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Materials Data on Rb2Se3 by Materials Project

Rb2Se3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of Rb–Se bond distances ranging from 3.50–3.65 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.88 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to six Rb and one Se atom to form a mixture of distorted corner, edge, and face-sharing SeRb6Se pentagonal bipyramids. The Se–Se bond length is 2.42 Å. In the second Se site, Se is bonded in a 5-coordinate geometry to three Rb and two equivalent Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Se3 by Materials Project

Cs2Se3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of Cs–Se bond distances ranging from 3.64–3.83 Å. In the second Cs site, Cs is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Cs–Se bond distances ranging from 3.60–4.20 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 7-coordinate geometry to six Cs and one Se atom. The Se–Se bond length is 2.41 Å. In the second Se site, Se is bonded in a 5-coordinate geometry to three Cs and two equivalent Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Se3 by Materials Project

K2Se3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of K–Se bond distances ranging from 3.31–3.66 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven Se atoms. There are a spread of K–Se bond distances ranging from 3.38–3.51 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to three K and two equivalent Se atoms. Both Se–Se bond lengths are 2.43 Å. In the second Se site, Se is bonded to six K and one Se atom to form a mixture of distorted corner, edge, and face-sharing SeK6Se pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Ir2Se3 by Materials Project

Ir2Ge3Se3 is Spinel-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Ge and three equivalent Se atoms to form IrGe3Se3 octahedra that share corners with six equivalent IrGe3Se3 octahedra, corners with six equivalent GeIr2Se2 tetrahedra, and corners with six equivalent SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. All Ir–Ge bond lengths are 2.44 Å. All Ir–Se bond lengths are 2.52 Å. In the second Ir site, Ir is bonded to three Ge and three Se atoms to form IrGe3Se3 octahedra that share corners with six IrGe3Se3 octahedra, corners with six GeIr2Se2 tetrahedra, and corners with six SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are two shorter (2.42 Å) and one longer (2.44 Å) Ir–Ge bond lengths. There are a spread of Ir–Se bond distances ranging from 2.52–2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two equivalent Ir and two equivalent Se atoms to form distorted GeIr2Se2 tetrahedra that share corners with four IrGe3Se3 octahedra, corners with four GeIr2Se2 tetrahedra, corners with six SeGe2Ir2 tetrahedra, and an edgeedge with one GeIr2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are one shorter (2.56 Å) and one longer (2.74 Å) Ge–Se bond lengths. In the second Ge site, Ge is bonded to two Ir and two equivalent Se atoms to form distorted GeIr2Se2 tetrahedra that share corners with four equivalent IrGe3Se3 octahedra, corners with four GeIr2Se2 tetrahedra, corners with six SeGe2Ir2 tetrahedra, and an edgeedge with one GeIr2Se2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are one shorter (2.56 Å) and one longer (2.75 Å) Ge–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent Ir and two equivalent Ge atoms to form SeGe2Ir2 tetrahedra that share corners with four IrGe3Se3 octahedra, corners with four SeGe2Ir2 tetrahedra, corners with six GeIr2Se2 tetrahedra, and an edgeedge with one SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°. In the second Se site, Se is bonded to two Ir and two equivalent Ge atoms to form SeGe2Ir2 tetrahedra that share corners with four equivalent IrGe3Se3 octahedra, corners with four SeGe2Ir2 tetrahedra, corners with six GeIr2Se2 tetrahedra, and an edgeedge with one SeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir3Se8 by Materials Project

Ir3Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ir+3.33+ is bonded to six Se+1.25- atoms to form corner-sharing IrSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Ir–Se bond distances ranging from 2.51–2.53 Å. There are two inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Ir+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.49 Å. In the second Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to three equivalent Ir+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmY4Se5 by Materials Project

