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Materials Data on Yb5Se7 by Materials Project

Yb5Se7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Yb+2.80+ sites. In the first Yb+2.80+ site, Yb+2.80+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, edges with five YbSe6 octahedra, and edges with five YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–79°. There are a spread of Yb–Se bond distances ranging from 2.79–3.05 Å. In the second Yb+2.80+ site, Yb+2.80+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with three YbSe6 octahedra, corners with two equivalent YbSe7 pentagonal bipyramids, edges with five YbSe6 octahedra, and edges with five YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–79°. There are a spread of Yb–Se bond distances ranging from 2.79–3.05 Å. In the third Yb+2.80+ site, Yb+2.80+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with six YbSe6 octahedra, a cornercorner with one YbSe7 pentagonal bipyramid, edges with six YbSe6 octahedra, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–50°. There are a spread of Yb–Se bond distances ranging from 2.86–3.33 Å. In the fourth Yb+2.80+ site, Yb+2.80+ is bonded to seven Se2- atoms to form distorted YbSe7 pentagonal bipyramids that share corners with six YbSe6 octahedra, a cornercorner with one YbSe7 pentagonal bipyramid, edges with six YbSe6 octahedra, and faces with two equivalent YbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–49°. There are a spread of Yb–Se bond distances ranging from 2.86–3.34 Å. In the fifth Yb+2.80+ site, Yb+2.80+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with two YbSe6 octahedra, corners with eight YbSe7 pentagonal bipyramids, edges with two equivalent YbSe6 octahedra, and edges with two YbSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 79°. There are a spread of Yb–Se bond distances ranging from 2.80–3.01 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb+2.80+ and one Se2- atom. The Se–Se bond length is 2.45 Å. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to five Yb+2.80+ and one Se2- atom. The Se–Se bond length is 2.45 Å. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Yb+2.80+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Yb+2.80+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Yb+2.80+ and one Se2- atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Yb+2.80+ and one Se2- atom. In the seventh Se2- site, Se2- is bonded to six Yb+2.80+ atoms to form edge-sharing SeYb6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu8GeSe6 by Materials Project

Cu8GeSe6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are two shorter (2.44 Å) and one longer (2.46 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.44–2.55 Å. In the third Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.44–2.46 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.43–2.77 Å. In the fifth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.43–2.78 Å. In the sixth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.38–3.30 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.34–3.25 Å. In the eighth Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.37–3.23 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.40 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cu1+ atoms. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three Cu1+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to eight Cu1+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cu1+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Cu1+ and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Cu1+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2As(SeF2)3 by Materials Project

AsTe2(SeF2)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. As2+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.79 Å. There are two inequivalent Te5+ sites. In the first Te5+ site, Te5+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) Te–Se bond lengths. In the second Te5+ site, Te5+ is bonded in a single-bond geometry to one Se2- atom. The Te–Se bond length is 2.49 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Te5+, one Se2-, and two F1- atoms. The Se–Se bond length is 2.32 Å. There are one shorter (3.21 Å) and one longer (3.39 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Te5+ and one F1- atom. The Se–F bond length is 3.07 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two Se2- and two F1- atoms. The Se–Se bond length is 2.39 Å. Both Se–F bond lengths are 3.67 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one As2+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6Pd2Se15 by Materials Project

