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Materials Data on NaPr(SeO5)2 by Materials Project

NaPr(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.85 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 1.66–1.71 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 1.66–1.68 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na, one Pr, and one Se atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Pr, and one Se atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Pr, and one Se atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and 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 single-bond geometry to one Pr atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Pr, and one Se atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Pr, and one Se atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Pr, and one Se atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Pr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(MoSe)3 by Materials Project

Ba(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of Ba–Se bond distances ranging from 3.43–3.49 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.68–2.75 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.68–2.75 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are two shorter (2.68 Å) and two longer (2.74 Å) Mo–Se bond lengths. There are three inequivalent Se sites. In the first Se site, Se is bonded to three equivalent Ba and four Mo atoms to form a mixture of distorted corner, edge, and face-sharing SeBa3Mo4 hexagonal pyramids. In the second Se site, Se is bonded to three equivalent Ba and four Mo atoms to form a mixture of distorted corner, edge, and face-sharing SeBa3Mo4 hexagonal pyramids. In the third Se site, Se is bonded to three equivalent Ba and four Mo atoms to form a mixture of distorted corner, edge, and face-sharing SeBa3Mo4 hexagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLa(SeO5)2 by Materials Project

NaLa(SeO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.96 Å. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.39–2.85 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 one shorter (1.66 Å) and three longer (1.68 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 1.66–1.70 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Se atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one La, and one Se atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one La, 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 3-coordinate geometry to one Na, one La, and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one La atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Na, one La, and one Se atom. In the eighth O site, O is bonded in a single-bond geometry to one La atom. In the ninth O site, O is bonded in a 2-coordinate geometry to one Na, one La, and one Se atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one La, and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Cd(SeO5)2 by Materials Project

K2Cd(SeO5)2 crystallizes in the triclinic P-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 O atoms. There are a spread of K–O bond distances ranging from 2.70–3.16 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.78–3.20 Å. Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four SeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.49 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 CdO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the second O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Cd, and one Se atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent K, one Cd, and one Se atom. In the fifth O site, O is bonded to two K, one Cd, and one Se atom to form a mixture of distorted corner and edge-sharing OK2CdSe tetrahedra. In the sixth O site, O is bonded to two K, one Cd, and one Se atom to form a mixture of distorted corner and edge-sharing OK2CdSe tetrahedra. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one Se atom. In the ninth O site, O is bonded in a single-bond geometry to one Cd atom. In the tenth O site, O is bonded in a water-like geometry to one K and one Cd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Mo6Se2O33 by Materials Project

K4Mo6Se2O33 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.80–3.37 Å. In the second K site, K is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.81–2.86 Å. In the third K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.73–3.44 Å. In the fourth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.74–3.04 Å. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.40 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.39 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.39 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.39 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.35 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.34 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 1.64–1.70 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 1.64–1.70 Å. There are thirty-three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the third O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the fifth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to three Mo atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Se atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Se atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Mo, and one Se atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to three Mo atoms. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one K, one Mo, and one Se atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one K, one Mo, and one Se atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one K and two O atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) O–O bond length. In the twentieth O site, O is bonded in a distorted L-shaped geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one K and one O atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to one K and one O atom. In the twenty-third O site, O is bonded in a single-bond geometry to one O atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to two K and one Mo atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to two K and one Mo atom. In the twenty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one Mo atom. In the twenty-ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirtieth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-first O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-second O site, O is bonded in a single-bond geometry to one Mo atom. In the thirty-third O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSeO4 by Materials Project

KSeO4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.76–3.29 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.75–3.18 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 1.65–1.72 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 1.67–1.69 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K and one Se atom. In the second O site, O is bonded in a 1-coordinate geometry to three K and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one Se atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two K and one Se atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three K and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one Se atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two K and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two K and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(MoSe)3 by Materials Project

Cs(MoSe)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cs is bonded in a 9-coordinate geometry to nine Se atoms. There are a spread of Cs–Se bond distances ranging from 3.81–3.92 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a 7-coordinate geometry to three equivalent Cs and four Mo atoms. In the second Se site, Se is bonded in a 7-coordinate geometry to three equivalent Cs and four Mo atoms. In the third Se site, Se is bonded in a 7-coordinate geometry to three equivalent Cs and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdSe2O9 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U(SeO6)2 by Materials Project

Rb2U(SeO6)2 crystallizes in the orthorhombic Pna2_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 O atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.38 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.89–3.42 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with four SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.45 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 UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. In the second Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one Se atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Rb atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one U, and one Se atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Rb, one U, and one Se atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Rb, one U, and one Se atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Rb and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a single-bond geometry to three Rb and one U atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Se atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Rb and one U atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Rb and one Se atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Rb and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3PSe16 by Materials Project

