2.30–2.50 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six NaO6 octahedra, edges with six NaO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are two shorter (2.40 Å) and four longer (2.43 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent BiO6 octahedra, edges with three BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Na–O bond lengths are 2.61 Å. There are six inequivalent Bi+4.20+ sites. In the first Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent 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 four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. In the second Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent 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 four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. In the third Bi+4.20+ site, Bi+4.20+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with three BiO6 octahedra, and edges with nine NaO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Bi–O bond lengths are 2.19 Å. In the fourth Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent 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 four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. In the fifth Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent 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 four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. In the sixth Bi+4.20+ site, Bi+4.20+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent 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 four shorter (2.32 Å) and two longer (2.40 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Na1+ atoms to form a mixture of edge and corner-sharing ONa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Na1+ and two Bi+4.20+ atoms to form ONa4Bi2 octahedra that share corners with six equivalent ONa4Bi2 octahedra and edges with twelve ONa6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the third O2- site, O2- is bonded to four Na1+ and two Bi+4.20+ atoms to form ONa4Bi2 octahedra that share corners with six ONa6 octahedra and edges with twelve equivalent ONa4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.

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 NaBi5O8 by Materials Project

NaBi5O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.87 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.33 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.70 Å. In the third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.82 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.50 Å. In the fifth Bi3+ site, Bi3+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.43 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Bi3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and two Bi3+ atoms to form edge-sharing ONa2Bi2 tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms.

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 Na3BiO3 by Materials Project

Na3BiO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.43 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.30 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO4 trigonal pyramid, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.87 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.58 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share a cornercorner with one NaO5 square pyramid, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 square pyramid, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.43 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with two NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 square pyramid, and edges with two NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.38 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with three NaO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, corners with three NaO4 trigonal pyramids, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.40 Å. In the ninth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with two NaO4 tetrahedra, corners with three NaO4 trigonal pyramids, edges with two equivalent NaO5 square pyramids, an edgeedge with one NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.42–2.55 Å. In the tenth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share a cornercorner with one NaO5 square pyramid, corners with two NaO4 tetrahedra, edges with three NaO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.29–2.49 Å. In the eleventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with three NaO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO5 square pyramid, and an edgeedge with one NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.25–2.39 Å. In the twelfth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with three NaO4 tetrahedra, a cornercorner with one NaO4 trigonal pyramid, an edgeedge with one NaO4 tetrahedra, edges with two equivalent NaO5 trigonal bipyramids, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.33–2.47 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.10 Å) and one longer (2.13 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.11 Å) and one longer (2.13 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.08–2.12 Å. In the fourth Bi3+ site, Bi3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.12 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded to four Na1+ and one Bi3+ atom to form ONa4Bi trigonal bipyramids that share corners with two ONa5Bi octahedra, corners with two equivalent ONa4Bi square pyramids, corners with three ONa4Bi trigonal bipyramids, and an edgeedge with one ONa4Bi trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–44°. In the fifth O2- site, O2- is bonded in a distorted pentagonal planar geometry to four Na1+ and one Bi3+ atom. In the sixth O2- site, O2- is bonded to four Na1+ and one Bi3+ atom to form distorted ONa4Bi trigonal bipyramids that share a cornercorner with one ONa4Bi trigonal bipyramid, an edgeedge with one ONa5Bi octahedra, an edgeedge with one ONa4Bi square pyramid, and edges with two ONa4Bi trigonal bipyramids. In the seventh O2- site, O2- is bonded to four Na1+ and one Bi3+ atom to form ONa4Bi trigonal bipyramids that share corners with two equivalent ONa5Bi octahedra, a cornercorner with one ONa4Bi square pyramid, corners with two equivalent ONa4Bi trigonal bipyramids, an edgeedge with one ONa5Bi octahedra, and an edgeedge with one ONa4Bi square pyramid. The corner-sharing octahedra tilt angles range from 26–65°. In the eighth O2- site, O2- is bonded to five Na1+ and one Bi3+ atom to form distorted ONa5Bi octahedra that share a cornercorner with one ONa4Bi square pyramid, a cornercorner with one ONa4Bi trigonal bipyramid, edges with two equivalent ONa5Bi octahedra, edges with two ONa4Bi square pyramids, and an edgeedge with one ONa4Bi trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Bi3+ atom. In the tenth O2- site, O2- is bonded to five Na1+ and one Bi3+ atom to form ONa5Bi octahedra that share corners with three ONa4Bi trigonal bipyramids, edges with three ONa5Bi octahedra, edges with three ONa4Bi square pyramids, and an edgeedge with one ONa4Bi trigonal bipyramid. In the eleventh O2- site, O2- is bonded to four Na1+ and one Bi3+ atom to form distorted ONa4Bi square pyramids that share a cornercorner with one ONa4Bi square pyramid, corners with three ONa4Bi trigonal bipyramids, edges with two ONa5Bi octahedra, and an edgeedge with one ONa4Bi trigonal bipyramid. In the twelfth O2- site, O2- is bonded to four Na1+ and one Bi3+ atom to form ONa4Bi square pyramids that share a cornercorner with one ONa5Bi octahedra, a cornercorner with one ONa4Bi square pyramid, edges with three ONa5Bi octahedra, and an edgeedge with one ONa4Bi trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2BiO3 by Materials Project

