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Materials Data on NaHSeO4 by Materials Project

NaHSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with six equivalent SeO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Na–O bond distances ranging from 2.39–2.49 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.74 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 32–65°. There are a spread of Se–O bond distances ranging from 1.64–1.78 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CoH4(SeO5)2 by Materials Project

K2CoH4(SeO5)2 crystallizes in the triclinic P-1 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 2.80–3.28 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.09–2.14 Å. 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Co2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Co2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Co2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H24C8Se(NO2)2 by Materials Project

(N(CH3)4)2SeO4 is Silicon tetrafluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and two SeO4 clusters. In each SeO4 cluster, Se2- is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
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Materials Data on Rb2SeO4 by Materials Project

Rb2SeO4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent RbO6 octahedra. There are a spread of Rb–O bond distances ranging from 2.87–3.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.50 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There is two shorter (1.67 Å) and two longer (1.69 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CoH2(SeO5)2 by Materials Project

K2CoH2(SeO5)2 crystallizes in the triclinic P-1 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 2.74–3.12 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are a spread of Co–O bond distances ranging from 1.80–2.13 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Se–O bond distances ranging from 1.65–1.74 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Co4+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co4+, and one H1+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Na2CdH4(SeO5)2 by Materials Project

Na2CdH4(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.75 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are four shorter (2.31 Å) and two longer (2.39 Å) Cd–O bond lengths. 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 (1.00 Å) and one longer (1.69 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.76 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one Cd2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cd2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cd2+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one H1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH2SeO4 by Materials Project

NaH2SeO4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with three equivalent SeO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.40–2.51 Å. There are three inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.67 Å) and two longer (1.81 Å) Se–O bond length. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with six equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Se atom. In the second O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one H, and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na, one H, and one Se atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Se atom. In the sixth O site, O is bonded in a distorted water-like geometry to two equivalent Na and two H atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH8SeNO6 by Materials Project

NaH4SeO6NH4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four ammonium molecules and two NaH4SeO6 sheets oriented in the (0, 0, 1) direction. In each NaH4SeO6 sheet, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SeO4 tetrahedra and faces with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.39–2.51 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.73 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Se2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH2SeO5 by Materials Project

CdH2SeO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with two equivalent CdO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Cd–O bond distances ranging from 2.30–2.49 Å. 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdH18Se4(N2O7)2 by Materials Project

CdH2(Se2O7)2(NH4)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of four ammonium molecules and one CdH2(Se2O7)2 sheet oriented in the (0, 0, 1) direction. In the CdH2(Se2O7)2 sheet, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.33–2.36 Å. H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. There are two 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 1.71–1.78 Å. In the second Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one CdO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se2- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Se2- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Se2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one H1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSeO4 by Materials Project

ZnSeO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are two shorter (2.05 Å) and four longer (2.19 Å) Zn–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is two shorter (1.66 Å) and two longer (1.71 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbSeO5 by Materials Project

SbSeO5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Sb–O bond distances ranging from 1.97–2.25 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Se–O bond distances ranging from 1.69–1.72 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sb and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Sb and one Se atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Sb and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Sb and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
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Materials Data on EuSeO4 by Materials Project

EuSeO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Eu2+ is bonded to six O2- atoms to form EuO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent EuO6 octahedra. There are two shorter (2.44 Å) and four longer (2.53 Å) Eu–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent EuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There is two shorter (1.68 Å) and two longer (1.72 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Eu2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Hg2H2Se2O11 by Materials Project

Hg2Zn2H2Se2O11 crystallizes in the orthorhombic Pbcm 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 six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.13–2.76 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Hg–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with three equivalent SeO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zn–O bond distances ranging from 2.07–2.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, one Zn2+, and one Se6+ atom. In the second O2- site, O2- is bonded to two Hg2+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Hg2 tetrahedra. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Zn2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded to two Hg2+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Hg2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSeO4 by Materials Project

CdSeO4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are two shorter (2.27 Å) and four longer (2.37 Å) Cd–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There is two shorter (1.66 Å) and two longer (1.70 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3H3SeO9 by Materials Project

B3H3SeO9 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of four B3H3SeO9 ribbons oriented in the (1, 0, 0) direction. there are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.34–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.56 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.60–1.74 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one B3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on ZnSeO4 by Materials Project

ZnSeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.32 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Se–O bond distances ranging from 1.67–1.71 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on CdSeO4 by Materials Project

CdSeO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SeO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.23–2.51 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