K3PSe16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to twelve equivalent Se+0.50- atoms to form corner-sharing KSe12 cuboctahedra. All K–Se bond lengths are 3.82 Å. In the second K1+ site, K1+ is bonded to twelve Se+0.50- atoms to form KSe12 cuboctahedra that share corners with six equivalent KSe12 cuboctahedra, edges with six equivalent KSe12 cuboctahedra, and faces with two equivalent PSe4 tetrahedra. There are six shorter (3.58 Å) and six longer (3.80 Å) K–Se bond lengths. P5+ is bonded to four equivalent Se+0.50- atoms to form PSe4 tetrahedra that share faces with four equivalent KSe12 cuboctahedra. All P–Se bond lengths are 2.24 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Se+0.50- atoms. Both Se–Se bond lengths are 2.41 Å. In the second Se+0.50- site, Se+0.50- is bonded in a distorted single-bond geometry to three equivalent K1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Se3O4 by Materials Project

La4Se3O4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four Se+1.33- and four O2- atoms. There are two shorter (3.23 Å) and two longer (3.37 Å) La–Se bond lengths. There are three shorter (2.41 Å) and one longer (2.43 Å) La–O bond lengths. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent Se+1.33- and four O2- atoms. All La–Se bond lengths are 3.22 Å. There are two shorter (2.40 Å) and two longer (2.43 Å) La–O bond lengths. In the third La3+ site, La3+ is bonded in a 6-coordinate geometry to two equivalent Se+1.33- and four O2- atoms. Both La–Se bond lengths are 3.24 Å. There are two shorter (2.36 Å) and two longer (2.40 Å) La–O bond lengths. There are two inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a 4-coordinate geometry to four La3+ and one Se+1.33- atom. The Se–Se bond length is 2.55 Å. In the second Se+1.33- site, Se+1.33- is bonded in a 6-coordinate geometry to six La3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl9SbSe6 by Materials Project

Tl9SbSe6 crystallizes in the tetragonal P4 space group. The structure is three-dimensional. there are eleven inequivalent Tl1+ sites. In the first 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 3.05–3.80 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.00–3.72 Å. In the third Tl1+ site, Tl1+ is bonded in a 2-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.04–3.86 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.06–3.61 Å. In the fifth Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to five Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.98–3.85 Å. In the sixth 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 2.99–3.77 Å. In the seventh Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are one shorter (3.11 Å) and four longer (3.44 Å) Tl–Se bond lengths. In the eighth 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 3.18–3.51 Å. In the ninth Tl1+ site, Tl1+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.03–3.69 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 3.05–3.40 Å. In the eleventh Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are four shorter (3.23 Å) and one longer (3.26 Å) Tl–Se bond lengths. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se2- atoms to form corner-sharing SbSe6 octahedra. There are a spread of Sb–Se bond distances ranging from 2.78–3.11 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted octahedral geometry to six Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.66–3.38 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form corner-sharing SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 34°. There are one shorter (2.53 Å) and four longer (3.10 Å) Sb–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 8-coordinate geometry to six Tl1+ and two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to eight Tl1+ and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to seven Tl1+ and one Sb3+ atom. In the fifth Se2- site, Se2- is bonded in a 10-coordinate geometry to nine Tl1+ and one Sb3+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to eight Tl1+ and one Sb3+ atom. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to five Tl1+ and one Sb3+ atom. In the eighth Se2- site, Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to eight Tl1+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted octahedral geometry to five Tl1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K12In2Se9 by Materials Project

