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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Na2BiBSO7 by Materials Project

Na2BBiSO7 crystallizes in the monoclinic P2_1/m 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 2.21–2.79 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.31 Å) and two longer (1.44 Å) B–O bond length. Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with two equivalent BiO7 pentagonal bipyramids, corners with three equivalent SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.16–2.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent BiO7 pentagonal bipyramids and an edgeedge with one BiO7 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one B3+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one B3+, and one Bi3+ atom to form distorted edge-sharing ONa2BiB tetrahedra. In the third O2- site, O2- is bonded to two equivalent Na1+, one B3+, and one Bi3+ atom to form distorted edge-sharing ONa2BiB tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Bi3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, one Bi3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Bi2B4SO16 by Materials Project

Na4B4Bi2SO16 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.52 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.61 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. Bi5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.19 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one B3+, and one Bi5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one B3+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one B3+, and one Bi5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Bi2B4SO16 by Materials Project

Na6B4Bi2SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with eight equivalent NaO6 octahedra, edges with two equivalent BiO6 octahedra, and an edgeedge with one SO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–81°. There are a spread of Na–O bond distances ranging from 2.44–2.48 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. Bi4+ is bonded to six equivalent O2- atoms to form BiO6 octahedra that share edges with six equivalent NaO6 octahedra. All Bi–O bond lengths are 2.30 Å. S6+ is bonded to four equivalent O2- atoms to form SO4 tetrahedra that share edges with six equivalent NaO6 octahedra. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one B3+, and one Bi4+ atom.

36 MATERIALS SCIENCE↗