Na2BiO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c 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 BiO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Na–O bond distances ranging from 2.44–2.72 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 BiO6 octahedra, edges with four BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Na–O bond distances ranging from 2.40–2.72 Å. 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 BiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Na–O bond distances ranging from 2.46–2.51 Å. There are two inequivalent Bi sites. In the first Bi site, 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 12–15°. There are a spread of Bi–O bond distances ranging from 2.38–2.41 Å. In the second Bi site, 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 3–4°. There are a spread of Bi–O bond distances ranging from 2.17–2.19 Å. There are three inequivalent O sites. In the first O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O site, O is bonded to four Na and two Bi atoms to form a mixture of corner and edge-sharing ONa4Bi2 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na8Bi5O14 by Materials Project

Na8Bi5O14 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with three NaO6 octahedra, edges with three BiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–19°. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, edges with four NaO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are a spread of Na–O bond distances ranging from 2.45–2.52 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.93 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three BiO6 octahedra, edges with two BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Na–O bond distances ranging from 2.33–2.74 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with two equivalent BiO6 octahedra, edges with three BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Na–O bond distances ranging from 2.42–2.77 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with three BiO6 octahedra, edges with three BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with two BiO6 octahedra, edges with four BiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–20°. There are a spread of Na–O bond distances ranging from 2.36–2.73 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two BiO6 octahedra, corners with four NaO6 octahedra, edges with three BiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Na–O bond distances ranging from 2.43–2.74 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent BiO6 octahedra, edges with two equivalent BiO6 octahedra, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Na–O bond distances ranging from 2.46–2.67 Å. There are five inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with four NaO6 octahedra, edges with three BiO6 octahedra, and edges with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Bi–O bond distances ranging from 2.02–2.31 Å. In the second Bi4+ site, Bi4+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with four NaO6 octahedra, edges with three BiO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–21°. There are a spread of Bi–O bond distances ranging from 2.07–2.68 Å. In the third Bi4+ site, Bi4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.89 Å. In the fourth Bi4+ site, Bi4+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with three NaO6 octahedra, edges with four BiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Bi–O bond distances ranging from 2.07–2.32 Å. In the fifth Bi4+ site, Bi4+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two BiO6 octahedra, corners with three NaO6 octahedra, edges with four NaO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Bi–O bond distances ranging from 2.19–2.74 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one Bi4+ atom. In the second O2- site, O2- is bonded to four Na1+ and two Bi4+ atoms to form distorted ONa4Bi2 octahedra that share corners with four ONa5Bi octahedra, a cornercorner with one ONa3Bi2 trigonal bipyramid, edges with five OBi6 octahedra, edges with four ONa3Bi2 square pyramids, and edges with two equivalent ONa3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–19°. In the third O2- site, O2- is bonded to four Na1+ and two Bi4+ atoms to form distorted ONa4Bi2 octahedra that share corners with two ONa4Bi2 octahedra, corners with three ONa3Bi2 square pyramids, a cornercorner with one ONa3Bi2 trigonal bipyramid, edges with eight OBi6 octahedra, an edgeedge with one ONa4Bi square pyramid, and an edgeedge with one ONa3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–12°. In the fourth O2- site, O2- is bonded to four Na1+ and two Bi4+ atoms to form distorted ONa4Bi2 octahedra that share corners with four ONa5Bi octahedra, corners with two ONa3Bi2 square pyramids, a cornercorner with one ONa3Bi2 trigonal bipyramid, edges with six OBi6 octahedra, edges with three ONa2Bi3 square pyramids, and an edgeedge with one ONa3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–20°. In the fifth O2- site, O2- is bonded to four Na1+ and one Bi4+ atom to form ONa4Bi square pyramids that share corners with four OBi6 octahedra, a cornercorner with one ONa3Bi2 square pyramid, corners with three ONa3Bi2 trigonal bipyramids, edges with seven ONa5Bi octahedra, and an edgeedge with one ONa4Bi square pyramid. The corner-sharing octahedra tilt angles range from 4–11°. In the sixth O2- site, O2- is bonded to three Na1+ and two Bi4+ atoms to form ONa3Bi2 trigonal bipyramids that share corners with three ONa5Bi octahedra, corners with four ONa3Bi2 square pyramids, a cornercorner with one ONa3Bi2 trigonal bipyramid, edges with five OBi6 octahedra, an edgeedge with one ONa3Bi2 square pyramid, and an edgeedge with one ONa3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–37°. In the seventh O2- site, O2- is bonded to three Na1+ and two Bi4+ atoms to form distorted ONa3Bi2 trigonal bipyramids that share corners with five OBi6 octahedra, corners with three ONa3Bi2 square pyramids, edges with six OBi6 octahedra, and an edgeedge with one ONa3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–36°. In the eighth O2- site, O2- is bonded to six Bi4+ atoms to form distorted OBi6 octahedra that share corners with three ONa5Bi octahedra, a cornercorner with one ONa4Bi square pyramid, a cornercorner with one ONa3Bi2 trigonal bipyramid, edges with seven OBi6 octahedra, edges with three ONa3Bi2 square pyramids, and edges with two ONa3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the ninth O2- site, O2- is bonded to five Na1+ and one Bi4+ atom to form ONa5Bi octahedra that share corners with five OBi6 octahedra, a cornercorner with one ONa2Bi3 square pyramid, a cornercorner with one ONa3Bi2 trigonal bipyramid, edges with seven ONa5Bi octahedra, edges with two ONa3Bi2 square pyramids, and an edgeedge with one ONa3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–12°. In the tenth O2- site, O2- is bonded to three Na1+ and two Bi4+ atoms to form distorted ONa3Bi2 square pyramids that share corners with three ONa4Bi2 octahedra, corners with three ONa3Bi2 square pyramids, corners with two ONa3Bi2 trigonal bipyramids, edges with seven OBi6 octahedra, and an edgeedge with one ONa3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–20°. In the eleventh O2- site, O2- is bonded to five Na1+ and one Bi4+ atom to form ONa5Bi octahedra that share corners with two OBi6 octahedra, corners with two ONa2Bi3 square pyramids, a cornercorner with one ONa3Bi2 trigonal bipyramid, edges with eight ONa5Bi octahedra, edges with three ONa3Bi2 square pyramids, and an edgeedge with one ONa3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–5°. In the twelfth O2- site, O2- is bonded to two equivalent Na1+ and three Bi4+ atoms to form distorted ONa2Bi3 square pyramids that share corners with six ONa5Bi octahedra, a cornercorner with one ONa3Bi2 square pyramid, corners with two ONa3Bi2 trigonal bipyramids, edges with seven OBi6 octahedra, and an edgeedge with one ONa2Bi3 square pyramid. The corner-sharing octahedra tilt angles range from 3–91°. In the thirteenth O2- site, O2- is bonded to three Na1+ and three Bi4+ atoms to form distorted ONa3Bi3 octahedra that share corners with two ONa3Bi3 octahedra, corners with two ONa2Bi3 square pyramids, corners with two ONa3Bi2 trigonal bipyramids, edges with nine OBi6 octahedra, edges with two ONa3Bi2 square pyramids, and an edgeedge with one ONa3Bi2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–20°. In the fourteenth O2- site, O2- is bonded to four Na1+ and two Bi4+ atoms to form ONa4Bi2 octahedra that share corners with four OBi6 octahedra, corners with two ONa3Bi2 square pyramids, edges with seven OBi6 octahedra, edges with three ONa3Bi2 square pyramids, and edges with two equivalent ONa3Bi2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–19°.

