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DOE OSTI2020

Materials Data on Na6BSe5O21 by Materials Project

(Na6B(SeO4)5)2O2 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional and consists of four water molecules and one Na6B(SeO4)5 framework. In the Na6B(SeO4)5 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.78 Å. In the second Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share a cornercorner with one BO4 tetrahedra, corners with six SeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of Na–O bond distances ranging from 2.36–2.79 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with six SeO4 tetrahedra and an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. There are two inequivalent B sites. In the first B site, B is bonded to four equivalent O atoms to form BO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with four equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. All B–O bond lengths are 1.48 Å. In the second B site, B is bonded to four equivalent O atoms to form BO4 tetrahedra that share corners with four equivalent SeO4 tetrahedra. All B–O bond lengths are 1.48 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 corners with two equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Se–O bond distances ranging from 1.64–1.78 Å. In the second Se site, Se is bonded to four equivalent O atoms to form SeO4 tetrahedra that share corners with four equivalent NaO6 pentagonal pyramids. All Se–O bond lengths are 1.68 Å. In the third Se site, Se is bonded to four equivalent O atoms to form SeO4 tetrahedra that share corners with four equivalent NaO6 octahedra and corners with four equivalent NaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 45°. All Se–O bond lengths are 1.67 Å. In the fourth Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, and a cornercorner with one BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–69°. There are a spread of Se–O bond distances ranging from 1.65–1.78 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one Se atom. In the fourth O site, O is bonded to three Na and one Se atom to form distorted edge-sharing ONa3Se tetrahedra. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Se atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one B, and one Se atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Na and one Se atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one Se atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Na, one B, and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5H7(Se2O9)2 by Materials Project

Na5H7(Se2O9)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted 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 2.43–2.51 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted 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 2.43–2.59 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two NaO6 octahedra, corners with two SeO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Na–O bond distances ranging from 2.36–2.62 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SeO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with six SeO4 tetrahedra, and edges with two NaO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Na–O bond distances ranging from 2.34–2.63 Å. There are seven 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 (1.06 Å) and one longer (1.45 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 (1.03 Å) and one longer (1.55 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 0.98 Å. In the seventh H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. There are four inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Se–O bond distances ranging from 1.65–1.77 Å. In the third 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 43–69°. There are a spread of Se–O bond distances ranging from 1.65–1.75 Å. In the fourth 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 47–69°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate 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. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SeO4 by Materials Project

Li2SeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.60 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.73 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SeO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.26 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.15 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.44 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–1.94 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO4 tetrahedra and an edgeedge with one SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SeO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.52 Å. In the twelfth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–1.94 Å. There are six inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. 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 a cornercorner with one LiO4 tetrahedra. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. In the third Se6+ site, Se6+ 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 fourth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. In the fifth Se6+ site, Se6+ 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 sixth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a tetrahedral geometry to three 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 to three Li1+ and one Se6+ atom to form distorted edge-sharing OLi3Se tetrahedra. In the sixth O2- site, O2- is bonded in a distorted L-shaped geometry to one Li1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one O2- atom. The O–O bond length is 1.24 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Se6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the nineteenth O2- site, O2- is bonded in an L-shaped geometry to one Li1+ and one Se6+ atom. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Se6+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Se6+ atom. In the twenty-second O2- site, O2- is bonded to three Li1+ and one Se6+ atom to form edge-sharing OLi3Se tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Se6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSe3(NO4)3 by Materials Project

(Sc(SeO4)3)2(N2)3 crystallizes in the trigonal R3 space group. The structure is one-dimensional and consists of eighteen ammonia molecules and three Sc(SeO4)3 ribbons oriented in the (0, 0, 1) direction. In each Sc(SeO4)3 ribbon, there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.10 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SeO4 tetrahedra. All Sc–O bond lengths are 2.10 Å. There are two inequivalent Se2+ sites. In the first Se2+ site, Se2+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se2+ site, Se2+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two ScO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se2+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Se2+ 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 bent 150 degrees geometry to one Sc3+ and one Se2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ 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 single-bond geometry to one Se2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Se2O9 by Materials Project

