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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Bi(SO4)2 by Materials Project

Bi(SO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.38 Å. There are two inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of S–O bond distances ranging from 1.44–1.52 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of S–O bond distances ranging from 1.44–1.52 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Bi and one S atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Bi and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Bi and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Bi and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Bi and one S atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Bi and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlBi(SO4)2 by Materials Project

TlBi(SO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fourteen O2- atoms. There are a spread of Tl–O bond distances ranging from 3.14–3.58 Å. In the second Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fourteen O2- atoms. There are a spread of Tl–O bond distances ranging from 3.16–3.50 Å. In the third Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to fourteen O2- atoms. There are a spread of Tl–O bond distances ranging from 3.09–3.50 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Tl–O bond distances ranging from 3.14–3.41 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share corners with four SO4 tetrahedra and edges with two SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.47–2.51 Å. In the second Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share corners with four SO4 tetrahedra and edges with two SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.44–2.60 Å. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BiO8 hexagonal bipyramids and an edgeedge with one BiO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two BiO8 hexagonal bipyramids and an edgeedge with one BiO8 hexagonal bipyramid. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BiO8 hexagonal bipyramids and an edgeedge with one BiO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two BiO8 hexagonal bipyramids and an edgeedge with one BiO8 hexagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Tl1+, one Bi3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Tl1+, one Bi3+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(SO4)3 by Materials Project

Bi2(SO4)3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.24–2.53 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.41 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–47°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(SO4)3 by Materials Project

Bi2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.37 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.30–2.40 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. All S–O bond lengths are 1.49 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There is one shorter (1.48 Å) and three longer (1.49 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–44°. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(SO4)3 by Materials Project

Bi2(SO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra and an edgeedge with one BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.26–2.54 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of S–O bond distances ranging from 1.43–1.56 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–33°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Bi3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoBi6(SO8)2 by Materials Project

CoBi6(SO8)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.94–2.45 Å. There are three inequivalent Bi4+ sites. In the first Bi4+ site, Bi4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.30 Å. In the second Bi4+ site, Bi4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.52 Å. In the third Bi4+ site, Bi4+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.17–3.00 Å. S2+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi4+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded to four Bi4+ atoms to form edge-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Co4+, one Bi4+, and one S2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Bi4+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Co4+ and two Bi4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to four Bi4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiBi2(SO4)3 by Materials Project

LiBi2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.08 Å. There are two inequivalent Bi+2.50+ sites. In the first Bi+2.50+ site, Bi+2.50+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.33–2.47 Å. In the second Bi+2.50+ site, Bi+2.50+ 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 2.34–2.58 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BiO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–58°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BiO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent BiO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–45°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi+2.50+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi+2.50+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+2.50+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi+2.50+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi+2.50+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Bi+2.50+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Bi+2.50+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi+2.50+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi+2.50+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi+2.50+, and one S6+ atom.

36 MATERIALS SCIENCE↗