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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 Cs2GeSe4 by Materials Project

Cs2GeSe4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.80–3.95 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.05 Å. Ge4+ is bonded in a tetrahedral geometry to four Se+1.50- atoms. There are a spread of Ge–Se bond distances ranging from 2.31–2.45 Å. There are three inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to four Cs1+ and one Ge4+ atom. In the second Se+1.50- site, Se+1.50- is bonded in a 6-coordinate geometry to five Cs1+ and one Ge4+ atom. In the third Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to five Cs1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U7(Se6O)2 by Materials Project

U7(Se6O)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a distorted single-bond geometry to eight Se2- and one O2- atom. There are a spread of U–Se bond distances ranging from 2.87–3.13 Å. The U–O bond length is 2.19 Å. In the second U4+ site, U4+ is bonded in a distorted single-bond geometry to eight Se2- and one O2- atom. There are a spread of U–Se bond distances ranging from 2.87–3.12 Å. The U–O bond length is 2.19 Å. In the third U4+ site, U4+ is bonded in a distorted single-bond geometry to eight Se2- and one O2- atom. There are a spread of U–Se bond distances ranging from 2.87–3.14 Å. The U–O bond length is 2.18 Å. In the fourth U4+ site, U4+ is bonded in a distorted single-bond geometry to eight Se2- and one O2- atom. There are a spread of U–Se bond distances ranging from 2.93–3.11 Å. The U–O bond length is 2.24 Å. In the fifth U4+ site, U4+ is bonded in a distorted single-bond geometry to eight Se2- and one O2- atom. There are a spread of U–Se bond distances ranging from 2.93–3.12 Å. The U–O bond length is 2.20 Å. In the sixth U4+ site, U4+ is bonded in a distorted single-bond geometry to eight Se2- and one O2- atom. There are a spread of U–Se bond distances ranging from 2.93–3.13 Å. The U–O bond length is 2.20 Å. In the seventh U4+ site, U4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–3.16 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U4+ atoms to form distorted corner-sharing SeU4 tetrahedra. In the second Se2- site, Se2- is bonded to four U4+ atoms to form distorted corner-sharing SeU4 tetrahedra. In the third Se2- site, Se2- is bonded to four U4+ atoms to form distorted corner-sharing SeU4 tetrahedra. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U4+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U4+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U4+ atoms. In the seventh Se2- site, Se2- is bonded in a 7-coordinate geometry to five U4+ and two equivalent O2- atoms. Both Se–O bond lengths are 3.00 Å. In the eighth Se2- site, Se2- is bonded in a 7-coordinate geometry to five U4+ and two equivalent O2- atoms. Both Se–O bond lengths are 2.99 Å. In the ninth Se2- site, Se2- is bonded in a 7-coordinate geometry to five U4+ and two equivalent O2- atoms. Both Se–O bond lengths are 3.02 Å. In the tenth Se2- site, Se2- is bonded in a 7-coordinate geometry to five U4+ and two equivalent O2- atoms. Both Se–O bond lengths are 3.04 Å. In the eleventh Se2- site, Se2- is bonded in a 7-coordinate geometry to five U4+ and two equivalent O2- atoms. Both Se–O bond lengths are 3.04 Å. In the twelfth Se2- site, Se2- is bonded in a 7-coordinate geometry to five U4+ and two equivalent O2- atoms. Both Se–O bond lengths are 3.04 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three U4+ and six Se2- atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three U4+ and six Se2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf(TlSe)4 by Materials Project

Hf(TlSe)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with three TlSe5 square pyramids, edges with two HfSe6 octahedra, and edges with six TlSe5 square pyramids. There are a spread of Hf–Se bond distances ranging from 2.66–2.78 Å. In the second Hf4+ site, Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two HfSe6 octahedra, and edges with four TlSe5 square pyramids. There are a spread of Hf–Se bond distances ranging from 2.65–2.79 Å. In the third Hf4+ site, Hf4+ is bonded to six Se2- atoms to form HfSe6 octahedra that share corners with two equivalent TlSe5 square pyramids, edges with two equivalent HfSe6 octahedra, and edges with four TlSe5 square pyramids. There are a spread of Hf–Se bond distances ranging from 2.70–2.74 Å. There are ten inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two equivalent HfSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three HfSe6 octahedra, and an edgeedge with one TlSe5 square pyramid. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Tl–Se bond distances ranging from 3.02–3.49 Å. In the second Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two HfSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three HfSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Tl–Se bond distances ranging from 3.08–3.48 Å. In the third Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.01–3.34 Å. In the fourth Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two HfSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three HfSe6 octahedra, and edges with two TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Tl–Se bond distances ranging from 3.05–3.53 Å. In the fifth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.46 Å. In the sixth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.02–3.51 Å. In the seventh Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two HfSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three HfSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Tl–Se bond distances ranging from 3.03–3.45 Å. In the eighth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.00–3.36 Å. In the ninth Tl1+ site, Tl1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.01–3.50 Å. In the tenth Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.05–3.50 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Hf4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeHf2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Hf4+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded to two Hf4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeHf2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the sixth Se2- site, Se2- is bonded to two Hf4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeHf2Tl4 octahedra. The corner-sharing octahedral tilt angles are 12°. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Hf4+ and five Tl1+ atoms. In the ninth Se2- site, Se2- is bonded to one Hf4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeHfTl5 octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Hf4+ and four Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2AsSe by Materials Project

