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DOE OSTI2020

Materials Data on Sm7Ti4(Se2O)6 by Materials Project

Sm7Ti4(Se2O)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Sm+2.86+ sites. In the first Sm+2.86+ site, Sm+2.86+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.95–3.13 Å. There are two shorter (2.38 Å) and one longer (2.51 Å) Sm–O bond lengths. In the second Sm+2.86+ site, Sm+2.86+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are three shorter (3.05 Å) and two longer (3.14 Å) Sm–Se bond lengths. There are two shorter (2.31 Å) and one longer (2.39 Å) Sm–O bond lengths. In the third Sm+2.86+ site, Sm+2.86+ is bonded in a 9-coordinate geometry to six Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.98–3.19 Å. There are two shorter (2.45 Å) and one longer (2.59 Å) Sm–O bond lengths. In the fourth Sm+2.86+ site, Sm+2.86+ is bonded in a 3-coordinate geometry to six Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 3.15–3.24 Å. There are two shorter (2.35 Å) and one longer (2.41 Å) Sm–O bond lengths. In the fifth Sm+2.86+ site, Sm+2.86+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.35 Å. There are two shorter (2.42 Å) and one longer (2.47 Å) Sm–O bond lengths. In the sixth Sm+2.86+ site, Sm+2.86+ is bonded in a 3-coordinate geometry to five Se2- and three O2- atoms. There are a spread of Sm–Se bond distances ranging from 3.02–3.24 Å. There are two shorter (2.35 Å) and one longer (2.42 Å) Sm–O bond lengths. In the seventh Sm+2.86+ site, Sm+2.86+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.89–3.17 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five Se2- and one O2- atom to form distorted edge-sharing TiSe5O octahedra. There are a spread of Ti–Se bond distances ranging from 2.44–2.66 Å. The Ti–O bond length is 1.97 Å. In the second Ti4+ site, Ti4+ is bonded in a distorted single-bond geometry to five Se2- and one O2- atom. There are a spread of Ti–Se bond distances ranging from 2.56–2.72 Å. The Ti–O bond length is 1.85 Å. In the third Ti4+ site, Ti4+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are two shorter (2.66 Å) and two longer (2.68 Å) Ti–Se bond lengths. Both Ti–O bond lengths are 1.92 Å. In the fourth Ti4+ site, Ti4+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are two shorter (2.61 Å) and two longer (2.68 Å) Ti–Se bond lengths. There is one shorter (1.92 Å) and one longer (1.96 Å) Ti–O bond length. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm+2.86+ and two equivalent Ti4+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Sm+2.86+ and two equivalent Ti4+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Sm+2.86+ and two equivalent Ti4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Sm+2.86+ and one Ti4+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm+2.86+ and one Ti4+ atom. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm+2.86+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Sm+2.86+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSm3Ti tetrahedra. In the second O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of corner and edge-sharing OSm3Ti tetrahedra. In the third O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSm3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSm3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSm3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Sm+2.86+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OSm3Ti tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni6SnSe2 by Materials Project

Ni6SnSe2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent NiNi8Sn4 cuboctahedra, faces with four equivalent NiNi8Sn4 cuboctahedra, and faces with four equivalent SnNi12 cuboctahedra. There are four shorter (2.64 Å) and four longer (2.65 Å) Ni–Ni bond lengths. All Ni–Sn bond lengths are 2.61 Å. In the second Ni site, Ni is bonded in a distorted water-like geometry to two equivalent Ni, two equivalent Sn, and two equivalent Se atoms. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Se bond lengths are 2.43 Å. In the third Ni site, Ni is bonded in a distorted water-like geometry to two equivalent Ni, two equivalent Sn, and two equivalent Se atoms. Both Ni–Sn bond lengths are 2.66 Å. Both Ni–Se bond lengths are 2.33 Å. In the fourth Ni site, Ni is bonded in a 5-coordinate geometry to five Se atoms. There are one shorter (2.31 Å) and four longer (2.63 Å) Ni–Se bond lengths. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, faces with four equivalent NiNi8Sn4 cuboctahedra, and faces with four equivalent SnNi12 cuboctahedra. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn3H6(SeO3)8 by Materials Project