Nb6Pd2Se15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Nb+4.33+ sites. In the first Nb+4.33+ site, Nb+4.33+ is bonded to seven Se2- atoms to form distorted NbSe7 pentagonal bipyramids that share edges with two NbSe7 pentagonal bipyramids, edges with two NbSe6 pentagonal pyramids, and faces with two NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.62–2.82 Å. In the second Nb+4.33+ site, Nb+4.33+ is bonded to seven Se2- atoms to form distorted NbSe7 pentagonal bipyramids that share edges with two NbSe7 pentagonal bipyramids, edges with two NbSe6 pentagonal pyramids, and faces with two NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.62–2.82 Å. In the third Nb+4.33+ site, Nb+4.33+ is bonded to seven Se2- atoms to form distorted NbSe7 pentagonal bipyramids that share edges with two NbSe7 pentagonal bipyramids, edges with two NbSe6 pentagonal pyramids, and faces with two NbSe7 pentagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.64–2.79 Å. In the fourth Nb+4.33+ site, Nb+4.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with two NbSe7 pentagonal bipyramids and edges with two NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.61–2.63 Å. In the fifth Nb+4.33+ site, Nb+4.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with two NbSe7 pentagonal bipyramids and edges with two NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.60–2.64 Å. In the sixth Nb+4.33+ site, Nb+4.33+ is bonded to six Se2- atoms to form distorted NbSe6 pentagonal pyramids that share edges with two NbSe7 pentagonal bipyramids and edges with two NbSe6 pentagonal pyramids. There are a spread of Nb–Se bond distances ranging from 2.60–2.64 Å. There are three 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 (2.47 Å) and two longer (2.48 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 (2.47 Å) and two longer (2.48 Å) Pd–Se bond lengths. In the third Pd2+ site, Pd2+ is bonded in a distorted square co-planar geometry to four Se2- atoms. There are two shorter (2.62 Å) and two longer (2.63 Å) Pd–Se bond lengths. There are fifteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.33+ and one Pd2+ atom. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.33+ and one Pd2+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.33+ and one Pd2+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.33+ and one Pd2+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.33+ and one Pd2+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nb+4.33+ and one Pd2+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.33+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.33+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nb+4.33+ and one Pd2+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nb+4.33+ and one Pd2+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three Nb+4.33+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.33+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.33+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Nb+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Ge(PSe3)4 by Materials Project

Rb4Ge(PSe3)4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.56–4.02 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 3.58–3.94 Å. In the third Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.48–4.20 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–4.16 Å. Ge2+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.40–2.42 Å. There are four inequivalent P+4.50+ sites. In the first P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.36 Å. In the second P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.33 Å. In the third P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.16 Å) and one longer (2.34 Å) P–Se bond lengths. In the fourth P+4.50+ site, P+4.50+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.36 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Ge2+, and one P+4.50+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the sixth Se2- site, Se2- is bonded in a distorted L-shaped geometry to one Rb1+, one Ge2+, and one P+4.50+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Rb1+, one Ge2+, and one P+4.50+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P+4.50+ atom. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the tenth Se2- site, Se2- is bonded in a distorted L-shaped geometry to three Rb1+, one Ge2+, and one P+4.50+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom. In the twelfth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+ and one P+4.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al5Se8 by Materials Project

Al5Se8 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six Se+1.88- atoms to form AlSe6 octahedra that share corners with three equivalent AlSe4 tetrahedra and edges with six equivalent AlSe6 octahedra. There are three shorter (2.51 Å) and three longer (2.66 Å) Al–Se bond lengths. In the second Al3+ site, Al3+ is bonded to four equivalent Se+1.88- atoms to form corner-sharing AlSe4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. All Al–Se bond lengths are 2.45 Å. There are two inequivalent Se+1.88- sites. In the first Se+1.88- site, Se+1.88- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing SeAl4 tetrahedra. In the second Se+1.88- site, Se+1.88- is bonded in a distorted T-shaped geometry to three equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Cu6Sn3(SeS2)4 by Materials Project