U2AsSe is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are six inequivalent U sites. In the first U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the second U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the third U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the fourth U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the fifth U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. In the sixth U site, U is bonded to three equivalent As and three equivalent Se atoms to form a mixture of edge and corner-sharing UAs3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.87 Å) and two longer (2.89 Å) U–As bond lengths. There are one shorter (2.88 Å) and two longer (2.89 Å) U–Se bond lengths. As is bonded to six U atoms to form AsU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four equivalent AsU6 octahedra, edges with four equivalent AsU6 octahedra, and edges with eight equivalent SeU6 octahedra. The corner-sharing octahedral tilt angles are 0°. Se is bonded to six U atoms to form SeU6 octahedra that share corners with two equivalent AsU6 octahedra, corners with four equivalent SeU6 octahedra, edges with four equivalent SeU6 octahedra, and edges with eight equivalent AsU6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaIn(MoSe)6 by Materials Project

NaIn(MoSe)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Na is bonded in a trigonal planar geometry to three equivalent Se atoms. All Na–Se bond lengths are 2.96 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.74 Å. There are a spread of Mo–Se bond distances ranging from 2.63–2.71 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. Both Mo–Mo bond lengths are 2.67 Å. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In is bonded in a trigonal planar geometry to three equivalent Se atoms. All In–Se bond lengths are 3.01 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to one Na and four Mo atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(MoSe)3 by Materials Project

In(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are two shorter (2.68 Å) and four longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.71 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are one shorter (2.68 Å) and two longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.71 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.64–2.71 Å. In is bonded in a trigonal planar geometry to three Se atoms. All In–Se bond lengths are 3.09 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the second Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2AsSe4O3 by Materials Project

Ba2AsSe4O3 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ba2AsSe4O3 sheet oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 3-coordinate geometry to two equivalent Se and three O2- atoms. There are one shorter (3.33 Å) and one longer (3.42 Å) Ba–Se bond lengths. There are one shorter (2.59 Å) and two longer (2.84 Å) Ba–O bond lengths. As2+ is bonded in a trigonal non-coplanar geometry to three Se atoms. There are one shorter (2.43 Å) and two longer (2.48 Å) As–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to four equivalent Ba2+ and one As2+ atom. In the second Se site, Se is bonded in a distorted single-bond geometry to one As2+ atom. In the third Se site, Se is bonded in a single-bond geometry to one O2- atom. The Se–O bond length is 1.76 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Se atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one O2- atom. The O–O bond length is 1.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(SeO4)2 by Materials Project

Sm(SeO3)2O2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one Sm(SeO3)2 framework. In the Sm(SeO3)2 framework, Sm is bonded to seven O atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent SeO4 tetrahedra and edges with two equivalent SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.34–2.50 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 are a spread of Se–O bond distances ranging from 1.70–1.76 Å. In the second Se site, Se is bonded to four O atoms to form distorted SeO4 tetrahedra that share corners with two equivalent SmO7 pentagonal bipyramids and corners with two equivalent SeO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.69–2.44 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and one Se atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent Sm and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Sm and one Se atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Se atoms. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sm and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sm 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 Sm2Se3O20 by Materials Project

Sm2Se3O20 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Sm2Se3O20 sheets oriented in the (0, 1, 0) direction. Sm is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sm–O bond distances ranging from 2.34–2.60 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.67 Å) and two longer (1.71 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.66 Å) and three longer (1.68 Å) Se–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sm and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sm 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 single-bond geometry to one Sm atom. In the fifth O site, O is bonded in a single-bond geometry to one Sm atom. In the sixth O site, O is bonded in a single-bond geometry to one Se atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Sm atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Sm and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Sm atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Sm and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb(SeO3)2 by Materials Project

Rb(SeO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.31 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal planar geometry to three O atoms. All Se–O bond lengths are 1.65 Å. In the second Se site, 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 six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two equivalent Rb and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Eu2(SiSe3)2 by Materials Project

Na3Eu2(SiSe3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four equivalent Se atoms. All Na–Se bond lengths are 3.03 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se atoms. There are a spread of Na–Se bond distances ranging from 3.03–3.14 Å. Eu+2.50+ is bonded to six Se atoms to form EuSe6 octahedra that share corners with six equivalent SiSiSe3 tetrahedra and edges with three equivalent EuSe6 octahedra. There are two shorter (3.09 Å) and four longer (3.10 Å) Eu–Se bond lengths. Si4- is bonded to one Si4- and three Se atoms to form distorted SiSiSe3 tetrahedra that share corners with six equivalent EuSe6 octahedra. The corner-sharing octahedral tilt angles are 76°. The Si–Si bond length is 2.36 Å. There are one shorter (2.35 Å) and two longer (2.36 Å) Si–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to three Na1+, two equivalent Eu+2.50+, and one Si4- atom. In the second Se site, Se is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Eu+2.50+, and one Si4- atom.

