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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on RbFeSe2O7 by Materials Project

RbFe(SeO4)(SeO3) crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra, edges with six equivalent SeO4 tetrahedra, and faces with two equivalent FeO6 octahedra. There are six shorter (3.21 Å) and six longer (3.24 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve equivalent O2- atoms to form RbO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra and edges with six equivalent FeO6 octahedra. All Rb–O bond lengths are 3.27 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent SeO4 tetrahedra, edges with three equivalent RbO12 cuboctahedra, and a faceface with one RbO12 cuboctahedra. There are three shorter (1.98 Å) and three longer (2.10 Å) Fe–O bond lengths. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent FeO6 octahedra and edges with three equivalent RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 21°. There is one shorter (1.64 Å) and three longer (1.68 Å) Se–O bond length. In the second Se5+ site, Se5+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Fe3+, and one Se5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Rb1+, one Fe3+, and one Se5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Rb1+ and one Se5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5H7(Se2O9)2 by Materials Project

Na5H7(Se2O9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four equivalent SeO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.87 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SeO4 tetrahedra and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.42–2.54 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.83 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 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 0.98 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Se–O bond distances ranging from 1.66–1.73 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 42–74°. There are a spread of Se–O bond distances ranging from 1.64–1.78 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiB3H3SeO9 by Materials Project

LiB3H3SeO9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent SeO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are two shorter (1.98 Å) and two longer (2.03 Å) Li–O bond lengths. In the second Li site, Li is bonded to four O atoms to form LiO4 trigonal pyramids that share corners with two equivalent SeO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are two shorter (2.01 Å) and two longer (2.09 Å) Li–O bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the third B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. Se is bonded to four O atoms to form distorted SeO4 tetrahedra that share corners with two equivalent BO4 tetrahedra and corners with two LiO4 trigonal pyramids. There are a spread of Se–O bond distances ranging from 1.67–1.91 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one B, and one H atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one B, and one H atom. In the third O site, O is bonded in a distorted T-shaped geometry to two Li and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two B atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one Se atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one B and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one B and one Se atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SeO4 by Materials Project

Li2SeO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. 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 trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbCu2H3(SeO5)2 by Materials Project

RbCu2H3(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded to eight O2- atoms to form distorted RbO8 hexagonal bipyramids that share corners with four equivalent SeO4 tetrahedra, edges with four equivalent CuO6 octahedra, and edges with two equivalent SeO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.91–3.00 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra, edges with two equivalent RbO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.41 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 linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.24 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent RbO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one RbO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Cu2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one Cu2+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHSeO4 by Materials Project

NaHSeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SeO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SeO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.55 Å. There are two 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 (1.04 Å) and one longer (1.52 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Se–O bond distances ranging from 1.64–1.77 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Se–O bond distances ranging from 1.64–1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2H18Se2O17 by Materials Project

(MgH8SeO8)2H2O crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one MgH8SeO8 framework. In the MgH8SeO8 framework, there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SeO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. There are sixteen 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 (1.68 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. In the fifth 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 sixth 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 seventh 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 eighth 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 ninth 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 tenth 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 eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 fifteenth 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 sixteenth H1+ site, 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 Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mg2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH14(SeO5)2 by Materials Project

(UH3(SeO5)2)2(H2)11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of sixteen hydrogen molecules; four molecular hydrogen molecules; and one UH3(SeO5)2 sheet oriented in the (1, 0, 0) direction. In the UH3(SeO5)2 sheet, U4+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three equivalent SeO4 tetrahedra and corners with two equivalent SeO4 trigonal pyramids. There are a spread of U–O bond distances ranging from 1.80–2.49 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ 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 1.65–1.76 Å. In the second Se1+ site, Se1+ is bonded to four O2- atoms to form distorted SeO4 trigonal pyramids that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.69–1.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Se1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U4+ and one Se1+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one Se1+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se1+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Se1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one Se1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2H2SeO5 by Materials Project

