Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “SeO4”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 217 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TeSe(NO5)2 by Materials Project

N2TeO6SeO4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four SeO4 clusters, and four TeO6 clusters. In each SeO4 cluster, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are four 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 single-bond geometry to one Se6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In each TeO6 cluster, Te4+ is bonded in a distorted octahedral geometry to six O2- atoms. There is two shorter (1.94 Å) and four longer (1.95 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSeO5 by Materials Project

MgSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There is two shorter (1.66 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 150 degrees geometry to two equivalent Mg atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Mg and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSeO10 by Materials Project

NiO6SeO4 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four NiO6 clusters and four SeO4 clusters. In each NiO6 cluster, Ni is bonded in an octahedral geometry to six O atoms. There are a spread of Ni–O bond distances ranging from 1.80–1.87 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a single-bond geometry to one Ni atom. In the third O site, O is bonded in a single-bond geometry to one Ni atom. In each SeO4 cluster, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.69 Å) and two longer (1.70 Å) Se–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2CuH8(SeO6)2 by Materials Project

Cs2CuH8(SeO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cs2CuH8(SeO6)2 sheet oriented in the (1, 0, 0) direction. Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (3.20 Å) and two longer (3.25 Å) Cs–O bond lengths. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.61 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the third 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 fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSeO5 by Materials Project

MnSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There is two shorter (1.85 Å) and four longer (2.04 Å) Mn–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. All Se–O bond lengths are 1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn4+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbUSeO8 by Materials Project

RbUSeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.44 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 1.83–2.37 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 single-bond geometry to one U atom. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent Rb and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Rb and one U atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two equivalent U atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one U, and one Se atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one U and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSe2NO11 by Materials Project

ErNSe2O9O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one ErNSe2O9 sheet oriented in the (0, 0, 1) direction. In the ErNSe2O9 sheet, Er is bonded to six O atoms to form ErO6 octahedra that share corners with three equivalent SeO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.18–2.29 Å. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.55 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 ErO6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Se–O bond distances ranging from 1.67–2.01 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.88 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Er 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 1.35 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Er and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Er and one Se atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one N and one Se atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2AgH(SeO5)2 by Materials Project

AgCu2H(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 six shorter (2.59 Å) and two longer (2.82 Å) Ag–O bond lengths. Cu2+ 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 1.89–2.36 Å. H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.23 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 42–61°. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag3+, one Cu2+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ag3+, two equivalent Cu2+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ag3+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSe2(NO7)2 by Materials Project

MgSe2(NO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one MgSe2(NO7)2 sheet oriented in the (1, 0, 0) direction. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.28 Å. N is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. Se is bonded to four O atoms to form distorted SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Se–O bond distances ranging from 1.63–2.16 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Mg and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Mg and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one N and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one N atom. In the seventh O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(SeO3)3 by Materials Project

Fe(SeO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. There are three inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Se–O bond distances ranging from 1.63–1.79 Å. In the second Se+5.33+ site, Se+5.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.93 Å) Se–O bond length. In the third Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.73 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Se+5.33+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+5.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one Se+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH16C6Se(NO2)4 by Materials Project

UC6H16Se(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two UC6H16Se(NO2)4 ribbons oriented in the (1, 0, 0) direction. U6+ 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 1.81–2.47 Å. There are six inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the second C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C+1.33+ site, C+1.33+ is bonded in a tetrahedral geometry to one N3- and three H1+ atoms. The C–N bond length is 1.45 Å. All C–H bond lengths are 1.10 Å. In the fifth C+1.33+ site, C+1.33+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. In the sixth C+1.33+ site, C+1.33+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.27 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to two C+1.33+ and one H1+ atom. The N–H bond length is 1.02 Å. There are sixteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33+ atom. Se2- 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 1.66–1.69 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C+1.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one U6+ and one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu2(SeO5)2 by Materials Project

NaCu2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.68–2.82 Å. Cu is bonded to six O 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 1.80–2.46 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 42–58°. There are a spread of Se–O bond distances ranging from 1.64–1.72 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Na and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two equivalent Cu, and one Se atom. In the third O site, O is bonded in a trigonal planar geometry to one Na, one Cu, and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USeO10 by Materials Project

(USeO7)2(O2)3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of twelve oxygen molecules and two USeO7 ribbons oriented in the (1, 0, 1) direction. In each USeO7 ribbon, U is bonded to six O atoms to form distorted UO6 octahedra that share corners with three equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.40 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U 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 distorted bent 150 degrees geometry to one U and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Se atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeNO4 by Materials Project

(NO)2NO2(SeO2)2SeO4 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two nitrous acid molecules, four nitroxyl molecules, four SeO2 clusters, and two SeO4 clusters. In each SeO2 cluster, Se is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both Se–O bond lengths are 1.64 Å. O is bonded in a single-bond geometry to one Se atom. In each SeO4 cluster, Se is bonded in a tetrahedral geometry to four O atoms. All Se–O bond lengths are 1.69 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH12C3SeS3(N3O2)2 by Materials Project

ZnC3H12SeS3(N3O2)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is zero-dimensional and consists of four ZnC3H12SeS3(N3O2)2 clusters. Zn2+ is bonded to three S2- and one O2- atom to form ZnS3O tetrahedra that share a cornercorner with one SeO4 tetrahedra. There are one shorter (2.33 Å) and two longer (2.35 Å) Zn–S bond lengths. The Zn–O bond length is 2.03 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.67- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.67- and one S2- atom. There is one shorter (1.33 Å) and one longer (1.34 Å) C–N bond length. The C–S bond length is 1.73 Å. In the third C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N+1.67- and one S2- atom. Both C–N bond lengths are 1.33 Å. The C–S bond length is 1.74 Å. There are six inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.04 Å) N–H bond length. In the third N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the sixth N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one ZnS3O tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one C4+ atom. In the second S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one C4+ atom. In the third S2- site, S2- is bonded in a water-like geometry to one Zn2+ and one C4+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and 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↗
DOE OSTI2020

Materials Data on CoSeO5 by Materials Project

CoSeO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Co–O bond distances ranging from 1.81–2.03 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There is two shorter (1.68 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 Co4+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Co4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(SeO3)2 by Materials Project

Li(SeO3)2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one Li(SeO3)2 sheet oriented in the (0, 1, 0) direction. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. 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 two equivalent LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.64–1.84 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.85 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Li and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Li and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCoSeO6F by Materials Project

NaCoSeO6F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. The Na–F bond length is 2.33 Å. Co is bonded to four O and two equivalent F atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with two equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.65 Å) and two longer (2.03 Å) Co–O bond length. Both Co–F bond lengths are 2.00 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CoO4F2 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Se–O bond distances ranging from 1.63–1.73 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Co, and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Co atom. F is bonded in a distorted trigonal planar geometry to one Na and two equivalent Co atoms.

36 MATERIALS SCIENCE↗