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DOE OSTI2020

Materials Data on TbV(SeO4)2 by Materials Project

TbV(SeO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.70 Å. In the second Tb3+ site, Tb3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.64 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.45 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 (1.74 Å) and two longer (1.75 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 (1.70 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 (1.76 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 Tb3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Tb3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Tb3+ 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 Tb3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 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 Tb3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tb3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Tb3+ 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 Ce2Ta3(SeO4)2 by Materials Project

Ce2Ta3(SeO4)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ 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) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.50–2.62 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (3.08 Å) and one longer (3.10 Å) Ce–Se bond lengths. There are a spread of Ce–O bond distances ranging from 2.53–2.61 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 1.86–2.38 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 (2.77 Å) Ta–Se bond lengths. Both Ta–O bond lengths are 2.01 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Ce3+ and two equivalent Ta+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ce3+ and two equivalent Ta+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and one Ta+4.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two equivalent Ta+4.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ce3+ and two Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ce3+ and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two equivalent Ta+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3H(SeO4)2 by Materials Project

K3H(SeO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first 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 2.82–3.31 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 2.84–3.36 Å. In the third 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. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.41 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 1.65–1.77 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 (1.72 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate 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 distorted single-bond 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. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate 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 Cc space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first 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 3.18–3.42 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 3.12–3.45 Å. In the third 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 3.06–3.28 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.08 Å) and one longer (1.45 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 1.65–1.77 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate 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 three Cs1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ 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. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Cs1+ and one Se6+ atom. In the eighth 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 Al2(SeO4)3 by Materials Project

Al2(SeO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.90 Å) and three longer (1.91 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.87 Å) and three longer (1.88 Å) Al–O bond length. 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 1.70–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Al3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2(SeO4)3 by Materials Project

Mn2(SeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There is four shorter (1.90 Å) and two longer (1.94 Å) Mn–O bond length. In the second Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.88–1.96 Å. In the third Mn7+ site, Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.86–1.97 Å. There are three inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the second Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdH(SeO4)2 by Materials Project

GdH(SeO4)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.31–2.79 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 1.66–1.69 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 1.64–1.78 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Gd3+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Gd3+, one H1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3(SeO4)2 by Materials Project

Rb3(SeO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.42 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.22 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Rb and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to four Rb and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to four Rb and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Rb and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YV(SeO4)2 by Materials Project

YV(SeO4)2 crystallizes in the orthorhombic Aem2 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 2.34–2.45 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.41 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 one shorter (1.73 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSm(SeO4)2 by Materials Project

RbSm(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 2.89–3.32 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.70 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 1.64–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ 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 Sm3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Sm3+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Sm3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ 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 Sm3+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbU(SeO4)2 by Materials Project

RbU(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.19 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 1.82–2.45 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 is one shorter (1.72 Å) and two longer (1.74 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 Rb1+, one U5+, and one Se5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one U5+, and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one U5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one U5+, and one Se5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one U5+ and one Se5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U5+, and one Se5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VIn(SeO4)2 by Materials Project

VIn(SeO4)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–1.99 Å. In3+ is bonded to six O2- atoms to form edge-sharing InO6 octahedra. There are a spread of In–O bond distances ranging from 2.15–2.25 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 two shorter (1.72 Å) and one longer (1.79 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 two shorter (1.72 Å) and one longer (1.80 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 two shorter (1.73 Å) and one longer (1.78 Å) Se–O bond length. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.78 Å) Se–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one In3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 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 two equivalent V5+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms.

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 to seven O2- atoms to form distorted edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.09–2.38 Å. V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.06 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 are a spread of Se–O bond distances ranging from 1.69–1.86 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 1.72–1.75 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 bent 150 degrees geometry to one Sc3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent V5+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sc3+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ta3(SeO4)2 by Materials Project

La2Ta3(SeO4)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. There are one shorter (2.97 Å) and one longer (3.09 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.52–2.66 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to two Se2- and seven O2- atoms. Both La–Se bond lengths are 3.11 Å. There are a spread of La–O bond distances ranging from 2.56–2.63 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 1.85–2.37 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 La3+ and two equivalent Ta+4.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two La3+ and two equivalent Ta+4.67+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Ta+4.67+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ta+4.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two La3+ and two equivalent Ta+4.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one La3+ and two equivalent Ta+4.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3(SeO4)2 by Materials Project

Rb3(SeO4)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to six equivalent O atoms. All Rb–O bond lengths are 3.00 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.01–3.15 Å. Se is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.67 Å) and one longer (1.69 Å) Se–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Rb and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSm(SeO4)2 by Materials Project

KSm(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 2.80–3.14 Å. Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.42–2.70 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 1.64–1.70 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ 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 Sm3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sm3+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sm3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ 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 Sm3+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KU(SeO4)2 by Materials Project

KU(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.19 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 1.82–2.46 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 are a spread of Se–O bond distances ranging from 1.67–1.72 Å. In the second Se5+ site, Se5+ 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. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one U5+, and one Se5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one U5+, and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one U5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one U5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U5+, and one Se5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one U5+ and one Se5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one U5+, and one Se5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGd(SeO4)2 by Materials Project

KGd(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 seven O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.29 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 2.65–3.41 Å. There are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.64 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.29–2.76 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 Gd3+, and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Gd3+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Gd3+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Gd3+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one Gd3+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two K1+, one Gd3+, and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Gd3+, and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Gd3+, and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Gd3+, and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Gd3+, and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Gd3+, and one Se6+ atom.

36 MATERIALS SCIENCE↗