Li2H2SeO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with three equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.03 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 0.98 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. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with seven LiO4 tetrahedra. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SeO4 by Materials Project

Li2SeO4 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There is three shorter (1.98 Å) and one longer (2.00 Å) Li–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with eight LiO4 tetrahedra. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SeO4 by Materials Project

Na2SeO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with four equivalent NaO6 pentagonal pyramids, corners with four equivalent SeO4 tetrahedra, edges with four equivalent NaO6 pentagonal pyramids, and an edgeedge with one SeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.37–2.61 Å. Se6+ is bonded to four equivalent O2- atoms to form SeO4 tetrahedra that share corners with eight equivalent NaO6 pentagonal pyramids and edges with two equivalent NaO6 pentagonal pyramids. All Se–O bond lengths are 1.68 Å. O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu3BiSe2BrO8 by Materials Project

Cu3Bi(SeO4)2Br crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional and consists of two hydrobromic acid molecules and one Cu3Bi(SeO4)2 framework. In the Cu3Bi(SeO4)2 framework, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.96 Å) and two longer (1.99 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.97 Å) and two longer (1.99 Å) Cu–O bond length. Bi3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.85 Å. Se1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Cu2+ and one Bi3+ atom to form a mixture of edge and corner-sharing OCu3Bi tetrahedra. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Bi3+, and one Se1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Bi3+, and one Se1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UH2Se2O9 by Materials Project

UH2Se2O9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.49 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se5+ is bonded to four O2- atoms to form distorted SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent SeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.69–2.32 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one U6+ and one Se5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one U6+ and two equivalent H1+ atoms. In the third O2- site, O2- is bonded in a linear geometry to one U6+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Se5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCuHSeO5 by Materials Project

CuTlHSeO5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with two equivalent TlO7 pentagonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.62 Å. Tl1+ is bonded to seven O2- atoms to form distorted TlO7 pentagonal bipyramids that share corners with four equivalent TlO7 pentagonal bipyramids, corners with six equivalent SeO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four equivalent TlO7 pentagonal bipyramids. There are a spread of Tl–O bond distances ranging from 2.75–3.28 Å. 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 four equivalent CuO6 octahedra and corners with six equivalent TlO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Se–O bond distances ranging from 1.66–1.77 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cu2+, one Tl1+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cu2+, one Tl1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2CdH4(SeO5)2 by Materials Project

K2CdH4(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.15 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–2.93 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four SeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.35 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 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 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. There are two inequivalent Se6+ sites. In the first Se6+ site, 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 46–54°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se6+ site, 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 48–54°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, one Cd2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one K1+, one Cd2+, and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Cd2+, and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Cd2+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two K1+, one Cd2+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Cd2+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2H2SeO5 by Materials Project

Li2H2SeO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with three equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.04 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 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 corners with seven LiO4 tetrahedra. There is one shorter (1.67 Å) and three longer (1.68 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 one Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH10SeO9 by Materials Project

CuH10SeO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.38 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 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 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the fifth 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 sixth 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 seventh 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 eighth 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 ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Se–O bond distances ranging from 1.67–1.70 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Te(SeO5)2 by Materials Project

Sc2Te(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to seven O2- atoms to form ScO7 pentagonal bipyramids that share a cornercorner with one ScO6 octahedra, corners with two equivalent SeO4 tetrahedra, and an edgeedge with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Sc–O bond distances ranging from 2.00–2.34 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one ScO7 pentagonal bipyramid, corners with two equivalent SeO4 tetrahedra, and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.11–2.17 Å. Te4+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.86–1.93 Å. There are two inequivalent Se5+ sites. In the first Se5+ site, Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.75 Å. In the second Se5+ site, Se5+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent ScO6 octahedra and corners with two equivalent ScO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–51°. There is three shorter (1.67 Å) and one longer (1.69 Å) Se–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Se5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Se5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sc3+ and one Se5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Sc3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sc3+ and one Se5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Te4+ atom.

36 MATERIALS SCIENCE↗