K12In2Se9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.24–4.00 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.98 Å. In the third K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 square pyramids that share corners with three KSe6 octahedra, a cornercorner with one KSe5 square pyramid, a cornercorner with one InSe4 tetrahedra, corners with three equivalent KSe5 trigonal bipyramids, an edgeedge with one KSe6 octahedra, edges with two InSe4 tetrahedra, a faceface with one KSe5 square pyramid, and a faceface with one KSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of K–Se bond distances ranging from 3.30–3.43 Å. In the fourth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 trigonal bipyramids that share a cornercorner with one KSe6 octahedra, a cornercorner with one KSe5 square pyramid, corners with four InSe4 tetrahedra, corners with two equivalent KSe5 trigonal bipyramids, an edgeedge with one KSe5 square pyramid, an edgeedge with one KSe5 trigonal bipyramid, faces with two KSe6 octahedra, and a faceface with one KSe5 square pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of K–Se bond distances ranging from 3.15–3.60 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.19–4.03 Å. In the sixth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 trigonal bipyramids that share a cornercorner with one KSe6 octahedra, corners with four KSe5 square pyramids, corners with two equivalent KSe5 trigonal bipyramids, edges with two KSe6 octahedra, an edgeedge with one KSe5 square pyramid, edges with two InSe4 tetrahedra, an edgeedge with one KSe5 trigonal bipyramid, and a faceface with one KSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of K–Se bond distances ranging from 3.29–3.48 Å. In the seventh K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share a cornercorner with one KSe6 octahedra, corners with four KSe5 square pyramids, corners with two equivalent InSe4 tetrahedra, a cornercorner with one KSe5 trigonal bipyramid, an edgeedge with one KSe5 square pyramid, an edgeedge with one KSe5 trigonal bipyramid, a faceface with one KSe6 octahedra, a faceface with one InSe4 tetrahedra, and faces with two KSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of K–Se bond distances ranging from 3.46–3.60 Å. In the eighth K1+ site, K1+ is bonded to six Se2- atoms to form distorted KSe6 octahedra that share a cornercorner with one KSe6 octahedra, corners with four KSe5 square pyramids, corners with five InSe4 tetrahedra, a cornercorner with one KSe5 trigonal bipyramid, an edgeedge with one KSe5 trigonal bipyramid, a faceface with one KSe6 octahedra, and a faceface with one KSe5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of K–Se bond distances ranging from 3.30–3.88 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.24–3.90 Å. In the tenth K1+ site, K1+ is bonded to five Se2- atoms to form distorted KSe5 square pyramids that share corners with five KSe6 octahedra, a cornercorner with one KSe5 square pyramid, corners with two KSe5 trigonal bipyramids, edges with two InSe4 tetrahedra, edges with two KSe5 trigonal bipyramids, and a faceface with one KSe5 square pyramid. The corner-sharing octahedra tilt angles range from 26–52°. There are a spread of K–Se bond distances ranging from 3.40–3.78 Å. In the eleventh K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.55 Å. In the twelfth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of K–Se bond distances ranging from 3.28–3.53 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three equivalent KSe6 octahedra, a cornercorner with one KSe5 trigonal bipyramid, edges with two KSe5 square pyramids, an edgeedge with one KSe5 trigonal bipyramid, and a faceface with one KSe6 octahedra. The corner-sharing octahedra tilt angles range from 13–48°. There are a spread of In–Se bond distances ranging from 2.62–2.65 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four KSe6 octahedra, a cornercorner with one KSe5 square pyramid, corners with three equivalent KSe5 trigonal bipyramids, edges with two KSe5 square pyramids, and an edgeedge with one KSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–70°. There are a spread of In–Se bond distances ranging from 2.62–2.67 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to seven K1+ and one In3+ atom. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to six K1+ and one In3+ atom. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the fourth Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one In3+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to seven K1+ and one In3+ atom. In the seventh Se2- site, Se2- is bonded in a 8-coordinate geometry to eight K1+ atoms. In the eighth Se2- site, Se2- is bonded in a 8-coordinate geometry to seven K1+ and one In3+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to eight K1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(Mo3Se4)2 by Materials Project

Mg(Mo3Se4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.58–3.36 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.58–3.37 Å. There are twelve inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.72 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.70 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.74 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.73 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. In the seventh Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.73 Å. In the eighth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. In the ninth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.72 Å. In the tenth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.73 Å. In the eleventh Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.73 Å. In the twelfth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.71 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cr11Se20 by Materials Project

