Materials Data on Na3BiO3 by Materials Project

Abstract

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°.