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DOE OSTI2020

Materials Data on LiMgAl3(SeO4)6 by Materials Project

LiMgAl3(SeO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.51 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.14 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–1.97 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.96 Å. There are twelve inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Se–O bond distances ranging from 1.65–1.67 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Se–O bond distances ranging from 1.64–1.68 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. In the fourth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Se–O bond distances ranging from 1.64–1.69 Å. In the fifth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the sixth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–50°. There are a spread of Se–O bond distances ranging from 1.65–1.68 Å. In the seventh Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. In the eighth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two MgO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the ninth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two MgO6 octahedra and corners with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the tenth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–46°. There are a spread of Se–O bond distances ranging from 1.64–1.69 Å. In the eleventh Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Se–O bond distances ranging from 1.65–1.68 Å. In the twelfth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Al3+, and one Se6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one Se6+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one Se6+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the thirty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Se6+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Se6+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mg2+, and one Se6+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3H5(SeO4)4 by Materials Project

Na3H5(SeO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SeO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Na–O bond distances ranging from 2.41–2.48 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SeO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Na–O bond distances ranging from 2.40–2.54 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra and corners with six SeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–74°. There are a spread of Na–O bond distances ranging from 2.42–2.64 Å. There are five 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 (1.71 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.55 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.44 Å) H–O bond length. There are four inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–58°. There is two shorter (1.64 Å) and two longer (1.73 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–54°. There are a spread of Se–O bond distances ranging from 1.65–1.75 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. In the fourth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Se–O bond distances ranging from 1.65–1.75 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one H1+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2(SeO4)3 by Materials Project

Sc2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.14 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There is three shorter (1.66 Å) and one longer (1.67 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 30–43°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2(SeO4)3 by Materials Project

Yb2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.28–2.33 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form YbO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Yb–O bond distances ranging from 2.27–2.34 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 26–44°. There is one shorter (1.66 Å) and three longer (1.67 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–41°. All Se–O bond lengths are 1.67 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four YbO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Yb3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Yb3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2(SeO4)3 by Materials Project

Sb2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.23–2.35 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.21–2.32 Å. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–47°. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. In the second Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–47°. There is three shorter (1.68 Å) and one longer (1.69 Å) Se–O bond length. In the third Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb5+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Se+4.67+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one Se+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2(SeO4)3 by Materials Project

In2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.19 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.22 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four InO6 octahedra. The corner-sharing octahedra tilt angles range from 34–48°. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one In3+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2(SeO4)3 by Materials Project

Tl2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.25–2.30 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Tl–O bond distances ranging from 2.25–2.34 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four TlO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl3+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Tl3+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2H5(SeO4)3 by Materials Project

In2H5(SeO4)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one In2H5(SeO4)3 sheet oriented in the (0, 1, 0) direction. there are three inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded to two equivalent H1+ and four O2- atoms to form InH2O4 octahedra that share corners with four SeO4 tetrahedra. Both In–H bond lengths are 1.69 Å. There are two shorter (2.50 Å) and two longer (2.59 Å) In–O bond lengths. In the second In+2.50+ site, In+2.50+ is bonded in a rectangular see-saw-like geometry to one H1+ and three O2- atoms. The In–H bond length is 1.70 Å. There are a spread of In–O bond distances ranging from 2.13–2.16 Å. In the third In+2.50+ site, In+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.53 Å) and two longer (2.56 Å) In–O bond lengths. There are five 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 0.99 Å. 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. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one In+2.50+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one In+2.50+ atom. There are three inequivalent Se+4.67+ sites. In the first Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one InH2O4 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Se–O bond distances ranging from 1.64–1.79 Å. In the second Se+4.67+ site, Se+4.67+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one InH2O4 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Se–O bond distances ranging from 1.63–1.79 Å. In the third Se+4.67+ site, Se+4.67+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.80 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se+4.67+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Se+4.67+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se+4.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se+4.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In+2.50+ and one Se+4.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3H5(SeO4)4 by Materials Project

Na3H5(SeO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SeO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Na–O bond distances ranging from 2.43–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and corners with six SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are four shorter (2.44 Å) and two longer (2.58 Å) Na–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 (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.62 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 NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with five NaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of Se–O bond distances ranging from 1.64–1.74 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 H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Na1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CsCa(SeO4)3 by Materials Project

CsCa(SeO4)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to thirteen O atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.70 Å. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with seven SeO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.50 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. In the third Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Cs and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Se atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Ca, and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to two equivalent Cs and one Se atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Cs, one Ca, and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Cs and one Se atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Cs, one Ca, and one Se atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Cs, one Ca, and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH2(SeO4)2 by Materials Project

MnH2(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.23 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 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 three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Se–O bond distances ranging from 1.64–1.76 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Se–O bond distances ranging from 1.65–1.76 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 Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2(SeO4)3 by Materials Project

Al2(SeO4)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There is three shorter (1.91 Å) and three longer (1.92 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.92 Å) Al–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 29–43°. There are a spread of Se–O bond distances ranging from 1.65–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2(SeO4)3 by Materials Project

Y2(SeO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.23–2.27 Å. 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 YO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. All Se–O bond lengths are 1.66 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent YO6 octahedra. The corner-sharing octahedra tilt angles range from 3–38°. All Se–O bond lengths are 1.66 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Y3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Y3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Y3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(SeO4)3 by Materials Project

Dy2(SeO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Dy–O bond distances ranging from 2.23–2.27 Å. 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 DyO6 octahedra. The corner-sharing octahedra tilt angles range from 16–28°. All Se–O bond lengths are 1.66 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 3–38°. There is three shorter (1.66 Å) and one longer (1.67 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Dy3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Dy3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(SeO4)3 by Materials Project

Ho2(SeO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.21–2.25 Å. 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 HoO6 octahedra. The corner-sharing octahedra tilt angles range from 17–29°. All Se–O bond lengths are 1.66 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent HoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–38°. There is three shorter (1.66 Å) and one longer (1.67 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Al2(SeO4)3 by Materials Project

Al2(SeO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.92 Å. 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 AlO6 octahedra. The corner-sharing octahedra tilt angles range from 15–40°. There is two shorter (1.64 Å) and two longer (1.67 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 9–44°. There are a spread of Se–O bond distances ranging from 1.65–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Al3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on K3Na(SeO4)2 by Materials Project

K3Na(SeO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six equivalent O2- atoms to form distorted KO6 cuboctahedra that share corners with six equivalent SeO4 tetrahedra and faces with two equivalent NaO6 octahedra. All K–O bond lengths are 3.00 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.22 Å. Na1+ is bonded to six equivalent O2- atoms to form NaO6 octahedra that share corners with six equivalent SeO4 tetrahedra and faces with two equivalent KO6 cuboctahedra. All Na–O bond lengths are 2.41 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent KO6 cuboctahedra and corners with three equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.65 Å) and three longer (1.68 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four K1+, one Na1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3B(SeO4)3 by Materials Project

Rb3B(SeO4)3 crystallizes in the orthorhombic Ibca space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.51 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.28 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with four SeO4 tetrahedra. There is two shorter (1.45 Å) and two longer (1.52 Å) B–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 a cornercorner with one BO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.65–1.80 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one B3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom.

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