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DOE OSTI2020

Materials Data on EuV(SeO4)2 by Materials Project

EuV(SeO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.73 Å. In the second Eu3+ site, Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.35–2.74 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.46 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.78 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.75 Å) Se–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Eu3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Eu3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Eu3+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V5+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Eu3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Eu3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent V5+ and one Se4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sm3Ti3(SeO4)2 by Materials Project

Sm3Ti3Se2O8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. All Sm–Se bond lengths are 3.08 Å. There are a spread of Sm–O bond distances ranging from 2.39–2.41 Å. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 9-coordinate geometry to two equivalent Se2- and seven O2- atoms. Both Sm–Se bond lengths are 3.04 Å. There are a spread of Sm–O bond distances ranging from 2.40–2.58 Å. In the third Sm+2.67+ site, Sm+2.67+ is bonded in a 7-coordinate geometry to four Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.99–3.15 Å. There are two shorter (2.29 Å) and one longer (2.41 Å) Sm–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to one Se2- and five O2- atoms to form distorted TiSeO5 trigonal bipyramids that share corners with two equivalent TiSeO5 trigonal bipyramids and an edgeedge with one TiO6 octahedra. The Ti–Se bond length is 3.05 Å. There are a spread of Ti–O bond distances ranging from 1.82–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and an edgeedge with one TiSeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 27°. There are a spread of Ti–O bond distances ranging from 1.94–2.13 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm+2.67+, one Ti4+, and two equivalent O2- atoms. Both Se–O bond lengths are 3.30 Å. In the second Se2- site, Se2- is bonded to five Sm+2.67+ atoms to form distorted SeSm5 square pyramids that share corners with four equivalent OSm3Ti tetrahedra, edges with four equivalent SeSm5 square pyramids, and an edgeedge with one OSm3Ti tetrahedra. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Sm+2.67+ and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sm+2.67+ and three Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm+2.67+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm+2.67+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three equivalent Sm+2.67+ and one Ti4+ atom to form distorted OSm3Ti tetrahedra that share corners with four equivalent SeSm5 square pyramids, corners with two equivalent OSm3Ti tetrahedra, an edgeedge with one SeSm5 square pyramid, and edges with two equivalent OSm3Ti tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sm+2.67+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm+2.67+, one Ti4+, and two equivalent Se2- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nd3Ti3(SeO4)2 by Materials Project

Nd3Ti3O8Se2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Nd+2.67+ sites. In the first Nd+2.67+ site, Nd+2.67+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. All Nd–Se bond lengths are 3.10 Å. There are a spread of Nd–O bond distances ranging from 2.43–2.45 Å. In the second Nd+2.67+ site, Nd+2.67+ is bonded in a 9-coordinate geometry to two equivalent Se2- and seven O2- atoms. Both Nd–Se bond lengths are 3.06 Å. There are a spread of Nd–O bond distances ranging from 2.44–2.61 Å. In the third Nd+2.67+ site, Nd+2.67+ is bonded in a 7-coordinate geometry to four Se2- and three O2- atoms. There are a spread of Nd–Se bond distances ranging from 3.03–3.14 Å. There are two shorter (2.33 Å) and one longer (2.46 Å) Nd–O bond lengths. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, and an edgeedge with one TiSeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 23°. There are a spread of Ti–O bond distances ranging from 1.95–2.10 Å. In the second Ti4+ site, Ti4+ is bonded to one Se2- and five O2- atoms to form distorted TiSeO5 trigonal bipyramids that share corners with two equivalent TiSeO5 trigonal bipyramids and an edgeedge with one TiO6 octahedra. The Ti–Se bond length is 3.05 Å. There are a spread of Ti–O bond distances ranging from 1.82–2.04 Å. In the third Ti4+ site, Ti4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.02 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Nd+2.67+ atoms to form distorted SeNd5 square pyramids that share corners with four equivalent ONd3Ti tetrahedra, edges with four equivalent SeNd5 square pyramids, and an edgeedge with one ONd3Ti tetrahedra. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Nd+2.67+, one Ti4+, and two equivalent O2- atoms. Both Se–O bond lengths are 3.34 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd+2.67+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd+2.67+, one Ti4+, and two equivalent Se2- atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Nd+2.67+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to three equivalent Nd+2.67+ and one Ti4+ atom to form distorted ONd3Ti tetrahedra that share corners with four equivalent SeNd5 square pyramids, corners with two equivalent ONd3Ti tetrahedra, an edgeedge with one SeNd5 square pyramid, and edges with two equivalent ONd3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd+2.67+ and three Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd+2.67+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to four Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd+2.67+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Pr2Ta3(SeO4)2 by Materials Project

