Materials Data on Na8Bi5O14 by Materials Project

Abstract

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°.