Materials Data on Na3BiH8O7 by Materials Project
Na3BiH8O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three H1+ and six O2- atoms. There are a spread of Na–H bond distances ranging from 2.47–2.61 Å. There are a spread of Na–O bond distances ranging from 2.32–2.53 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two H1+ and six O2- atoms. There are one shorter (2.41 Å) and one longer (2.52 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share an edgeedge with one NaO6 octahedra and edges with three equivalent BiO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.41–2.53 Å. Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share edges with three equivalent NaO6 octahedra and an edgeedge with one BiO5 square pyramid. There are a spread of Bi–O bond distances ranging from 2.11–2.43 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two Na1+ and one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Bi3+, and one H1+ atom. In the fifth O2- site, O2- is bonded to three Na1+ and two equivalent Bi3+ atoms to form distorted edge-sharing ONa3Bi2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a single-bond geometry to four Na1+, one Bi3+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Na1+, one Bi3+, and one H1+ atom.