Pr2Ta3Se2O8 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Pr–Se bond lengths. There are a spread of Pr–O bond distances ranging from 2.53–2.61 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (2.96 Å) and one longer (3.07 Å) Pr–Se bond lengths. There are a spread of Pr–O bond distances ranging from 2.50–2.64 Å. There are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.85–2.38 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded in a 6-coordinate geometry to four Se2- and two equivalent O2- atoms. There are two shorter (2.57 Å) and two longer (2.76 Å) Ta–Se bond lengths. Both Ta–O bond lengths are 2.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Pr3+ and two equivalent Ta+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Pr3+ and two equivalent Ta+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two equivalent Ta+4.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Ta+4.67+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two equivalent Ta+4.67+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SmH5(SeO4)2 by Materials Project

SmH3Se2O7H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four water molecules and two SmH3Se2O7 sheets oriented in the (0, 0, 1) direction. In each SmH3Se2O7 sheet, Sm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sm–O bond distances ranging from 2.35–2.53 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 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 (1.00 Å) and one longer (1.70 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 0.98 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.83 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sm3+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sm3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Sm3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na4SnH32(SeO4)4 by Materials Project

(Na(H2O)4)4SnSe4 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of two SnSe4 clusters and one Na(H2O)4 sheet oriented in the (0, 0, 1) direction. In each SnSe4 cluster, Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.54–2.59 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a single-bond geometry to one Sn4+ atom. In the second Se2- site, Se2- is bonded in a single-bond geometry to one Sn4+ atom. In the third Se2- site, Se2- is bonded in a single-bond geometry to one Sn4+ atom. In the Na(H2O)4 sheet, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.33–2.46 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.48 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Na–O bond distances ranging from 2.33–2.47 Å. There are eighteen 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. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 tenth 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 eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 fifteenth 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 sixteenth 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 seventeenth 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 eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Y2Mo(SeO4)3 by Materials Project

Y2MoSe3O12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.50 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.48 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–2.38 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.78 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.80 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.75 Å) and one longer (1.76 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Mo6+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Mo6+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Y3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one Mo6+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Gd2Mo(SeO4)3 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ni3(SeO4)2 by Materials Project

(Ni6Se4O15)2O2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional and consists of two O2 ribbons oriented in the (0, 0, 1) direction and one Ni6Se4O15 framework. In each O2 ribbon, O2- is bonded in a linear geometry to two equivalent O2- atoms. Both O–O bond lengths are 2.41 Å. In the Ni6Se4O15 framework, there are three inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Ni–O bond distances ranging from 2.04–2.11 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–59°. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–60°. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. There are three inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.76 Å) Se–O bond length. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.76 Å) Se–O bond length. In the third Se2+ site, Se2+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ni4+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni4+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Ni4+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Ni4+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ni4+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ni4+ and one Se2+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ni4+ and one Se2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ni4+ and one Se2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Er2(SeO4)3 by Materials Project

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Al2(SeO4)3 by Materials Project

Al2Se3O10O2 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four hydrogen peroxide molecules and two Al2Se3O10 ribbons oriented in the (0, 0, 1) direction. In each Al2Se3O10 ribbon, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form edge-sharing AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.88 Å. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–2.13 Å. In the second Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.93 Å. In the third Se6+ site, Se6+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.79 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Se6+ and one O2- atom. The O–O bond length is 1.45 Å. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Al3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Al3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and one O2- atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Al3+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Se6+ atom.

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Materials Data on NdH5(SeO4)2 by Materials Project

NdH3Se2O7H2O crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four water molecules and one NdH3Se2O7 framework. In the NdH3Se2O7 framework, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.57 Å. 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 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. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.81 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Nd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms.

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Materials Data on RbFe(SeO4)2 by Materials Project

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Materials Data on NaFe(SeO4)2 by Materials Project

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Materials Data on Sc2W5(SeO4)3 by Materials Project

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Materials Data on Fe2(SeO4)3 by Materials Project

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Materials Data on KMn(SeO4)2 by Materials Project

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DOE OSTI2020

Materials Data on Li2SeO4 by Materials Project

Li2SeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first 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 1.90–2.45 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.85 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two SeO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.65 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one SeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SeO4 tetrahedra and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one SeO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.21 Å. In the ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.22 Å. In the tenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.49 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.56 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with three SeO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.01–2.27 Å. There are six inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three LiO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. 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 two LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. 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 in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the fourth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two LiO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the fifth Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.74 Å. In the sixth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one O2- atom. The O–O bond length is 1.27 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the seventeenth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom.

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