Na6Se2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with three SeO4 tetrahedra, edges with two NaO6 octahedra, an edgeedge with one NaO6 pentagonal pyramid, and a faceface with one SeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–61°. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. In the second 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 2.19–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.82 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with three NaO6 octahedra, corners with two equivalent NaO6 pentagonal pyramids, corners with three SeO4 tetrahedra, edges with two NaO6 octahedra, and a faceface with one SeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–61°. There are a spread of Na–O bond distances ranging from 2.36–2.51 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.14–3.00 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.67 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 pentagonal pyramids that share corners with three NaO6 octahedra, a cornercorner with one NaO6 pentagonal pyramid, corners with three SeO4 tetrahedra, an edgeedge with one NaO6 octahedra, a faceface with one SeO6 octahedra, and a faceface with one NaO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 8–49°. There are a spread of Na–O bond distances ranging from 2.39–2.55 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.91 Å. There are four inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four NaO6 octahedra and corners with two equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 62–64°. There is three shorter (1.68 Å) and one longer (1.69 Å) Se–O bond length. 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 67–68°. All Se–O bond lengths are 1.68 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four NaO6 octahedra and corners with four equivalent NaO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 62–64°. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. In the fourth Se6+ site, Se6+ is bonded to six O2- atoms to form SeO6 octahedra that share faces with four NaO6 octahedra and faces with two equivalent NaO6 pentagonal pyramids. There are a spread of Se–O bond distances ranging from 1.84–1.88 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded to five Na1+ and one Se6+ atom to form a mixture of distorted face and corner-sharing ONa5Se octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to five Na1+ and one Se6+ atom to form a mixture of face and corner-sharing ONa5Se octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fourth O2- site, O2- is bonded to five Na1+ and one Se6+ atom to form a mixture of face and corner-sharing ONa5Se octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded to five Na1+ and one Se6+ atom to form a mixture of face and corner-sharing ONa5Se octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the twelfth O2- site, O2- is bonded to five Na1+ and one Se6+ atom to form a mixture of face and corner-sharing ONa5Se octahedra. The corner-sharing octahedra tilt angles range from 1–13°. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2SeO4 by Materials Project

Li2SeO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.39 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.41 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.69 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.09 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.69 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.74 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.32 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.09 Å) Li–O bond lengths. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.72 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.59 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.00–2.32 Å. There are six inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two LiO4 tetrahedra. 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 LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the fourth Se6+ site, Se6+ 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. In the fifth Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the sixth Se6+ site, Se6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one O2- atom. The O–O bond length is 1.25 Å. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one O2- atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Se6+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Se6+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one Se6+ atom. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the twentieth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one Se6+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one Se6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and one Se6+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Se6+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Li1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4PH5Se3O16 by Materials Project

Na4PH5Se3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent PO4 tetrahedra, corners with four SeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.35–2.67 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.63 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with two equivalent PO4 tetrahedra, corners with five SeO4 tetrahedra, and edges with two NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.75 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SeO4 tetrahedra, an edgeedge with one NaO6 octahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are five 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 single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.51 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 (1.03 Å) and one longer (1.54 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.42 Å) H–O bond length. There are three inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four NaO6 octahedra and corners with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Se–O bond distances ranging from 1.65–1.75 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with two equivalent NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Se–O bond distances ranging from 1.63–1.76 Å. In the third Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four NaO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded to three Na1+ and one Se6+ atom to form distorted edge-sharing ONa3Se tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H1+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one Se6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one H1+, and one Se6+ atom. In the fifteenth O2- site, O2- is bonded to three Na1+ and one Se6+ atom to form distorted edge-sharing ONa3Se trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one H1+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCr3Se2(SO6)4 by Materials Project

MgCr3Se2(SO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.13 Å. There are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.01 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.00 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 a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Se–O bond distances ranging from 1.64–1.69 Å. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the second S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–41°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There are a spread of S–O bond distances ranging from 1.45–1.52 Å. In the fourth S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–42°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMgCr3Se2(SO6)4 by Materials Project

LiMgCr3Se2(SO6)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.12 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. There are three inequivalent Cr+5.67+ sites. In the first Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.09 Å. In the second Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the third Cr+5.67+ site, Cr+5.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two SeO4 tetrahedra and corners with four SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.06 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 a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of Se–O bond distances ranging from 1.64–1.68 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is one shorter (1.64 Å) and three longer (1.67 Å) Se–O bond length. There are four inequivalent S4+ sites. In the first S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–44°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. In the second S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the third S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–45°. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. In the fourth S4+ site, S4+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr+5.67+ and one Se6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.67+, and one S4+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mg2+, and one S4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.67+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2Se3(NO6)2 by Materials Project

Mn2(SeO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Mn2(SeO4)3 framework. In the Mn2(SeO4)3 framework, there are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.06 Å) Mn–O bond lengths. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.06 Å) Mn–O bond lengths. Se is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one Se atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn7+ and one Se atom. In the third O2- site, O2- is bonded in a linear geometry to one Mn7+ and one Se atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2H12C2Se3(N3O8)2 by Materials Project

