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DOE OSTI2020

Materials Data on Co(SeO4)2 by Materials Project

Co(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Co(SeO4)2 sheet oriented in the (1, 0, 0) direction. Co4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.96–2.19 Å. Se6+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–2.27 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co4+, one Se6+, and one O2- atom. The O–O bond length is 1.32 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH6(SeO4)2 by Materials Project

CoH6(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Co2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.09 Å) and four longer (2.13 Å) Co–O bond lengths. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.75 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.84 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Co2+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3BiSe2BrO8 by Materials Project

Cu3Bi(SeO4)2Br crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional and consists of two hydrobromic acid molecules and one Cu3Bi(SeO4)2 framework. In the Cu3Bi(SeO4)2 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.85 Å. Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Bi3+ atom to form a mixture of edge and corner-sharing OCu3Bi tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Bi3+, and one Se1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3Pb2Se2(NO7)2 by Materials Project

Cu3Pb2(SeO4)2(NO3)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of eight nitric acid molecules and two Cu3Pb2(SeO4)2 sheets oriented in the (0, 0, 1) direction. In each Cu3Pb2(SeO4)2 sheet, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.99 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.97 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.42–2.54 Å. In the second Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.47–2.54 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Pb4+ atom to form distorted corner-sharing OCu3Pb tetrahedra. In the second O2- site, O2- is bonded to three Cu2+ and one Pb4+ atom to form distorted corner-sharing OCu3Pb tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Pb4+, and one Se2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb4+, and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Pb4+, and one Se2+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb4+, and one Se2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAu(SeO4)2 by Materials Project

RbAu(SeO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.41 Å. Au5+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.03 Å. Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Au5+, and one Se5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CoH2(SeO5)2 by Materials Project

K2CoH2(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.12 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–2.13 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Se–O bond distances ranging from 1.65–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Co4+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Pd(SeO4)2 by Materials Project

Na2Pd(SeO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.83 Å. Pd4+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.04 Å. Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Pd4+, and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Pd4+, and one Se5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCu2H2(SeO5)2 by Materials Project

KCu2H2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded to six O2- atoms to form KO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are two shorter (2.75 Å) and four longer (2.83 Å) K–O bond lengths. Cu+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.78 Å) and two longer (2.18 Å) Cu–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Se–O bond distances ranging from 1.65–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cu+2.50+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CoH4(SeO5)2 by Materials Project

K2CoH4(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.28 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.14 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 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Co2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Co2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al12Ge(Se2O35)2 by Materials Project

Al12GeO36(SeO4)2(SeO3)2(O2)10 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight oxygen molecules, six trioxidane molecules, six water molecules, two Al12GeO36 clusters, four SeO3 clusters, and four SeO4 clusters. In each Al12GeO36 cluster, there are six inequivalent Al sites. In the first Al site, Al is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. In the second Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.81–2.41 Å. In the third Al site, Al is bonded to five O atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one AlO5 trigonal bipyramid and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–1.89 Å. In the fourth Al site, Al is bonded to five O atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.79–1.97 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one GeO4 tetrahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one GeO4 tetrahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.83–2.00 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.75 Å) and two longer (1.81 Å) Ge–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the second O site, O is bonded in a water-like geometry to two Al atoms. In the third O site, O is bonded in a single-bond geometry to one Al atom. In the fourth O site, O is bonded in a water-like geometry to two Al atoms. In the fifth O site, O is bonded in a water-like geometry to two Al atoms. In the sixth O site, O is bonded in a water-like geometry to two Al atoms. In the seventh O site, O is bonded in a water-like geometry to two Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to two Al and one Ge atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Al and one Ge atom. In the tenth O site, O is bonded in a single-bond geometry to one Al atom. In the eleventh O site, O is bonded in a single-bond geometry to one Al atom. In the twelfth O site, O is bonded in a single-bond geometry to one Al atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Al atom. In the fourteenth O site, O is bonded in an L-shaped geometry to two equivalent Al atoms. In the fifteenth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the sixteenth O site, O is bonded in a water-like geometry to two Al atoms. In the seventeenth O site, O is bonded in a water-like geometry to two Al atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In each SeO3 cluster, Se is bonded in a trigonal planar geometry to three O atoms. All Se–O bond lengths are 1.63 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In each SeO4 cluster, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCo2H3(SeO5)2 by Materials Project

NaCo2H3(SeO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.97 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four SeO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.20 Å. There are three 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 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Co2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two equivalent Co2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Co2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Na1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Na1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCo2H3(SeO5)2 by Materials Project

KCo2H3(SeO5)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.02 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four SeO4 tetrahedra and edges with two equivalent CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.24 Å. There are three 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 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one K1+, two equivalent Co2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two equivalent Co2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Co2+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Co2+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Co2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Co2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