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DOE OSTI2020

Materials Data on Na4SeO5 by Materials Project

Na4SeO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, corners with two equivalent SeO5 trigonal bipyramids, edges with nine NaO6 octahedra, an edgeedge with one SeO5 square pyramid, and an edgeedge with one SeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 12–33°. There are a spread of Na–O bond distances ranging from 2.34–2.80 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, a cornercorner with one SeO5 square pyramid, a cornercorner with one SeO5 trigonal bipyramid, edges with nine NaO6 octahedra, and edges with two equivalent SeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–36°. There are a spread of Na–O bond distances ranging from 2.40–2.78 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, corners with two equivalent SeO5 square pyramids, edges with ten NaO6 octahedra, and edges with two equivalent SeO5 square pyramids. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Na–O bond distances ranging from 2.32–2.93 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four NaO6 octahedra, corners with four equivalent SeO5 square pyramids, corners with two equivalent SeO5 trigonal bipyramids, and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Na–O bond distances ranging from 2.40–2.77 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, edges with nine NaO6 octahedra, edges with two equivalent SeO5 square pyramids, and an edgeedge with one SeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–28°. There are a spread of Na–O bond distances ranging from 2.34–2.46 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six NaO6 octahedra, a cornercorner with one SeO5 square pyramid, a cornercorner with one SeO5 trigonal bipyramid, edges with eight NaO6 octahedra, an edgeedge with one SeO5 square pyramid, and an edgeedge with one SeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. In the seventh Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, corners with two equivalent SeO5 trigonal bipyramids, edges with nine NaO6 octahedra, and edges with two equivalent SeO5 square pyramids. The corner-sharing octahedra tilt angles range from 10–34°. There are a spread of Na–O bond distances ranging from 2.29–2.91 Å. In the eighth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four NaO6 octahedra, corners with two equivalent SeO5 square pyramids, edges with ten NaO6 octahedra, and edges with two equivalent SeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 15–27°. There are a spread of Na–O bond distances ranging from 2.29–2.85 Å. In the ninth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with five NaO6 octahedra, a cornercorner with one SeO5 square pyramid, a cornercorner with one SeO5 trigonal bipyramid, edges with nine NaO6 octahedra, an edgeedge with one SeO5 square pyramid, and an edgeedge with one SeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–35°. There are a spread of Na–O bond distances ranging from 2.33–2.64 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to five O2- atoms to form SeO5 trigonal bipyramids that share corners with eight NaO6 octahedra and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 3–72°. There are a spread of Se–O bond distances ranging from 1.74–1.82 Å. In the second Se6+ site, Se6+ is bonded to five O2- atoms to form SeO5 square pyramids that share corners with eight NaO6 octahedra and edges with eight NaO6 octahedra. The corner-sharing octahedra tilt angles range from 2–72°. There are a spread of Se–O bond distances ranging from 1.75–1.83 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Se6+ atom to form ONa5Se octahedra that share a cornercorner with one ONa5Se octahedra, a cornercorner with one ONa4Se trigonal bipyramid, an edgeedge with one ONa5Se octahedra, and an edgeedge with one ONa4Se trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded to four Na1+ and one Se6+ atom to form distorted ONa4Se trigonal bipyramids that share corners with four ONa4Se trigonal bipyramids and edges with two equivalent ONa5Se octahedra. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom. In the seventh O2- site, O2- is bonded to five Na1+ and one Se6+ atom to form distorted ONa5Se octahedra that share edges with two ONa5Se octahedra and edges with two equivalent ONa4Se trigonal bipyramids. In the eighth O2- site, O2- is bonded to four Na1+ and one Se6+ atom to form distorted ONa4Se trigonal bipyramids that share a cornercorner with one ONa5Se octahedra, corners with four ONa4Se trigonal bipyramids, and an edgeedge with one ONa5Se octahedra. The corner-sharing octahedral tilt angles are 19°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Na1+ and one Se6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SeO4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SeO3 by Materials Project