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 LiIn(MoSe)6 by Materials Project

LiIn(MoSe)6 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to three equivalent Se atoms. All Li–Se bond lengths are 2.80 Å. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.75 Å. There are a spread of Mo–Se bond distances ranging from 2.63–2.70 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. Both Mo–Mo bond lengths are 2.68 Å. There are a spread of Mo–Se bond distances ranging from 2.61–2.73 Å. In is bonded in a trigonal planar geometry to three equivalent Se atoms. All In–Se bond lengths are 2.94 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to one Li and four Mo atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBi3Se5 by Materials Project

RbBi3Se5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–3.85 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.55–4.10 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–3.73 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.83–3.21 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–68°. There are a spread of Bi–Se bond distances ranging from 2.85–3.16 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Bi–Se bond distances ranging from 2.90–3.06 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–68°. There are a spread of Bi–Se bond distances ranging from 2.87–3.07 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Bi–Se bond distances ranging from 2.77–3.20 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.74–3.30 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of Bi–Se bond distances ranging from 2.83–3.16 Å. In the eighth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form edge-sharing BiSe6 octahedra. There are two shorter (2.97 Å) and four longer (2.98 Å) Bi–Se bond lengths. In the ninth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. There are a spread of Bi–Se bond distances ranging from 2.82–3.17 Å. In the tenth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two shorter (2.94 Å) and four longer (2.97 Å) Bi–Se bond lengths. There are fifteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form SeRbBi4 trigonal bipyramids that share corners with two equivalent SeBi6 octahedra, a cornercorner with one SeRb2Bi3 square pyramid, corners with four SeRb2Bi3 trigonal bipyramids, and edges with five SeRbBi5 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second Se2- site, Se2- is bonded to one Rb1+ and five Bi3+ atoms to form distorted SeRbBi5 octahedra that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with four SeRbBi5 octahedra, edges with two equivalent SeRb2Bi3 square pyramids, and edges with three SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent Bi3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with four SeRb2Bi3 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, edges with three SeRb2Bi3 square pyramids, and edges with three SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. In the sixth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeRbBi5 octahedra, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with six SeRbBi5 octahedra, and edges with five SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 1°. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Bi3+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Rb1+ and two equivalent Bi3+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing SeRb2Bi3 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi3+ atoms. In the eleventh Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share corners with four SeRb2Bi3 square pyramids, a cornercorner with one SeRbBi4 trigonal bipyramid, edges with two equivalent SeRbBi5 octahedra, and edges with four SeRb2Bi3 square pyramids. In the twelfth Se2- site, Se2- is bonded to two Rb1+ and three Bi3+ atoms to form SeRb2Bi3 trigonal bipyramids that share corners with two equivalent SeBi6 octahedra, a cornercorner with one SeRb2Bi3 square pyramid, corners with six SeRb2Bi3 trigonal bipyramids, edges with three equivalent SeBi6 octahedra, and edges with two equivalent SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the thirteenth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form distorted SeRb2Bi3 square pyramids that share corners with two equivalent SeRbBi5 octahedra, corners with four SeRb2Bi3 square pyramids, a cornercorner with one SeRb2Bi3 trigonal bipyramid, edges with two equivalent SeBi6 octahedra, and edges with four SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 52°. In the fourteenth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeRb2Bi3 square pyramid, corners with two equivalent SeRb2Bi3 trigonal bipyramids, edges with four equivalent SeBi6 octahedra, edges with four SeRb2Bi3 square pyramids, and edges with three equivalent SeRb2Bi3 trigonal bipyramids. In the fifteenth Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form distorted SeRbBi4 trigonal bipyramids that share corners with two equivalent SeRbBi5 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with four SeRb2Bi3 trigonal bipyramids, edges with three SeRbBi5 octahedra, and edges with two equivalent SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGa2(Se2O7)2 by Materials Project

CsGa2(Se2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.60 Å. Ga+2.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ga–O bond distances ranging from 1.96–2.04 Å. There are two inequivalent Se+5.50+ sites. In the first Se+5.50+ site, Se+5.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. In the second Se+5.50+ site, Se+5.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.74 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga+2.50+ and one Se+5.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Ga+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Ga+2.50+, and one Se+5.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Pd(SeO3)4 by Materials Project

Bi2Pd(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pd4+ is bonded in a square co-planar geometry to four O2- atoms. All Pd–O bond lengths are 2.04 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.87 Å. There are two inequivalent Se+3.50+ sites. In the first Se+3.50+ site, Se+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.77 Å) Se–O bond length. In the second Se+3.50+ site, Se+3.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se+3.50+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Pd4+, one Bi3+, and one Se+3.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one Se+3.50+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Bi3+ and one Se+3.50+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one Pd4+ and one Se+3.50+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Bi3+ and one Se+3.50+ atom.

36 MATERIALS SCIENCE↗