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DOE OSTI2020

Materials Data on GdV(SeO4)2 by Materials Project

GdV(SeO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.71 Å. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.30–2.69 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.44 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. All Se–O bond lengths are 1.74 Å. 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 2-coordinate geometry to two Gd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Gd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Gd3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se4+ atom. 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 distorted trigonal planar geometry to two Gd3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Gd3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent V5+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3H(SeO4)2 by Materials Project

Rb3H(SeO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are two shorter (2.95 Å) and four longer (3.07 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 3.09–3.27 Å. 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 Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLa(SeO4)2 by Materials Project

KLa(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.39 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.52–2.81 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 1-coordinate geometry to two equivalent La3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent La3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one La3+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one La3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one La3+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2H6(SeO4)3 by Materials Project

Fe2H6(SeO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.01 Å) and three longer (2.07 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. There are six 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three 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 1.73–1.75 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 1.73–1.75 Å. In the third 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 1.73–1.75 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2(SeO4)3 by Materials Project

Nd2(SeO4)3 crystallizes in the monoclinic C2/c 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 2.37–2.61 Å. There are two inequivalent Se6+ sites. In the first 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 1.69–1.78 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Nd3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nd3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEr(SeO4)2 by Materials Project

KEr(SeO4)2 crystallizes in the orthorhombic Pna2_1 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 2.68–3.35 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 2.60–3.37 Å. There are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.28–2.58 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.23–2.71 Å. There are four 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 1.66–1.69 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. In the third Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. All Se–O bond lengths are 1.67 Å. In the fourth Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Er3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Er3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Er3+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Er3+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Er3+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two K1+, one Er3+, and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Er3+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Er3+, and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Er3+, and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Er3+, and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Er3+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3(SeO4)2 by Materials Project

K3(SeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.77–3.26 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.81–3.35 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four K and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to four K and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to three K and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to four K and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsU(SeO4)2 by Materials Project

CsU(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.17–3.64 Å. U5+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.50 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.67 Å) and two longer (1.71 Å) Se–O bond length. In the second Se5+ site, Se5+ 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 bent 120 degrees geometry to one Cs1+, one U5+, and one Se5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U5+, and one Se5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one U5+, 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. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one U5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one U5+, and one Se5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one U5+, and one Se5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNd(SeO4)2 by Materials Project

KNd(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.38 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.76 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 1-coordinate geometry to two equivalent Nd3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Nd3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Nd3+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nd3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Nd3+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3V2(SeO4)4 by Materials Project

Ba3V2(SeO4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.24 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.18 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.01 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.05 Å. There are four 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 1.69–1.82 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 1.69–1.78 Å. In the third 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 1.69–1.78 Å. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.80 Å) Se–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one V5+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one V5+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one V5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+, one V5+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ba2+, one V5+, and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Se4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3H(SeO4)2 by Materials Project

Cs3H(SeO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.27 Å. In the second 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 3.27–3.53 Å. In the third 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 3.20–3.48 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.52 Å) H–O bond length. 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 1.67–1.71 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 1.65–1.78 Å. There are six 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. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the sixth 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 Cs3H(SeO4)2 by Materials Project

Cs3H(SeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to two equivalent H1+ and ten O2- atoms. Both Cs–H bond lengths are 3.26 Å. There are a spread of Cs–O bond distances ranging from 3.08–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.44 Å. H1+ is bonded in a linear geometry to two equivalent Cs1+ and 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 Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ 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. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three Cs1+, one H1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaU(SeO4)2 by Materials Project

BaU(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.02 Å. U6+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.91–2.70 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.75 Å) and one longer (1.78 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 1.73–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one U6+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one U6+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one O2- atom. The O–O bond length is 1.36 Å. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one U6+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one U6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH3(SeO4)2 by Materials Project

KH3(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 2.85–3.18 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.40 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 (1.03 Å) and one longer (1.59 Å) H–O bond length. 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 1.64–1.77 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 1.62–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(SeO4)3 by Materials Project

Nd(SeO4)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are three shorter (2.48 Å) and six longer (2.51 Å) Nd–O bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Se atom. The O–Se bond length is 1.67 Å. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Se atom. The O–Se bond length is 1.68 Å. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a single-bond geometry to one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. The O–Se bond length is 1.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScV(SeO4)2 by Materials Project

ScV(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.02–2.24 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.23 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 1.70–1.79 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 1.71–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sc3+, one V5+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to one Sc3+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Sc3+, one V5+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH5(SeO4)2 by Materials Project

AlH5(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.88–1.98 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 linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 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. 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 1.71–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPr(SeO4)2 by Materials Project

RbPr(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.19 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.76 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 1-coordinate geometry to two equivalent Pr3+ 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 1-coordinate geometry to one Rb1+, two equivalent Pr3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Pr3+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Pr3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Pr3+, and one Se6+ atom.

36 MATERIALS SCIENCE↗