SmY4Se5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sm is bonded to six equivalent Se atoms to form SmSe6 octahedra that share corners with six equivalent YSe6 octahedra, edges with six equivalent SmSe6 octahedra, and edges with six equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Sm–Se bond lengths are 2.95 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six Se atoms to form YSe6 octahedra that share corners with three equivalent SmSe6 octahedra, corners with three equivalent YSe6 octahedra, edges with three equivalent SmSe6 octahedra, and edges with nine YSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.87 Å) and three longer (2.90 Å) Y–Se bond lengths. In the second Y site, Y is bonded to six Se atoms to form a mixture of edge and corner-sharing YSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.90 Å) and three longer (2.91 Å) Y–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded to three equivalent Sm and three equivalent Y atoms to form a mixture of edge and corner-sharing SeSm3Y3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se site, Se is bonded to six Y atoms to form a mixture of edge and corner-sharing SeY6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se site, Se is bonded to six equivalent Y atoms to form a mixture of edge and corner-sharing SeY6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BSe2 by Materials Project

BSe2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two BSe2 ribbons oriented in the (0, 1, 0) direction. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three Se+1.50- atoms. There are a spread of B–Se bond distances ranging from 1.94–1.97 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three Se+1.50- atoms. There is one shorter (1.93 Å) and two longer (1.97 Å) B–Se bond length. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a water-like geometry to two B3+ atoms. In the second Se+1.50- site, Se+1.50- is bonded in a water-like geometry to two B3+ atoms. In the third Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to one B3+ atom. In the fourth Se+1.50- site, Se+1.50- is bonded in a distorted single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd3(SeO3)4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr(TlSe)4 by Materials Project

Zr(TlSe)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.82 Å. In the second Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are a spread of Zr–Se bond distances ranging from 2.68–2.83 Å. In the third Zr4+ site, Zr4+ is bonded to six Se2- atoms to form ZrSe6 octahedra that share corners with four TlSe5 square pyramids, edges with two equivalent ZrSe6 octahedra, and edges with six TlSe5 square pyramids. There are two shorter (2.73 Å) and four longer (2.76 Å) Zr–Se bond lengths. 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 ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 14–18°. There are a spread of Tl–Se bond distances ranging from 3.03–3.46 Å. In the second Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 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 3.07–3.44 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 3.01–3.33 Å. In the fourth Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Tl–Se bond distances ranging from 3.05–3.50 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 3.03–3.42 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 3.02–3.46 Å. In the seventh Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, corners with two equivalent TlSe5 square pyramids, edges with three ZrSe6 octahedra, and edges with three TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Tl–Se bond distances ranging from 3.03–3.43 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 2.99–3.35 Å. In the ninth Tl1+ site, Tl1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.01–3.47 Å. In the tenth Tl1+ site, Tl1+ is bonded to five Se2- atoms to form distorted TlSe5 square pyramids that share corners with two ZrSe6 octahedra, edges with three ZrSe6 octahedra, and edges with four TlSe5 square pyramids. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Tl–Se bond distances ranging from 3.04–3.46 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. In the second Se2- site, Se2- is bonded to two equivalent Zr4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 5–19°. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Zr4+ and four Tl1+ atoms. In the fourth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form distorted SeZr2Tl4 octahedra that share corners with three SeZrTl5 octahedra and edges with six SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the sixth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form distorted SeZr2Tl4 octahedra that share corners with three SeZrTl5 octahedra and edges with eight SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to one Zr4+ and five Tl1+ atoms. In the eighth Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. In the ninth Se2- site, Se2- is bonded to one Zr4+ and five Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZrTl5 octahedra. The corner-sharing octahedra tilt angles range from 0–19°. In the tenth Se2- site, Se2- is bonded to two Zr4+ and four Tl1+ atoms to form a mixture of distorted edge and corner-sharing SeZr2Tl4 octahedra. The corner-sharing octahedra tilt angles range from 5–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSeO4 by Materials Project

RbSeO4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.34 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.54 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 (1.66 Å) and two longer (1.72 Å) Se–O bond length. 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 1.65–1.71 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Rb and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Rb and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Se atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three equivalent Rb and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti12Se16O3 by Materials Project

