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DOE OSTI2020

Materials Data on K2Co(SeO3)2 by Materials Project

K2Co(SeO3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one K2Co(SeO3)2 sheet oriented in the (-1, 0, 1) direction. K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.11–2.74 Å. Co2+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.66 Å) and two longer (2.47 Å) Co–O bond lengths. Se4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.29–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Co2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and two equivalent Se4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeO3 by Materials Project

SeO3 crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of two SeO3 clusters. Se6+ is bonded to four O2- atoms to form corner-sharing SeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.61–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH2(SeO3)2 by Materials Project

SrH2(SeO3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrH2(SeO3)2 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.88 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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 1.69–1.83 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 1.69–1.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5(SeO3)8 by Materials Project

Mn5(SeO3)8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two Mn5(SeO3)8 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Mn+6.40+ sites. In the first Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Mn–O bond distances ranging from 1.89–2.42 Å. In the second Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.40 Å. In the third Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the fourth Mn+6.40+ site, Mn+6.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.32 Å. In the fifth Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are eight inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.65–1.81 Å. In the second Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. In the third Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.86 Å. In the fourth Se2+ site, Se2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.81 Å. In the fifth Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.87 Å. In the sixth Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.89 Å. In the seventh Se2+ site, Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.82 Å. In the eighth Se2+ site, Se2+ 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 twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+6.40+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+6.40+ and one Se2+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Mn+6.40+ and one Se2+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn+6.40+ and one Se2+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+6.40+ and one Se2+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to one Mn+6.40+ and one Se2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Cu(SeO3)4 by Materials Project

CuGa2(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CuGa2(SeO3)4 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Cu–O bond distances ranging from 2.00–2.48 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ga–O bond distances ranging from 1.93–2.13 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.77 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 (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Ga3+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Ga3+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Cu(SeO3)4 by Materials Project

Gd2Cu(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.39–2.78 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. 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 1.70–1.76 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 1.73–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Gd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+, one Cu2+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Cu(SeO3)3 by Materials Project

Sr2Cu(SeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.96 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.81 Å. Cu2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.28 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.74 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 1.71–1.78 Å. In the third 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 nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cu2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Cu2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Cu2+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Mn(SeO3)2 by Materials Project

K2Mn(SeO3)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.86 Å) and six longer (3.09 Å) K–O bond lengths. Mn2+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.25 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.73 Å. O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Mn2+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH2(SeO3)2 by Materials Project

CuH2(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.51 Å. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.81 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Cu2+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+, one H1+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(SeO3)2 by Materials Project

Ti(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ti4+ is bonded in an octahedral geometry to six O2- atoms. There is two shorter (1.94 Å) and four longer (1.99 Å) Ti–O bond length. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2(SeO3)3 by Materials Project

Sc2(SeO3)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sc3+ is bonded to six O2- atoms to form distorted face-sharing ScO6 octahedra. There are three shorter (2.04 Å) and three longer (2.22 Å) Sc–O bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.76 Å) Se–O bond length. There are two 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 two equivalent Sc3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2(SeO3)3 by Materials Project

Er2(SeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. 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 2.26–2.62 Å. In the second Er3+ site, Er3+ is bonded in a pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.44 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.74 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.75 Å) Se–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Er3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Er3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SeO3)2 by Materials Project

Ce(SeO3)2 crystallizes in the monoclinic P2_1/c 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 2.28–2.59 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the second 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 (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ce4+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ce4+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu(SeO3)2 by Materials Project

Pu(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pu4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 2.22–2.52 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 1.71–1.78 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pu4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pu4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pu4+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pu4+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pu4+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pu4+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(SeO3)2 by Materials Project

Sn(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sn4+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.08 Å) and two longer (2.10 Å) Sn–O bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cu3(SeO3)4 by Materials Project

K2Cu3(SeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.03 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. In the second Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.44 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 1.67–1.82 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cu2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuBi2(SeO3)4 by Materials Project

CuBi2(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.98 Å) Cu–O bond length. Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.72 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 1.72–1.77 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Bi3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(SeO3)2 by Materials Project

Sn(SeO3)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. Sn4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Sn–O bond lengths are 2.08 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. O2- is bonded in a bent 120 degrees geometry to one Sn4+ and one Se4+ atom.

36 MATERIALS SCIENCE↗