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Materials Data on ZnSeO5 by Materials Project

(ZnSeO4)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one ZnSeO4 framework. In the ZnSeO4 framework, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four equivalent SeO4 tetrahedra and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.07 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.63–1.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zn and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
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Materials Data on KUSeO8 by Materials Project

KUSeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.68–3.33 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.38 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent U atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one Se atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one U, and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCu2(SeO5)2 by Materials Project

Cu2Tl(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cu+2.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.80–2.57 Å. Tl3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Tl–O bond lengths are 2.91 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Se–O bond distances ranging from 1.64–1.73 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu+2.50+ and one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu+2.50+, one Tl3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Zn2Hg2H3(SeO5)2 by Materials Project

Hg2Zn2H3(SeO5)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.15 Å) Hg–O bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.18–3.08 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent SeO4 tetrahedra and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.11 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one H1+ and one O2- atom. The H–H bond length is 1.01 Å. The H–O bond length is 1.22 Å. In the second H1+ site, H1+ is bonded in a water-like geometry to two equivalent H1+ atoms. Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent ZnO5 trigonal bipyramids. There are a spread of Se–O bond distances ranging from 1.68–1.72 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Hg2 tetrahedra. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Hg+1.50+, one Zn2+, and one Se5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one Se5+ atom. In the fifth O2- site, O2- is bonded to two Hg+1.50+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Hg2 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg+1.50+, one H1+, and one Se5+ atom.

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Materials Data on Np2SeO9 by Materials Project

Np2SeO9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Np7+ sites. In the first Np7+ site, Np7+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Np–O bond distances ranging from 1.85–2.55 Å. In the second Np7+ site, Np7+ is bonded to seven O2- atoms to form distorted NpO7 pentagonal bipyramids that share corners with three equivalent SeO4 tetrahedra. There are a spread of Np–O bond distances ranging from 1.83–2.48 Å. Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent NpO7 pentagonal bipyramids. There is three shorter (1.67 Å) and one longer (1.70 Å) Se–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Np7+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Np7+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Np7+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Np7+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Np7+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Np7+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Np7+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Np7+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Np7+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on UH5(SeO5)2 by Materials Project

(UH2(SeO5)2)2(H2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of twelve hydrogen molecules and one UH2(SeO5)2 framework. In the UH2(SeO5)2 framework, U5+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are two shorter (1.79 Å) and four longer (2.37 Å) U–O bond lengths. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Se–O bond distances ranging from 1.64–1.75 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U5+ and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Zn(SeO5)2 by Materials Project

K2Zn(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.14 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are two shorter (1.94 Å) and four longer (2.11 Å) Zn–O bond lengths. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Se atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one Se atom. In the fourth O site, O is bonded to two equivalent K, one Zn, and one Se atom to form a mixture of distorted edge and corner-sharing OK2ZnSe tetrahedra. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one Zn atom.

36 MATERIALS SCIENCE↗
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Materials Data on MnHSeO4 by Materials Project

MnHSeO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn3+ is bonded to two equivalent H1+ and four O2- atoms to form MnH2O4 octahedra that share corners with two equivalent MnH2O4 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. Both Mn–H bond lengths are 1.78 Å. There are two shorter (1.99 Å) and two longer (2.13 Å) Mn–O bond lengths. H1+ is bonded in a bent 150 degrees geometry to two equivalent Mn3+ atoms. Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent MnH2O4 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There is two shorter (1.66 Å) and two longer (1.69 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 Mn3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one Se4+ atom.

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Materials Data on NiSeO5 by Materials Project

NiSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ni–O bond distances ranging from 1.86–2.09 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There is two shorter (1.66 Å) and two longer (1.69 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 Ni4+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ni4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbUH2SeO7F by Materials Project

RbUH2SeO7F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.51 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.03–3.42 Å. U6+ is bonded to five O2- and two equivalent F1- atoms to form distorted UO5F2 pentagonal bipyramids that share corners with two equivalent UO5F2 pentagonal bipyramids and corners with three equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.42 Å. There are one shorter (2.31 Å) and one longer (2.34 Å) U–F bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent UO5F2 pentagonal bipyramids. 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 2-coordinate geometry to one Rb1+, one U6+, and one Se6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one U6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one U6+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a water-like geometry to two equivalent Rb1+ and two equivalent H1+ atoms. F1- is bonded in a distorted bent 150 degrees geometry to two equivalent U6+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ZnSeO5 by Materials Project

ZnSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Zn–O bond distances ranging from 2.04–2.16 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is two shorter (1.68 Å) and two longer (1.69 Å) Se–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zn and one Se atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
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Materials Data on CdHg2SeO6 by Materials Project

Hg2CdSeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.80 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.87 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with three equivalent SeO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.33–2.46 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Hg2+, one Cd2+, and one Se6+ atom. In the third O2- site, O2- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form edge-sharing OCd2Hg2 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, one Cd2+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on UH5Se2O9 by Materials Project

UHSe2O9(H2)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrogen molecules and one UHSe2O9 sheet oriented in the (-1, 0, 2) direction. In the UHSe2O9 sheet, U5+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.79–2.47 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.63–1.70 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 1.70–1.79 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one U5+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one U5+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CaSe2O7 by Materials Project

CaSe2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three equivalent SeO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.49 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–2.43 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 35–55°. There are a spread of Se–O bond distances ranging from 1.66–1.71 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Se6+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ca2+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Cu2Ag(SeO5)2 by Materials Project

AgCu2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ag3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.58–2.84 Å. Cu+2.50+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.81–2.39 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Se–O bond distances ranging from 1.64–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ag3+, two equivalent Cu+2.50+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag3+, one Cu+2.50+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cu+2.50+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TmSe2NO11 by Materials Project

TmNSe2O9O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one TmNSe2O9 sheet oriented in the (0, 0, 1) direction. In the TmNSe2O9 sheet, Tm is bonded to six O atoms to form TmO6 octahedra that share corners with three equivalent SeO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.17–2.27 Å. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.56 Å) N–O bond length. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Se–O bond distances ranging from 1.67–1.99 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.69 Å) and one longer (1.87 Å) Se–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Tm and one Se atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a water-like geometry to one Se and one O atom. The O–O bond length is 1.36 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Tm and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Tm and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Tm and one Se atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Tm and one Se atom. In the eighth O site, O is bonded in a water-like geometry to one N and one Se atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Tm and one Se atom.

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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↗
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Materials Data on V2Se2O11 by Materials Project

V2O3(SeO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.60–2.38 Å. 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one V5+ and one Se6+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se6+ atom.

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