Cu6Zn3Sn3(SeS2)4 is Clathrate-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to two Se2- and two equivalent S2- atoms to form CuSe2S2 tetrahedra that share corners with four equivalent CuSe2S2 tetrahedra, corners with four ZnSeS3 tetrahedra, and corners with four SnSeS3 tetrahedra. There are one shorter (2.43 Å) and one longer (2.44 Å) Cu–Se bond lengths. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. In the second Cu1+ site, Cu1+ is bonded to one Se2- and three S2- atoms to form CuSeS3 tetrahedra that share corners with four equivalent CuSeS3 tetrahedra, corners with four ZnSe2S2 tetrahedra, and corners with four SnSe2S2 tetrahedra. The Cu–Se bond length is 2.46 Å. All Cu–S bond lengths are 2.31 Å. In the third Cu1+ site, Cu1+ is bonded to one Se2- and three S2- atoms to form CuSeS3 tetrahedra that share corners with four equivalent CuSeS3 tetrahedra, corners with four ZnSeS3 tetrahedra, and corners with four SnSeS3 tetrahedra. The Cu–Se bond length is 2.46 Å. There are one shorter (2.31 Å) and two longer (2.32 Å) Cu–S bond lengths. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to one Se2- and three S2- atoms to form ZnSeS3 tetrahedra that share corners with four equivalent SnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Zn–Se bond length is 2.50 Å. There are one shorter (2.37 Å) and two longer (2.39 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to two Se2- and two equivalent S2- atoms to form ZnSe2S2 tetrahedra that share corners with four equivalent SnSe2S2 tetrahedra and corners with eight CuSe2S2 tetrahedra. There are one shorter (2.47 Å) and one longer (2.48 Å) Zn–Se bond lengths. Both Zn–S bond lengths are 2.38 Å. In the third Zn2+ site, Zn2+ is bonded to one Se2- and three S2- atoms to form ZnSeS3 tetrahedra that share corners with four equivalent SnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Zn–Se bond length is 2.50 Å. There are one shorter (2.38 Å) and two longer (2.39 Å) Zn–S bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to one Se2- and three S2- atoms to form SnSeS3 tetrahedra that share corners with four equivalent ZnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Sn–Se bond length is 2.57 Å. There are one shorter (2.48 Å) and two longer (2.49 Å) Sn–S bond lengths. In the second Sn4+ site, Sn4+ is bonded to two Se2- and two equivalent S2- atoms to form SnSe2S2 tetrahedra that share corners with four equivalent ZnSe2S2 tetrahedra and corners with eight CuSe2S2 tetrahedra. There are one shorter (2.57 Å) and one longer (2.58 Å) Sn–Se bond lengths. Both Sn–S bond lengths are 2.48 Å. In the third Sn4+ site, Sn4+ is bonded to one Se2- and three S2- atoms to form SnSeS3 tetrahedra that share corners with four equivalent ZnSeS3 tetrahedra and corners with eight CuSeS3 tetrahedra. The Sn–Se bond length is 2.58 Å. There are one shorter (2.48 Å) and two longer (2.49 Å) Sn–S bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with twelve SZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with twelve SZnCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SeZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four equivalent SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with six SeZnCu2Sn tetrahedra and corners with six SZnCu2Sn tetrahedra. In the fourth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with six SeZnCu2Sn tetrahedra and corners with six SZnCu2Sn tetrahedra. In the fifth S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn4+ atom to form SZnCu2Sn tetrahedra that share corners with four SeZnCu2Sn tetrahedra and corners with eight SZnCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Ag(AsSe2)4 by Materials Project

Cs3Ag(AsSe2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.89–4.12 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to one Ag1+ and seven Se2- atoms. The Cs–Ag bond length is 3.81 Å. There are a spread of Cs–Se bond distances ranging from 3.67–4.24 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.69–4.34 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.12 Å. Ag1+ is bonded in a distorted trigonal planar geometry to one Cs1+ and three Se2- atoms. There are a spread of Ag–Se bond distances ranging from 2.62–2.71 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.40–2.47 Å. In the second As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.38–2.49 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.37–2.51 Å. In the fourth As3+ site, As3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of As–Se bond distances ranging from 2.34–2.50 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one Cs1+ and two As3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to four Cs1+, one Ag1+, and one As3+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two As3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+, one Ag1+, and one As3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+ and two As3+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Cs1+, one Ag1+, and one As3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two As3+ atoms. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Se3O28 by Materials Project

Al2SeO16(SeO2)2(O2)4 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of eight hydrogen peroxide molecules, two Al2SeO16 clusters, and four SeO2 clusters. In each Al2SeO16 cluster, there are two inequivalent Al sites. In the first Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.78–2.00 Å. In the second Al site, Al is bonded in a distorted trigonal pyramidal geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.73–2.12 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.62–2.00 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to 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 1.29 Å. In the third O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. The O–O bond length is 1.39 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fifth O site, O is bonded in a 3-coordinate geometry to one Al, one Se, and one O atom. The O–O bond length is 1.48 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. In the seventh O site, O is bonded in a single-bond geometry to one Al atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.27 Å. In the ninth O site, O is bonded in a single-bond geometry to one Se atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one O atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. The O–O bond length is 1.41 Å. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Se and one O atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Al atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to one Al and one O atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Al and one O atom. In each SeO2 cluster, Se is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both Se–O bond lengths are 1.64 Å. O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoMgSe3 by Materials Project