Na3Cr11Se20 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.85–3.04 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 pentagonal pyramids that share corners with seven CrSe6 octahedra, edges with three CrSe6 octahedra, and edges with two equivalent NaSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of Na–Se bond distances ranging from 3.00–3.12 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.98–3.11 Å. There are eleven inequivalent Cr+3.36+ sites. In the first Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are five shorter (2.53 Å) and one longer (2.58 Å) Cr–Se bond lengths. In the second Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.45–2.63 Å. In the third Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.45–2.71 Å. In the fourth Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.54–2.57 Å. In the fifth Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.44–2.67 Å. In the sixth Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with four CrSe6 octahedra, a cornercorner with one NaSe6 pentagonal pyramid, and edges with six CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.53–2.58 Å. In the seventh Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with four CrSe6 octahedra, corners with two equivalent NaSe6 pentagonal pyramids, and edges with four CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–Se bond distances ranging from 2.50–2.62 Å. In the eighth Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CrSe6 octahedra, edges with six CrSe6 octahedra, edges with two equivalent NaSe6 pentagonal pyramids, and a faceface with one CrSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–Se bond distances ranging from 2.51–2.61 Å. In the ninth Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Cr–Se bond distances ranging from 2.44–2.69 Å. In the tenth Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CrSe6 octahedra, corners with two equivalent NaSe6 pentagonal pyramids, edges with six CrSe6 octahedra, and an edgeedge with one NaSe6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.48–2.63 Å. In the eleventh Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CrSe6 octahedra, corners with two equivalent NaSe6 pentagonal pyramids, and edges with four CrSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cr–Se bond distances ranging from 2.38–2.56 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and three Cr+3.36+ atoms to form SeNa2Cr3 square pyramids that share corners with three SeCr5 trigonal bipyramids, edges with two equivalent SeNa3Cr3 octahedra, edges with two equivalent SeNa2Cr3 square pyramids, and an edgeedge with one SeNa2Cr3 trigonal bipyramid. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr+3.36+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+3.36+ atoms. In the fourth Se2- site, Se2- is bonded to five Cr+3.36+ atoms to form distorted SeCr5 square pyramids that share a cornercorner with one SeNa2Cr3 trigonal bipyramid, corners with two equivalent SeNaCr3 trigonal pyramids, edges with two equivalent SeCr5 square pyramids, and an edgeedge with one SeNaCr3 trigonal pyramid. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Cr+3.36+ atoms. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.36+ atoms. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.36+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+3.36+ atoms. In the ninth Se2- site, Se2- is bonded to three Na1+ and three Cr+3.36+ atoms to form SeNa3Cr3 octahedra that share corners with two equivalent SeCr5 trigonal bipyramids, corners with two equivalent SeNaCr3 trigonal pyramids, edges with four SeNa3Cr3 octahedra, and an edgeedge with one SeCr5 trigonal bipyramid. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cr+3.36+ atoms. In the eleventh Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Cr+3.36+ atoms. In the twelfth Se2- site, Se2- is bonded to one Na1+ and three Cr+3.36+ atoms to form SeNaCr3 trigonal pyramids that share corners with two equivalent SeNa3Cr3 octahedra, corners with two equivalent SeCr5 square pyramids, corners with two equivalent SeNaCr3 trigonal pyramids, and an edgeedge with one SeCr5 square pyramid. The corner-sharing octahedral tilt angles are 40°. In the thirteenth Se2- site, Se2- is bonded to three Na1+ and three Cr+3.36+ atoms to form distorted SeNa3Cr3 octahedra that share corners with two equivalent SeNa2Cr3 trigonal bipyramids, edges with four SeNa3Cr3 octahedra, edges with two equivalent SeNa2Cr3 square pyramids, and edges with two equivalent SeCr5 trigonal bipyramids. In the fourteenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.36+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Cr+3.36+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Cr+3.36+ atoms. In the seventeenth Se2- site, Se2- is bonded to five Cr+3.36+ atoms to form distorted SeCr5 trigonal bipyramids that share corners with two equivalent SeNa3Cr3 octahedra, a cornercorner with one SeNa2Cr3 square pyramid, edges with three SeNa3Cr3 octahedra, and edges with two equivalent SeCr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Na1+ and one Cr+3.36+ atom. In the nineteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr+3.36+ atoms. In the twentieth Se2- site, Se2- is bonded to two equivalent Na1+ and three Cr+3.36+ atoms to form distorted SeNa2Cr3 trigonal bipyramids that share corners with two equivalent SeNa3Cr3 octahedra, corners with three SeNa2Cr3 square pyramids, an edgeedge with one SeNa2Cr3 square pyramid, and edges with two equivalent SeNa2Cr3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re(Se2Cl3)2 by Materials Project

Re(Se2Cl3)2 crystallizes in the orthorhombic Pccn space group. The structure is three-dimensional. Re6+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Re–Cl bond distances ranging from 2.34–2.38 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two equivalent Se and two Cl1- atoms. There are one shorter (2.34 Å) and one longer (2.36 Å) Se–Se bond lengths. There are one shorter (3.05 Å) and one longer (3.10 Å) Se–Cl bond lengths. In the second Se site, Se is bonded in a 7-coordinate geometry to two equivalent Se and five Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 3.24–3.64 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re6+ and two Se atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re6+ and two Se atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ and three equivalent Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Se3 by Materials Project

K5Se3 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.67- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.64 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se+1.67- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.60 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four equivalent Se+1.67- atoms. All K–Se bond lengths are 3.23 Å. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a 10-coordinate geometry to ten K1+ atoms. In the second Se+1.67- site, Se+1.67- is bonded in a 9-coordinate geometry to eight K1+ and one Se+1.67- atom. The Se–Se bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4P2PdSe8 by Materials Project

Cs4PdP2Se8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.26 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.71–4.22 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.74–4.19 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.72–4.18 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–4.30 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–4.30 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.62–4.27 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.65–4.25 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.48 Å) and two longer (2.49 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.48 Å) and two longer (2.49 Å) Pd–Se bond lengths. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.29 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.29 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.29 Å. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.29 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Pd2+, and one P5+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the fourteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the fifteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom. In the sixteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to five Cs1+ and one P5+ atom.

36 MATERIALS SCIENCE↗