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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 Sm2Cu(SeO3)4 by Materials Project

Sm2Cu(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.43–2.95 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 1.71–1.76 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 1.72–1.76 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 Sm3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sm3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+, one Cu2+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Cu(SeO3)4 by Materials Project

La2Cu(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.96 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 1.71–1.76 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 (1.76 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 La3+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent La3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to 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 RbH3(SeO3)2 by Materials Project

RbH3(SeO3)2 crystallizes in the orthorhombic P2_12_12_1 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 2.96–3.33 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 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 (1.06 Å) and one longer (1.48 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 (1.04 Å) and one longer (1.55 Å) H–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 is one shorter (1.68 Å) and two 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 are a spread of Se–O bond distances ranging from 1.70–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Rb1+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, 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 La2(SeO3)3 by Materials Project

La2(SeO3)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.83 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.75 Å. In the second Se4+ site, Se4+ is bonded in a 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 five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ 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 BaCu(SeO3)2 by Materials Project

BaCu(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.09 Å. Cu2+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.44 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 is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.75 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+, one Cu2+, 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 SrZn(SeO3)2 by Materials Project

SrZn(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.09 Å. Zn2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.67 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 1.69–1.76 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.75 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+, one Zn2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Zn2+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+, one Zn2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sr2+, one Zn2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded to three equivalent Sr2+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing OSr3Se tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, two equivalent Zn2+, 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 (1.94 Å) and two longer (1.96 Å) Cu–O bond length. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–3.03 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 is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Bi3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one 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↗