LiMn3H6(SeO3)8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Li1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Li–O bond lengths are 2.18 Å. Mn7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.34 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.74 Å) H–O bond length. There are two inequivalent Se+2.50+ sites. In the first Se+2.50+ site, Se+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.81 Å. In the second Se+2.50+ site, Se+2.50+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Se–O bond lengths are 1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+2.50+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one H1+, and one Se+2.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn7+ and one Se+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn7+, one H1+, and one Se+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn4FeCu10(SnSe4)5 by Materials Project

FeCu10Zn4(SnSe4)5 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Fe–Se bond lengths. There are five 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 a cornercorner with one FeSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.45 Å. In the second Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.45 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 ZnSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Cu–Se bond lengths. In the fourth 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 ZnSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Cu–Se bond lengths. In the fifth 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 ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.46 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.50 Å) and one longer (2.51 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are three inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.63 Å) Sn–Se bond lengths. In the second Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Sn–Se bond lengths. In the third Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent ZnSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.63–2.65 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the ninth Se2- site, Se2- is bonded to two Cu+1.10+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the tenth Se2- site, Se2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Se3O16 by Materials Project

Th3Se3O16 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.40–2.49 Å. In the second Th site, Th is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.38 Å) and four longer (2.45 Å) Th–O bond lengths. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.66 Å) and two longer (1.67 Å) Se–O bond length. In the second Se site, Se is bonded in a tetrahedral geometry to four equivalent O atoms. All Se–O bond lengths are 1.67 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Th and one Se atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Th atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Th and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Re6Se8O11 by Materials Project

K4Re6Se8O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–2.89 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.09 Å. In the third K1+ site, K1+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.01 Å. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.04 Å. There are six inequivalent Re+5.67+ sites. In the first Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.55–2.64 Å. The Re–O bond length is 1.75 Å. In the second Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.49–2.68 Å. The Re–O bond length is 1.76 Å. In the third Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are two shorter (2.53 Å) and one longer (2.55 Å) Re–Se bond lengths. The Re–O bond length is 1.83 Å. In the fourth Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.51–2.56 Å. The Re–O bond length is 1.78 Å. In the fifth Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.51–2.55 Å. The Re–O bond length is 1.78 Å. In the sixth Re+5.67+ site, Re+5.67+ is bonded in a distorted single-bond geometry to three Se2- and one O2- atom. There are a spread of Re–Se bond distances ranging from 2.53–2.61 Å. The Re–O bond length is 1.81 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+5.67+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+5.67+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Re+5.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+5.67+ and one O2- atom. The Se–O bond length is 3.27 Å. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re+5.67+ and one O2- atom. The Se–O bond length is 3.32 Å. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re+5.67+ and three O2- atoms. There are a spread of Se–O bond distances ranging from 2.64–3.42 Å. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one O2- atom. The Se–O bond length is 2.07 Å. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.73 Å) and one longer (1.74 Å) Se–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two Se2- atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+, two Se2-, and one O2- atom. The O–O bond length is 1.37 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re+5.67+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two Se2- atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one Se2- atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Re+5.67+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Re+5.67+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Re+5.67+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Re+5.67+, and one Se2- atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Se2-, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Mo15Se19 by Materials Project

Li3Mo15Se19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.65–3.32 Å. In the second Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with eight MoSe5 square pyramids and edges with four MoSe5 square pyramids. There are a spread of Li–Se bond distances ranging from 2.62–2.82 Å. There are nine inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.58–2.61 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are one shorter (2.58 Å) and three longer (2.59 Å) Mo–Se bond lengths. In the third Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are one shorter (2.60 Å) and three longer (2.61 Å) Mo–Se bond lengths. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one LiSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one LiSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one LiSe6 octahedra, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.71 Å. In the seventh Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one LiSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the eighth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one LiSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–Se bond distances ranging from 2.57–2.73 Å. In the ninth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three MoSe5 square pyramids, an edgeedge with one LiSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ 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 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Li1+ and three Mo+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.33+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.33+ atoms. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2InMo15Se19 by Materials Project