Ti12Se16O3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ti+3.17+ sites. In the first Ti+3.17+ site, Ti+3.17+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of Ti–Se bond distances ranging from 2.55–2.70 Å. In the second Ti+3.17+ site, Ti+3.17+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are two shorter (2.59 Å) and one longer (2.61 Å) Ti–Se bond lengths. The Ti–O bond length is 1.64 Å. In the third Ti+3.17+ site, Ti+3.17+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Ti–Se bond distances ranging from 2.56–2.73 Å. In the fourth Ti+3.17+ site, Ti+3.17+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Ti–Se bond distances ranging from 2.51–2.96 Å. The Ti–O bond length is 1.64 Å. In the fifth Ti+3.17+ site, Ti+3.17+ is bonded in a distorted single-bond geometry to four Se2- and one O2- atom. There are a spread of Ti–Se bond distances ranging from 2.59–3.12 Å. The Ti–O bond length is 1.66 Å. In the sixth Ti+3.17+ site, Ti+3.17+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Ti–Se bond distances ranging from 2.52–2.72 Å. In the seventh Ti+3.17+ site, Ti+3.17+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Ti–Se bond distances ranging from 2.53–2.75 Å. In the eighth Ti+3.17+ site, Ti+3.17+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of Ti–Se bond distances ranging from 2.56–2.73 Å. In the ninth Ti+3.17+ site, Ti+3.17+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Ti–Se bond distances ranging from 2.55–2.75 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ti+3.17+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Ti+3.17+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ti+3.17+ atoms. In the fourth Se2- site, Se2- is bonded to four Ti+3.17+ and one O2- atom to form distorted corner-sharing SeTi4O square pyramids. The Se–O bond length is 3.19 Å. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ti+3.17+ and one O2- atom. The Se–O bond length is 2.96 Å. In the sixth Se2- site, Se2- is bonded to four Ti+3.17+ atoms to form distorted corner-sharing SeTi4 trigonal pyramids. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ti+3.17+ atoms. In the eighth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Ti+3.17+ and two O2- atoms. There are one shorter (2.85 Å) and one longer (3.03 Å) Se–O bond lengths. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ti+3.17+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ti+3.17+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ti+3.17+ and one O2- atom. The Se–O bond length is 2.74 Å. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Ti+3.17+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Ti+3.17+ and one Se2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ti+3.17+ and four Se2- atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one Ti+3.17+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2MoSe2O11 by Materials Project

K2MoSe2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.81–3.39 Å. In the second K site, K is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.67–3.32 Å. Mo is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.23 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 1.69–1.80 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.83 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the second O site, O is bonded in a 3-coordinate geometry to one K, one Mo, and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Se atom. In the fifth O site, O is bonded in a distorted water-like geometry to three K atoms. In the sixth O site, O is bonded in a distorted water-like geometry to one K and one Se atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Mo, and one Se atom. In the tenth O site, O is bonded in a water-like geometry to one K and one O atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K, one Mo, and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSe3 by Materials Project

ThSe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ThSe3 sheet oriented in the (0, 0, 1) direction. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.33- atoms. There are a spread of Th–Se bond distances ranging from 2.98–3.06 Å. There are three inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded to four equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing SeTh4 trigonal pyramids. In the second Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one Se+1.33- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to two equivalent Th4+ and one Se+1.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(SeO8)3 by Materials Project

La2Se3O22O2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight water molecules and two La2Se3O22 sheets oriented in the (0, 1, 0) direction. In each La2Se3O22 sheet, La is bonded in a 5-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.31–3.27 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 (1.66 Å) and two longer (1.69 Å) Se–O bond length. 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 1.65–1.69 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one Se atom. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.28 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one Se atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Se atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one La and two O atoms. There is one shorter (1.26 Å) and one longer (2.02 Å) O–O bond length. In the sixth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one La and two O atoms. In the eighth O site, O is bonded in a water-like geometry to one La and one Se atom. In the ninth O site, O is bonded in a distorted L-shaped geometry to one La and one O atom. In the tenth O site, O is bonded in a 2-coordinate geometry to two equivalent La and one Se atom. In the eleventh O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3(Se2O7)2 by Materials Project