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 NaBi5O8 by Materials Project

NaBi5O8 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one NaBi5O8 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.45 Å. In the second Na1+ site, Na1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–2.70 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.66 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.48 Å. In the third Bi3+ site, 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 2.11–2.59 Å. In the fourth Bi3+ site, 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 2.19–2.50 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.97 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.72 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–2.93 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.95 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.70 Å. In the tenth Bi3+ site, 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 2.17–2.57 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of distorted corner and edge-sharing ONaBi3 tetrahedra. In the tenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted edge-sharing OBi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Bi3+ atoms.

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↗
DOE OSTI2020

Materials Data on Na2(BiO2)21 by Materials Project

Na2(BiO2)21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form NaO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids and edges with six BiO6 octahedra. There are a spread of Na–O bond distances ranging from 2.53–2.76 Å. There are ten inequivalent Bi+3.90+ sites. In the first Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–52°. All Bi–O bond lengths are 2.16 Å. In the second Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, an edgeedge with one NaO8 hexagonal bipyramid, and edges with three BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Bi–O bond distances ranging from 2.14–2.17 Å. In the third Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 52°. All Bi–O bond lengths are 2.19 Å. In the fourth Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra, an edgeedge with one NaO8 hexagonal bipyramid, and edges with two equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Bi–O bond distances ranging from 2.15–2.17 Å. In the fifth Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and edges with two equivalent NaO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Bi–O bond distances ranging from 2.15–2.17 Å. In the sixth Bi+3.90+ site, Bi+3.90+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six BiO6 octahedra and edges with three BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–54°. There are four shorter (2.22 Å) and two longer (2.23 Å) Bi–O bond lengths. In the seventh Bi+3.90+ site, Bi+3.90+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with four equivalent BiO8 hexagonal bipyramids and edges with six BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.35–2.68 Å. In the eighth Bi+3.90+ site, Bi+3.90+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share an edgeedge with one NaO8 hexagonal bipyramid, edges with two BiO8 hexagonal bipyramids, and edges with six BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.77 Å. In the ninth Bi+3.90+ site, Bi+3.90+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.70 Å. In the tenth Bi+3.90+ site, Bi+3.90+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.70 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.90+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Bi+3.90+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi+3.90+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Bi+3.90+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Bi+3.90+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.90+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.90+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi+3.90+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Bi+3.90+ atoms. In the tenth O2- site, O2- is bonded to one Na1+ and three Bi+3.90+ atoms to form corner-sharing ONaBi3 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.90+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi+3.90+ atoms.

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