K2Mo15InSe19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.26–3.66 Å. There are nine inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. All Mo–Se bond lengths are 2.60 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.58–2.61 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.61–2.67 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one InSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Mo–Se bond distances ranging from 2.52–2.75 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one InSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mo–Se bond distances ranging from 2.56–2.78 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one InSe6 octahedra, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.74 Å. In the seventh Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one InSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–Se bond distances ranging from 2.55–2.74 Å. In the eighth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one InSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Mo–Se bond distances ranging from 2.56–2.75 Å. In the ninth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three MoSe5 square pyramids, an edgeedge with one InSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.72 Å. In1+ is bonded to six Se2- atoms to form distorted InSe6 octahedra that share corners with eight MoSe5 square pyramids and edges with four MoSe5 square pyramids. There are a spread of In–Se bond distances ranging from 2.74–3.06 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one In1+ atom. 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 5-coordinate geometry to four Mo+2.33+ and one In1+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.33+ and one In1+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.33+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.33+ atoms. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to one K1+, four Mo+2.33+, and one In1+ atom. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and three Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5TeSe4 by Materials Project

Tm5TeSe4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to three equivalent Te and three equivalent Se atoms to form a mixture of edge and corner-sharing TmTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Tm–Te bond lengths are 3.08 Å. All Tm–Se bond lengths are 2.80 Å. In the second Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.82 Å) and three longer (2.89 Å) Tm–Se bond lengths. In the third Tm site, Tm is bonded to six equivalent Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Tm–Se bond lengths are 2.85 Å. Te is bonded to six equivalent Tm atoms to form TeTm6 octahedra that share corners with six equivalent SeTm6 octahedra, edges with six equivalent TeTm6 octahedra, and edges with six equivalent SeTm6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are two inequivalent Se sites. In the first Se site, Se is bonded to six Tm atoms to form SeTm6 octahedra that share corners with three equivalent TeTm6 octahedra, corners with three equivalent SeTm6 octahedra, edges with three equivalent TeTm6 octahedra, and edges with nine SeTm6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the second Se site, Se is bonded to six Tm atoms to form a mixture of edge and corner-sharing SeTm6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4SiSb2Se11 by Materials Project

Ba4SiSb2Se11 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.41–3.74 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to ten Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.35–3.91 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share an edgeedge with one SbSe5 square pyramid. There are a spread of Si–Se bond distances ranging from 2.28–2.30 Å. There are two inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.61–3.20 Å. In the second Sb5+ site, Sb5+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share an edgeedge with one SiSe4 tetrahedra. There are a spread of Sb–Se bond distances ranging from 2.58–3.17 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Sb5+, and two equivalent Se2- atoms. There are one shorter (2.44 Å) and one longer (3.39 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded to four equivalent Ba2+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing SeBa4Sb square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+ and two Sb5+ atoms. In the fourth Se2- site, Se2- is bonded to four equivalent Ba2+ and one Sb5+ atom to form a mixture of distorted corner and edge-sharing SeBa4Sb square pyramids. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to two Ba2+, one Si4+, one Sb5+, and one Se2- atom. The Se–Se bond length is 3.39 Å. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Si4+ atom to form distorted SeBa4Si square pyramids that share corners with four SeBa4Sb square pyramids, edges with three SeBa4Sb square pyramids, and a faceface with one SeBa4Si square pyramid. In the seventh Se2- site, Se2- is bonded to four equivalent Ba2+ and one Si4+ atom to form a mixture of distorted edge and face-sharing SeBa4Si square pyramids. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Se2- atom. The Se–Se bond length is 2.41 Å. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and five Se2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo15Pb3Se19 by Materials Project