MgHoSe3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six Se+1.67- atoms to form MgSe6 octahedra that share corners with eight equivalent HoSe4 tetrahedra and edges with three equivalent MgSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.67–2.96 Å. Ho3+ is bonded to four Se+1.67- atoms to form HoSe4 tetrahedra that share corners with eight equivalent MgSe6 octahedra and an edgeedge with one HoSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–76°. There are three shorter (2.71 Å) and one longer (2.73 Å) Ho–Se bond lengths. There are two inequivalent Se+1.67- sites. In the first Se+1.67- site, Se+1.67- is bonded in a distorted trigonal planar geometry to two equivalent Mg2+ and one Ho3+ atom. In the second Se+1.67- site, Se+1.67- is bonded to two equivalent Mg2+ and two equivalent Ho3+ atoms to form edge-sharing SeHo2Mg2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co(SiSe2)2 by Materials Project

Co(SiSe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co2+ is bonded to six Se+0.50- atoms to form CoSe6 octahedra that share corners with twelve equivalent SiSe6 octahedra, edges with two equivalent CoSe6 octahedra, and faces with two equivalent SiSe6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are four shorter (2.45 Å) and two longer (2.46 Å) Co–Se bond lengths. Si is bonded to six Se+0.50- atoms to form SiSe6 octahedra that share corners with six equivalent CoSe6 octahedra, edges with six equivalent SiSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Si–Se bond distances ranging from 2.52–2.72 Å. There are two inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a rectangular see-saw-like geometry to one Co2+ and three equivalent Si atoms. In the second Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to two equivalent Co2+ and three equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Th7Se15 by Materials Project

Rb2Th7Se15 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.34–3.80 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 3.34–3.63 Å. There are seven inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.92–3.05 Å. In the second Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.94–3.15 Å. In the third Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.95–3.18 Å. In the fourth Th4+ site, Th4+ is bonded to seven Se2- atoms to form distorted edge-sharing ThSe7 pentagonal bipyramids. There are a spread of Th–Se bond distances ranging from 2.89–3.13 Å. In the fifth Th4+ site, Th4+ is bonded to seven Se2- atoms to form distorted edge-sharing ThSe7 pentagonal bipyramids. There are a spread of Th–Se bond distances ranging from 2.92–3.11 Å. In the sixth Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.96–3.13 Å. In the seventh Th4+ site, Th4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Th–Se bond distances ranging from 2.94–3.33 Å. There are fifteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Th4+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Rb1+ and three Th4+ atoms to form distorted SeRb2Th3 square pyramids that share corners with three SeRb2Th3 square pyramids and corners with two equivalent SeRbTh4 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Th4+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Th4+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Th4+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+ and three Th4+ atoms. In the seventh Se2- site, Se2- is bonded to one Rb1+ and four Th4+ atoms to form distorted SeRbTh4 trigonal bipyramids that share corners with three SeRb2Th3 square pyramids, corners with two equivalent SeRbTh3 tetrahedra, corners with two equivalent SeRbTh4 trigonal bipyramids, a cornercorner with one SeTh4 trigonal pyramid, an edgeedge with one SeRbTh3 tetrahedra, and a faceface with one SeRb2Th3 square pyramid. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Th4+ atoms. In the ninth Se2- site, Se2- is bonded to four Th4+ atoms to form distorted SeTh4 trigonal pyramids that share a cornercorner with one SeRb2Th3 square pyramid, corners with two equivalent SeRbTh3 tetrahedra, corners with two SeRbTh4 trigonal bipyramids, corners with two equivalent SeTh4 trigonal pyramids, an edgeedge with one SeRb2Th3 square pyramid, and edges with two equivalent SeRbTh4 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Th4+ atoms to form distorted SeRb2Th3 square pyramids that share a cornercorner with one SeRb2Th3 square pyramid, corners with two equivalent SeRbTh3 tetrahedra, corners with three SeRbTh4 trigonal bipyramids, a cornercorner with one SeTh4 trigonal pyramid, an edgeedge with one SeRb2Th3 square pyramid, an edgeedge with one SeRbTh3 tetrahedra, an edgeedge with one SeRbTh4 trigonal bipyramid, an edgeedge with one SeTh4 trigonal pyramid, and a faceface with one SeRbTh4 trigonal bipyramid. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three Th4+ atoms. In the twelfth Se2- site, Se2- is bonded to one Rb1+ and three Th4+ atoms to form distorted SeRbTh3 tetrahedra that share corners with two equivalent SeRb2Th3 square pyramids, corners with two equivalent SeRbTh4 trigonal bipyramids, corners with two equivalent SeTh4 trigonal pyramids, an edgeedge with one SeRb2Th3 square pyramid, an edgeedge with one SeRbTh3 tetrahedra, and edges with two SeRbTh4 trigonal bipyramids. In the thirteenth Se2- site, Se2- is bonded to one Rb1+ and four Th4+ atoms to form distorted SeRbTh4 trigonal bipyramids that share corners with two equivalent SeRb2Th3 square pyramids, corners with four SeRbTh4 trigonal bipyramids, a cornercorner with one SeTh4 trigonal pyramid, an edgeedge with one SeRb2Th3 square pyramid, an edgeedge with one SeRbTh3 tetrahedra, and edges with two equivalent SeTh4 trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Th4+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Rb1+ and four Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag4Sn2(HgSe3)3 by Materials Project