Na2SeO3 crystallizes in the monoclinic P2_1/c 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 a mixture of distorted edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–34°. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NaO6 octahedra. The corner-sharing octahedra tilt angles range from 16–34°. There are a spread of Na–O bond distances ranging from 2.39–2.75 Å. 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one Se4+ atom to form distorted ONa3Se trigonal pyramids that share corners with two equivalent ONa5Se octahedra, corners with two equivalent ONa3Se trigonal pyramids, and edges with three equivalent ONa5Se octahedra. The corner-sharing octahedra tilt angles range from 82–87°. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one Se4+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Se4+ atom to form distorted ONa5Se octahedra that share corners with four equivalent ONa5Se octahedra, corners with two equivalent ONa3Se trigonal pyramids, edges with two equivalent ONa5Se octahedra, and edges with three equivalent ONa3Se trigonal pyramids. The corner-sharing octahedra tilt angles range from 1–16°.

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 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 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 NaSeO3 by Materials Project

NaSeO3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaSeO3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with three equivalent NaO6 octahedra, corners with two equivalent NaO5 trigonal bipyramids, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 63–79°. There are a spread of Na–O bond distances ranging from 2.36–2.50 Å. In the second Na site, Na is bonded to six O atoms to form a mixture of distorted edge and corner-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.73 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.69 Å) and one longer (1.70 Å) Se–O bond length. 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 1.67–1.70 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Na and one Se atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to two Na and one Se atom. In the third O site, O is bonded to three Na and one Se atom to form distorted corner-sharing ONa3Se tetrahedra. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. 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 bent 150 degrees geometry to one Na and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SeO9 by Materials Project

Na2SeO9 crystallizes in the tetragonal P4_322 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.98 Å. In the second Na site, Na is bonded in a see-saw-like geometry to four O atoms. There are two shorter (2.40 Å) and two longer (2.44 Å) Na–O bond lengths. Se is bonded in a water-like geometry to four O atoms. There are two shorter (1.68 Å) and two longer (2.58 Å) Se–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.26 Å. In the third O site, O is bonded in a rectangular see-saw-like geometry to two equivalent Na and two equivalent O atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one Se and one O atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SeO5 by Materials Project

Na2SeO5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.10 Å) and four longer (2.61 Å) Na–O bond lengths. In the second Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four equivalent O atoms. All Na–O bond lengths are 2.36 Å. Se is bonded in a distorted square pyramidal geometry to five O atoms. There is one shorter (1.67 Å) and four longer (2.13 Å) Se–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Na and one Se atom. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Se, and one O atom. The O–O bond length is 1.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(SeO3)2 by Materials Project

Na(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in an octahedral geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.47 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the second O site, O is bonded in a bent 120 degrees 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSeO3 by Materials Project

NaSeO3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two NaSeO3 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.96 Å. In the second Na site, Na is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.50 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.74 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.66 Å) and one longer (2.13 Å) Se–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent Na and one Se atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Na and one Se atom. In the third O site, O is bonded to three Na and one Se atom to form distorted corner-sharing ONa3Se trigonal pyramids. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na 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 Na(SeO3)2 by Materials Project

Na(SeO3)2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.90 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–2.49 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.82 Å. There are six 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 bent 120 degrees geometry to one Na and two Se atoms. In the third O site, O is bonded in a linear geometry to one Na and one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Se atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Na and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2SeO9 by Materials Project

Na2SeO9 crystallizes in the tetragonal P4_122 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.30–2.62 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are two shorter (2.53 Å) and four longer (2.57 Å) Na–O bond lengths. Se is bonded in a see-saw-like geometry to four O atoms. There is two shorter (1.71 Å) and two longer (2.06 Å) Se–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two equivalent Na and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.27 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Se atoms. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Na and one O atom. The O–O bond length is 1.25 Å. In the fifth O site, O is bonded in a trigonal planar geometry to two equivalent Na and one O atom.

36 MATERIALS SCIENCE↗