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Materials Data on K3(SeO4)2 by Materials Project

K3(SeO4)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one K3(SeO4)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent K sites. In the first K site, K is bonded in a distorted single-bond geometry to one O atom. The K–O bond length is 2.58 Å. In the second K site, K is bonded to six equivalent O atoms to form KO6 octahedra that share corners with six equivalent SeO4 tetrahedra. All K–O bond lengths are 2.64 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent KO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There is one shorter (1.66 Å) and three longer (1.68 Å) Se–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K and one Se atom. In the second O site, O is bonded in a linear geometry to one K and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Na(SeO4)2 by Materials Project

K3Na(SeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.23 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.29 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are four shorter (2.42 Å) and two longer (2.48 Å) Na–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four K1+, one Na1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three K1+, one Na1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH2(SeO4)2 by Materials Project

MgH2(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are four shorter (2.09 Å) and two longer (2.15 Å) Mg–O bond lengths. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of Se–O bond distances ranging from 1.64–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one H1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH2(SeO4)2 by Materials Project

ZnH2(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.18 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Se–O bond distances ranging from 1.65–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one H1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2(SeO4)3 by Materials Project

Ho2(SeO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form HoO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are three shorter (2.23 Å) and three longer (2.24 Å) Ho–O bond lengths. 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 26–30°. All Se–O bond lengths are 1.66 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(SeO4)2 by Materials Project

Sm(SeO3)2O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Sm(SeO3)2 framework. In the Sm(SeO3)2 framework, Sm is bonded to seven O atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent SeO4 tetrahedra and edges with two equivalent SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.34–2.50 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. In the second Se site, Se is bonded to four O atoms to form distorted SeO4 tetrahedra that share corners with two equivalent SmO7 pentagonal bipyramids and corners with two equivalent SeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.69–2.44 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and one Se atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Sm and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Sm and one Se atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Se atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sm and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsInH2(SeO4)2 by Materials Project

CsIn(SeO4)2H2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four hydrogen molecules and one CsIn(SeO4)2 framework. In the CsIn(SeO4)2 framework, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.15–3.65 Å. In3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.08 Å) and two longer (2.10 Å) In–O bond lengths. Se5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one In3+, and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Se5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on SeO4 by Materials Project

SeO4 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four SeO4 clusters. Se is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.67 Å) and three longer (1.69 Å) Se–O bond length. 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 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 K3Sb7(SeO4)3 by Materials Project

K3Sb7(SeO4)3 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one K3Sb7(SeO4)3 ribbon oriented in the (0, 1, 0) direction. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to one Se2- and nine O2- atoms. The K–Se bond length is 3.60 Å. There are a spread of K–O bond distances ranging from 2.71–3.12 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.90–3.18 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.16 Å. There are seven inequivalent Sb+3.86+ sites. In the first Sb+3.86+ site, Sb+3.86+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.02 Å) Sb–O bond lengths. In the second Sb+3.86+ site, Sb+3.86+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.01 Å) and one longer (2.03 Å) Sb–O bond lengths. In the third Sb+3.86+ site, Sb+3.86+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.01 Å) and two longer (2.02 Å) Sb–O bond lengths. In the fourth Sb+3.86+ site, Sb+3.86+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. In the fifth Sb+3.86+ site, Sb+3.86+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.99 Å) and one longer (2.00 Å) Sb–O bond length. In the sixth Sb+3.86+ site, Sb+3.86+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.01 Å. In the seventh Sb+3.86+ site, Sb+3.86+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.56 Å) and one longer (2.57 Å) Sb–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to one K1+ and one Sb+3.86+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+3.86+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Sb+3.86+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb+3.86+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb+3.86+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Sb+3.86+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two O2- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) O–O bond length. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and one O2- atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one O2- atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb+3.86+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb+3.86+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Sb+3.86+ atoms. In the tenth O2- site, O2- is bonded to two K1+ and two Sb+3.86+ atoms to form distorted corner-sharing OK2Sb2 tetrahedra. In the eleventh O2- site, O2- is bonded to two K1+ and two Sb+3.86+ atoms to form distorted corner-sharing OK2Sb2 tetrahedra. In the twelfth O2- site, O2- is bonded to two K1+ and two Sb+3.86+ atoms to form distorted corner-sharing OK2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KPr(SeO4)2 by Materials Project

KPr(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.24 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.73 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pr3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Pr3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pr3+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pr3+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SeO4)2 by Materials Project

Ce(SeO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Ce4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.47 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.68 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.66 Å) and three longer (1.67 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce4+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3H(SeO4)2 by Materials Project

Rb3H(SeO4)2 crystallizes in the monoclinic C2/c 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 2.99–3.30 Å. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.10 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3H(SeO4)2 by Materials Project

K3H(SeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.98 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.38 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3H(SeO4)2 by Materials Project

Cs3H(SeO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.24–3.55 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are two shorter (3.14 Å) and four longer (3.23 Å) Cs–O bond lengths. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YH5(SeO4)2 by Materials Project

YH5(SeO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.31–2.47 Å. 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 0.98 Å. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.66 Å) H–O bond length. There are two inequivalent Se4+ sites. In the first 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 1.71–1.80 Å. 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 1.72–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Y3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Y3+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Y3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on NdH5(SeO4)2 by Materials Project

NdH5(SeO4)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.55 Å. 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 0.99 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the fourth 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 fifth 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 (1.70 Å) H–O bond length. There are two inequivalent Se4+ sites. In the first 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 1.71–1.80 Å. 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 1.72–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Nd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nd3+, one H1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UTlH(SeO4)2 by Materials Project

UTlH(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U6+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.83–2.47 Å. Tl1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Tl–O bond distances ranging from 2.83–3.39 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.80 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 is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U6+, one Tl1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Tl1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one U6+, one Tl1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and two equivalent Tl1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one Tl1+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Tl1+, one H1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one U6+, one Tl1+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one U6+ and one Se4+ atom.

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