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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba(SO4)2 by Materials Project

BaS2O8 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Ba(SO3)2 framework. In the Ba(SO3)2 framework, Ba is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.81 Å. S is bonded in a trigonal non-coplanar geometry to three O atoms. All S–O bond lengths are 1.47 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ba and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ba and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPb(SO4)2 by Materials Project

BaPb(SO4)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.08 Å. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.72–3.06 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Pb2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+, one Pb2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH2(SO4)2 by Materials Project

BaH2(SO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.29 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second 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 two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.59 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.61 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one H1+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMn5(SO4)6 by Materials Project

BaMn5(SO4)6 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent MnO6 octahedra, edges with six SO4 tetrahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Ba–O bond distances ranging from 2.79–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent MnO6 octahedra, edges with six equivalent SO4 tetrahedra, and faces with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are six shorter (2.84 Å) and six longer (3.06 Å) Ba–O bond lengths. There are four inequivalent Mn+5.20+ sites. In the first Mn+5.20+ site, Mn+5.20+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with six SO4 tetrahedra, and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.34 Å. In the second Mn+5.20+ site, Mn+5.20+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with six SO4 tetrahedra, and a faceface with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.37 Å. In the third Mn+5.20+ site, Mn+5.20+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six SO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Mn–O bond lengths are 2.25 Å. In the fourth Mn+5.20+ site, Mn+5.20+ is bonded to six equivalent O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent SO4 tetrahedra and faces with two equivalent BaO12 cuboctahedra. All Mn–O bond lengths are 2.22 Å. There are three inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five MnO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. In the second S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five MnO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with five MnO6 octahedra and an edgeedge with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 16–53°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Mn+5.20+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn+5.20+, and one S+3.33+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn+5.20+, and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Mn+5.20+ and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Mn+5.20+, and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+5.20+ and one S+3.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Mn+5.20+ and one S+3.33+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn+5.20+, and one S+3.33+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+5.20+ and one S+3.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Mn+5.20+, and one S+3.33+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+5.20+ and one S+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Mn+5.20+ and one S+3.33+ atom.

36 MATERIALS SCIENCE↗