Ag4Sn2(HgSe3)3 is Stannite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with two SnSe4 tetrahedra, corners with three AgSe4 tetrahedra, and corners with seven HgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.61–2.71 Å. In the second Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with three AgSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five HgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.61–2.78 Å. In the third Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with three HgSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.66–2.69 Å. In the fourth Ag1+ site, Ag1+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with three HgSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with five AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.66–2.69 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two SnSe4 tetrahedra, corners with four HgSe4 tetrahedra, and corners with six AgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.62–2.81 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two SnSe4 tetrahedra, corners with four HgSe4 tetrahedra, and corners with six AgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.62–2.81 Å. In the third Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two HgSe4 tetrahedra, corners with four SnSe4 tetrahedra, and corners with six AgSe4 tetrahedra. There are a spread of Hg–Se bond distances ranging from 2.63–2.96 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra, corners with five HgSe4 tetrahedra, and corners with six AgSe4 tetrahedra. There are three shorter (2.60 Å) and one longer (2.71 Å) Sn–Se bond lengths. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra, corners with three HgSe4 tetrahedra, and corners with eight AgSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.57–2.74 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ag1+ and one Sn4+ atom to form corner-sharing SeAg3Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Ag1+, one Hg2+, and two Sn4+ atoms to form corner-sharing SeAgSn2Hg tetrahedra. In the third Se2- site, Se2- is bonded to one Ag1+, two Hg2+, and one Sn4+ atom to form corner-sharing SeAgSnHg2 tetrahedra. In the fourth Se2- site, Se2- is bonded to one Ag1+ and three Hg2+ atoms to form corner-sharing SeAgHg3 tetrahedra. In the fifth Se2- site, Se2- is bonded to two Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra. In the sixth Se2- site, Se2- is bonded to two Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra. In the seventh Se2- site, Se2- is bonded to two Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra. In the eighth Se2- site, Se2- is bonded to two Ag1+ and two Hg2+ atoms to form corner-sharing SeAg2Hg2 tetrahedra. In the ninth Se2- site, Se2- is bonded to two Ag1+, one Hg2+, and one Sn4+ atom to form corner-sharing SeAg2SnHg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCe2Se3 by Materials Project

NaCe2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na is bonded to six Se atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent CeSe6 octahedra, edges with two equivalent NaSe6 octahedra, and edges with ten equivalent CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.99 Å) and four longer (3.05 Å) Na–Se bond lengths. Ce is bonded to six Se atoms to form CeSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent CeSe6 octahedra, edges with five equivalent NaSe6 octahedra, and edges with seven equivalent CeSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.99 Å) and four longer (3.00 Å) Ce–Se bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent Na and four equivalent Ce atoms to form a mixture of edge and corner-sharing SeNa2Ce4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se site, Se is bonded to two equivalent Na and four equivalent Ce atoms to form a mixture of edge and corner-sharing SeNa2Ce4 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH12C4Se5N by Materials Project