Zn3(Se2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.28 Å. In the second Zn2+ site, Zn2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.09–2.26 Å. There are two inequivalent Se+5.50+ sites. In the first 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 1.73–1.75 Å. 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 1.72–1.77 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Se+5.50+ and two equivalent O2- atoms. There are one shorter (2.13 Å) and one longer (2.17 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one Se+5.50+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Zn2+ and one Se+5.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+, one Se+5.50+, and one O2- atom. The O–O bond length is 2.29 Å. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Se+5.50+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Se+5.50+, and one O2- atom. The O–O bond length is 2.27 Å. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(SeO3)2 by Materials Project

Li(SeO3)2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of one Li(SeO3)2 sheet oriented in the (0, 1, 0) direction. Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent SeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.64–1.84 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.85 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Li and one Se atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Li and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Li and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn3Ir2Se3 by Materials Project

Ir2Sn3Se3 is Spinel-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Sn and three equivalent Se atoms to form IrSn3Se3 octahedra that share corners with six equivalent IrSn3Se3 octahedra, corners with six equivalent SnIr2Se2 tetrahedra, and corners with six equivalent SeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. All Ir–Sn bond lengths are 2.60 Å. All Ir–Se bond lengths are 2.56 Å. In the second Ir site, Ir is bonded to three Sn and three Se atoms to form IrSn3Se3 octahedra that share corners with six IrSn3Se3 octahedra, corners with six SnIr2Se2 tetrahedra, and corners with six SeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ir–Sn bond distances ranging from 2.59–2.61 Å. There are a spread of Ir–Se bond distances ranging from 2.54–2.59 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to two Ir and two equivalent Se atoms to form distorted SnIr2Se2 tetrahedra that share corners with four equivalent IrSn3Se3 octahedra, corners with four SnIr2Se2 tetrahedra, corners with six SeSn2Ir2 tetrahedra, and an edgeedge with one SnIr2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are one shorter (2.75 Å) and one longer (2.92 Å) Sn–Se bond lengths. In the second Sn site, Sn is bonded to two equivalent Ir and two equivalent Se atoms to form distorted SnIr2Se2 tetrahedra that share corners with four IrSn3Se3 octahedra, corners with four SnIr2Se2 tetrahedra, corners with six SeSn2Ir2 tetrahedra, and an edgeedge with one SnIr2Se2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–71°. There are one shorter (2.74 Å) and one longer (2.92 Å) Sn–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent Ir and two equivalent Sn atoms to form SeSn2Ir2 tetrahedra that share corners with four IrSn3Se3 octahedra, corners with four SeSn2Ir2 tetrahedra, corners with six SnIr2Se2 tetrahedra, and an edgeedge with one SeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–75°. In the second Se site, Se is bonded to two Ir and two equivalent Sn atoms to form SeSn2Ir2 tetrahedra that share corners with four equivalent IrSn3Se3 octahedra, corners with four SeSn2Ir2 tetrahedra, corners with six SnIr2Se2 tetrahedra, and an edgeedge with one SeSn2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 67–74°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VSb(SeO3)4 by Materials Project

VSb(SeO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. V5+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.03 Å) and two longer (2.06 Å) V–O bond lengths. Sb5+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.00 Å) and four longer (2.03 Å) Sb–O bond lengths. There are two inequivalent Se+3.50+ sites. In the first Se+3.50+ site, Se+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.82 Å) Se–O bond length. In the second Se+3.50+ site, Se+3.50+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.78 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Se+3.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Se+3.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.50+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sb5+ and one Se+3.50+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one Se+3.50+ atom.

36 MATERIALS SCIENCE↗