Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “SeO3”

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 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on K2Co(SeO3)2 by Materials Project

K2Co(SeO3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one K2Co(SeO3)2 sheet oriented in the (-1, 0, 1) direction. K1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.11–2.74 Å. Co2+ is bonded in a distorted linear geometry to four O2- atoms. There are two shorter (1.66 Å) and two longer (2.47 Å) Co–O bond lengths. Se4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.29–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Co2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Co2+, and two equivalent Se4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeO3 by Materials Project

SeO3 crystallizes in the tetragonal P-42_1c space group. The structure is zero-dimensional and consists of two SeO3 clusters. Se6+ is bonded to four O2- atoms to form corner-sharing SeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.61–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se6+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2(SeO3)3 by Materials Project

Tl2(SeO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Tl2(SeO3)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six O2- atoms to form corner-sharing TlO6 octahedra. There are a spread of Tl–O bond distances ranging from 2.22–2.40 Å. In the second Tl1+ site, Tl1+ is bonded to seven O2- atoms to form distorted TlO7 pentagonal bipyramids that share corners with three equivalent TlO6 octahedra and corners with two equivalent TlO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Tl–O bond distances ranging from 2.23–2.69 Å. There are three inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.70 Å) and two longer (1.77 Å) Se–O bond length. In the second Se+5.33+ site, Se+5.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. 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 1.72–1.76 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl1+ and one Se+5.33+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Tl1+ and one Se+5.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Tl1+ and one Se+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Tl1+ and one Se+5.33+ atom. In the eighth O2- site, O2- is bonded in a water-like geometry to one Tl1+ and one Se+5.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Tl1+ and one Se+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH3(SeO3)2 by Materials Project

KH3(SeO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two KH3(SeO3)2 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.78–3.06 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 (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to one K1+ and two equivalent O2- atoms. Both H–O bond lengths are 1.22 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.79 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbH3(SeO3)2 by Materials Project

RbH3(SeO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two RbH3(SeO3)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Rb–H bond length is 3.13 Å. There are a spread of Rb–O bond distances ranging from 2.81–3.15 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Rb–H bond length is 3.15 Å. There are a spread of Rb–O bond distances ranging from 2.82–3.20 Å. There are six 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 linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to one Rb1+ and two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.89 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.89 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.80 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.71 Å) and one longer (1.80 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one H1+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one H1+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one H1+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH2(SeO3)2 by Materials Project

SrH2(SeO3)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrH2(SeO3)2 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.88 Å. 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 (1.01 Å) and one longer (1.74 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 1.00 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.83 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5(SeO3)8 by Materials Project

Mn5(SeO3)8 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two Mn5(SeO3)8 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Mn+6.40+ sites. In the first Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Mn–O bond distances ranging from 1.89–2.42 Å. In the second Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form distorted edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.40 Å. In the third Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the fourth Mn+6.40+ site, Mn+6.40+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.32 Å. In the fifth Mn+6.40+ site, Mn+6.40+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are eight 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 1.65–1.81 Å. In the second 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 1.70–1.75 Å. In the third Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.86 Å. In the fourth Se2+ site, Se2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.81 Å. In the fifth Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.87 Å. In the sixth Se2+ site, Se2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.89 Å. In the seventh 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 1.68–1.82 Å. In the eighth 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 1.72–1.75 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+6.40+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn+6.40+ and one Se2+ atom. In the eleventh O2- site, O2- is bonded in a water-like geometry to one Mn+6.40+ and one Se2+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Mn+6.40+ and one Se2+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+6.40+ and one Se2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+6.40+ and one Se2+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+6.40+ and one Se2+ atom. In the twenty-fourth O2- site, O2- is bonded in a water-like geometry to one Mn+6.40+ and one Se2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnIn2(SeO3)4 by Materials Project

ZnIn2(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one ZnIn2(SeO3)4 sheet oriented in the (1, 0, 0) direction. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Zn–O bond distances ranging from 2.08–2.23 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of In–O bond distances ranging from 2.13–2.28 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one In3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one In3+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one In3+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent In3+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3(SeO3)4 by Materials Project

Cd3(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Cd3(SeO3)4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.28–2.73 Å. In the second Cd2+ site, Cd2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.32–2.43 Å. There are two inequivalent Se+4.50+ sites. In the first Se+4.50+ site, Se+4.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.76 Å. In the second Se+4.50+ site, Se+4.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one Se+4.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Se+4.50+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Cd2+ and one Se+4.50+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se+4.50+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cd2+ and one Se+4.50+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Cd2+ and one Se+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Mn(SeO3)2 by Materials Project

Li2Mn(SeO3)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Li2Mn(SeO3)2 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.05 Å. Mn2+ is bonded in a distorted octahedral geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.22 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.73 Å. O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(SeO3)4 by Materials Project

Na(SeO3)4 crystallizes in the monoclinic Pc space group. The structure is one-dimensional and consists of two Na(SeO3)4 ribbons oriented in the (1, 0, 0) direction. Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one SeO4 tetrahedra and an edgeedge with one SeO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.90 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share a cornercorner with one NaO6 octahedra and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Se–O bond distances ranging from 1.63–1.86 Å. In the second Se site, Se is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.62 Å) and two longer (1.63 Å) Se–O bond length. In the third 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. In the fourth Se site, Se is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.62 Å) and two longer (1.63 Å) Se–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the second O site, O is bonded in a distorted water-like geometry to one Na and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to 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 Na and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na and two Se atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Se atom. In the twelfth O site, O is bonded in a single-bond geometry to one Se 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 Pb(SeO3)2 by Materials Project

Pb(SeO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two Pb(SeO3)2 ribbons oriented in the (1, 0, 0) direction. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.38 Å. Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH3(SeO3)2 by Materials Project

KH3(SeO3)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two KH3(SeO3)2 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.83 Å. There are a spread of K–O bond distances ranging from 2.77–3.07 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. 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 (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to one K1+ and two O2- atoms. There is one shorter (1.08 Å) and one longer (1.42 Å) H–O bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.79 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KH3(SeO3)2 by Materials Project

KH3(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two KH3(SeO3)2 sheets oriented in the (0, 1, 0) direction. K1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The K–H bond length is 2.78 Å. There are a spread of K–O bond distances ranging from 2.80–3.14 Å. There are three 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 (1.01 Å) and one longer (1.68 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 (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one K1+ and two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.82 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.81 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one H1+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(SeO3)2 by Materials Project

La(SeO3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is two-dimensional and consists of two La(SeO3)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.51–2.80 Å. In the second La2+ site, La2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.85 Å. There are four 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 1.71–1.78 Å. In the second 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 1.71–1.77 Å. In the third 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 1.67–1.73 Å. In the fourth 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 1.68–1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three La2+ and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one La2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two La2+ and one Se5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La2+ and one Se5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two La2+ and one Se5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La2+ and one Se5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one La2+ and one Se5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La2+ and one Se5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two La2+ and one Se5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two La2+ and one Se5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Cu(SeO3)4 by Materials Project

CuGa2(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two CuGa2(SeO3)4 sheets oriented in the (0, 0, 1) direction. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Cu–O bond distances ranging from 2.00–2.48 Å. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ga–O bond distances ranging from 1.93–2.13 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.77 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Ga3+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Cu2+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+, one Ga3+, and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Cu(SeO3)4 by Materials Project

Gd2Cu(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.39–2.78 Å. Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (1.97 Å) Cu–O bond length. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.76 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Gd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Gd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Gd3+, one Cu2+, and one Se4+ atom.

36 MATERIALS SCIENCE↗