U2Se3O16(CN3H6)2 crystallizes in the monoclinic P2 space group. The structure is two-dimensional and consists of four guanidinium molecules and one U2Se3O16 sheet oriented in the (0, 1, 0) direction. In the U2Se3O16 sheet, there are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.48 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with five SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.46 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. In the second Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There is one shorter (1.64 Å) and three longer (1.69 Å) Se–O bond length. In the third Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.69 Å. In the fourth Se2- site, Se2- is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four UO7 pentagonal bipyramids. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se2- atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- 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 120 degrees geometry to one U6+ and one Se2- atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se2- atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se2- atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se2- atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSe2O9 by Materials Project

(Cd(SeO4)2)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two Cd(SeO4)2 sheets oriented in the (0, 0, 1) direction. In each Cd(SeO4)2 sheet, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.28–2.35 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 three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Se–O bond distances ranging from 1.67–1.72 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Se–O bond distances ranging from 1.67–1.71 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cd and one Se atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cd 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 Cd and one Se atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cd and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cd 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 Cd and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2BeH4(SeO5)2 by Materials Project

K2BeH4(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share a cornercorner with one BeO4 tetrahedra, corners with five SeO4 tetrahedra, an edgeedge with one SeO4 tetrahedra, and faces with two equivalent KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.76–3.09 Å. In the second 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 2.69–3.16 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share a cornercorner with one KO7 pentagonal bipyramid and corners with two SeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.66 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 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 two equivalent KO7 pentagonal bipyramids and a cornercorner with one BeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.65–1.72 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent KO7 pentagonal bipyramids, a cornercorner with one BeO4 tetrahedra, and an edgeedge with one KO7 pentagonal bipyramid. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Be2+, and one Se6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Be2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, two H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Be2+, and one Se6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Se2O7 by Materials Project

Na2Se2O7 crystallizes in the triclinic P-1 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 an edgeedge with one NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.45–2.48 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–3.06 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 three equivalent NaO6 octahedra and a cornercorner with one SeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Se–O bond distances ranging from 1.64–1.81 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent NaO6 octahedra and a cornercorner with one SeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Se–O bond distances ranging from 1.64–1.87 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three 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 distorted trigonal planar geometry to two Na1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Se6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mg2Fe2Se3(SO8)3 by Materials Project

Na2Mg2Fe2Se3(SO8)3 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.50 Å) and three longer (2.58 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.50 Å) and three longer (2.60 Å) Na–O bond lengths. 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 three equivalent SeO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.12 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent SeO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are three shorter (2.06 Å) and three longer (2.11 Å) Mg–O bond lengths. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent SeO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.06 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent SeO4 tetrahedra and corners with three equivalent SO4 tetrahedra. There are three shorter (1.97 Å) and three longer (2.06 Å) Fe–O bond lengths. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two MgO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–44°. There is two shorter (1.65 Å) and two longer (1.68 Å) Se–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two MgO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4UC2Se2O15 by Materials Project

K4UC2Se2O15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.24 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 2.74–3.11 Å. In the third K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid, corners with two equivalent KO7 pentagonal bipyramids, corners with two equivalent SeO4 tetrahedra, and an edgeedge with one SeO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.77–3.12 Å. In the fourth 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 2.75–3.21 Å. U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one KO7 pentagonal bipyramid and corners with three SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.42 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–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 a cornercorner with one UO7 pentagonal bipyramid, corners with two equivalent KO7 pentagonal bipyramids, and an edgeedge with one KO7 pentagonal bipyramid. 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 two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one U6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one U6+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Se6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one U6+, and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one U6+, and one Se6+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U6+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one U6+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to two K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(SeO5)2 by Materials Project

Sc(SeO4)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one Sc(SeO4)2 sheet oriented in the (0, 0, 1) direction. In the Sc(SeO4)2 sheet, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are two shorter (2.09 Å) and four longer (2.12 Å) Sc–O bond lengths. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sc and one Se atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sc 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 150 degrees geometry to one Sc and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCu2H2(SeO5)2 by Materials Project

NaCu2H2(SeO5)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Na1+ is bonded to eight O2- atoms to form distorted NaO8 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 Na–O bond distances ranging from 2.56–2.77 Å. Cu+2.50+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SeO4 tetrahedra, edges with two equivalent NaO8 hexagonal bipyramids, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.40 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent NaO8 hexagonal bipyramids, corners with four equivalent CuO6 octahedra, and an edgeedge with one NaO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–58°. 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 4-coordinate geometry to one Na1+, two equivalent Cu+2.50+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cu+2.50+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu+2.50+ and one H1+ atom.

36 MATERIALS SCIENCE↗