AgSe5N(CH3)4 crystallizes in the monoclinic Cc space group. The structure is one-dimensional and consists of four tetramethylammonium molecules and two AgSe5 ribbons oriented in the (0, 0, 1) direction. In each AgSe5 ribbon, Ag1+ is bonded to four Se2- atoms to form corner-sharing AgSe4 tetrahedra. There are a spread of Ag–Se bond distances ranging from 2.62–2.79 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one Se2- atom. The Se–Se bond length is 2.38 Å. In the second Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.38 Å. In the third Se2- site, Se2- is bonded in a water-like geometry to two Se2- atoms. The Se–Se bond length is 2.38 Å. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Se2- atoms. The Se–Se bond length is 2.37 Å. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one Ag1+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4In2(CuSe4)3 by Materials Project

Cr4In2(CuSe4)3 is Spinel-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two InSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.53–2.58 Å. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two equivalent CrSe6 octahedra, and edges with four InSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.52–2.56 Å. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two InSe6 octahedra, and edges with four CrSe6 octahedra. There are a spread of Cr–Se bond distances ranging from 2.54–2.58 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with three equivalent InSe6 octahedra and corners with nine CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are three shorter (2.43 Å) and one longer (2.50 Å) Cu–Se bond lengths. In the second Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with five InSe6 octahedra and corners with seven CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Cu–Se bond distances ranging from 2.40–2.49 Å. In the third Cu2+ site, Cu2+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four InSe6 octahedra and corners with eight CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are three shorter (2.43 Å) and one longer (2.46 Å) Cu–Se bond lengths. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six CuSe4 tetrahedra, an edgeedge with one InSe6 octahedra, and edges with five CrSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.71–2.75 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra and edges with six CrSe6 octahedra. There are four shorter (2.74 Å) and two longer (2.75 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two equivalent InSe6 octahedra, and edges with four equivalent CrSe6 octahedra. There are four shorter (2.72 Å) and two longer (2.75 Å) In–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu2+, and one In3+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu2+ atom. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu2+, and one In3+ atom. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu2+, and one In3+ atom. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu2+, and one In3+ atom. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Cr3+, one Cu2+, and one In3+ atom. In the eighth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Cu2+, and two In3+ atoms. In the ninth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Cr3+, one Cu2+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Fe3Cu10(SnSe4)5 by Materials Project

Fe3Cu10Cd2(SnSe4)5 is Clathrate-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Fe–Se bond lengths are 2.43 Å. In the second Fe3+ site, Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Se bond lengths. There are three inequivalent Cu+1.10+ sites. In the first Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. In the second Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.45 Å. In the third Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four equivalent CdSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Cu–Se bond lengths. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cd–Se bond lengths are 2.67 Å. There are three inequivalent Sn+3.20+ sites. In the first Sn+3.20+ site, Sn+3.20+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four FeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.68 Å. In the second Sn+3.20+ site, Sn+3.20+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three FeSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are one shorter (2.63 Å) and three longer (2.65 Å) Sn–Se bond lengths. In the third Sn+3.20+ site, Sn+3.20+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.61–2.64 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa3Ga5(Se5Cl)2 by Materials Project

KBa3Ga5(Se5Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to seven Se2- and two Cl1- atoms. There are a spread of K–Se bond distances ranging from 3.40–3.87 Å. There are one shorter (3.16 Å) and one longer (3.26 Å) K–Cl bond lengths. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight Se2- and two Cl1- atoms. There are a spread of Ba–Se bond distances ranging from 3.39–4.01 Å. There are one shorter (3.14 Å) and one longer (3.21 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to seven Se2- and two Cl1- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.87 Å. There are one shorter (3.13 Å) and one longer (3.21 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight Se2- and two Cl1- atoms. There are a spread of Ba–Se bond distances ranging from 3.34–4.02 Å. There are one shorter (3.14 Å) and one longer (3.19 Å) Ba–Cl bond lengths. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.44 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.45 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.44 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.44 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.46 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, two Ba2+, and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, two Ba2+, and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, two Ba2+, and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to three Ba2+ and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to one K1+, two Ba2+, and two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, two Ba2+, and two Ga3+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, two Ba2+, and two Ga3+ atoms. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, two Ba2+, and two Ga3+ atoms. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ga3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to one K1+ and three Ba2+ atoms to form corner-sharing ClKBa3 tetrahedra. In the second Cl1- site, Cl1- is bonded to one K1+ and three Ba2+ atoms to form distorted corner-sharing ClKBa3 tetrahedra.

36 MATERIALS SCIENCE↗