Mo15Pb3Se19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are nine inequivalent Mo+2.13+ sites. In the first Mo+2.13+ site, Mo+2.13+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.58 Å) and two longer (2.61 Å) Mo–Se bond lengths. In the second Mo+2.13+ site, Mo+2.13+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.55–2.61 Å. In the third Mo+2.13+ site, Mo+2.13+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.57–2.71 Å. In the fourth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one PbSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mo–Se bond distances ranging from 2.53–2.72 Å. In the fifth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one PbSe6 octahedra, corners with four MoSe5 square pyramids, and edges with three MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mo–Se bond distances ranging from 2.54–2.74 Å. In the sixth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, an edgeedge with one PbSe6 octahedra, and edges with three MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.53–2.78 Å. In the seventh Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one PbSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mo–Se bond distances ranging from 2.51–2.76 Å. In the eighth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share a cornercorner with one PbSe6 octahedra, corners with three MoSe5 square pyramids, and edges with five MoSe5 square pyramids. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mo–Se bond distances ranging from 2.51–2.72 Å. In the ninth Mo+2.13+ site, Mo+2.13+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three MoSe5 square pyramids, an edgeedge with one PbSe6 octahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.62–2.79 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.83–3.56 Å. In the second Pb2+ site, Pb2+ is bonded to six Se2- atoms to form distorted PbSe6 octahedra that share corners with eight MoSe5 square pyramids and edges with four MoSe5 square pyramids. There are a spread of Pb–Se bond distances ranging from 2.88–3.14 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.13+ and one Pb2+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.13+ and one Pb2+ atom. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Mo+2.13+ and two Pb2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.13+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4FeCu10(SnSe4)5 by Materials Project

FeCu10Cd4(SnSe4)5 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Fe–Se bond lengths are 2.46 Å. There are five 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 CuSe4 tetrahedra, corners with four CdSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. In the second 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 CdSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. 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 SnSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In the fourth Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three equivalent FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. In the fifth Cu+1.10+ site, Cu+1.10+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three 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 2.44–2.49 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.70 Å) Cd–Se bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.69 Å) Cd–Se bond lengths. There are three inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.64–2.67 Å. In the second Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.63 Å) Sn–Se bond lengths. In the third Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four CdSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.62–2.64 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe3+, two Cu+1.10+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two equivalent Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the ninth Se2- site, Se2- is bonded to two Cu+1.10+, one Cd2+, and one Sn+3.60+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the tenth Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.10+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al12Ge(Se2O35)2 by Materials Project

Al12GeO36(SeO4)2(SeO3)2(O2)10 crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of eight oxygen molecules, six trioxidane molecules, six water molecules, two Al12GeO36 clusters, four SeO3 clusters, and four SeO4 clusters. In each Al12GeO36 cluster, there are six inequivalent Al sites. In the first Al site, Al is bonded in a distorted square co-planar geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.77–1.85 Å. In the second 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 1.81–2.41 Å. In the third Al site, Al is bonded to five O atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one AlO5 trigonal bipyramid and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–1.89 Å. In the fourth Al site, Al is bonded to five O atoms to form distorted AlO5 trigonal bipyramids that share a cornercorner with one GeO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, and an edgeedge with one AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.79–1.97 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one GeO4 tetrahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one GeO4 tetrahedra, an edgeedge with one AlO6 octahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.83–2.00 Å. Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four AlO6 octahedra and corners with two equivalent AlO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There is two shorter (1.75 Å) and two longer (1.81 Å) Ge–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the second O site, O is bonded in a water-like geometry to two Al atoms. In the third O site, O is bonded in a single-bond geometry to one Al atom. In the fourth O site, O is bonded in a water-like geometry to two Al atoms. In the fifth O site, O is bonded in a water-like geometry to two Al atoms. In the sixth O site, O is bonded in a water-like geometry to two Al atoms. In the seventh O site, O is bonded in a water-like geometry to two Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to two Al and one Ge atom. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Al and one Ge atom. In the tenth O site, O is bonded in a single-bond geometry to one Al atom. In the eleventh O site, O is bonded in a single-bond geometry to one Al atom. In the twelfth O site, O is bonded in a single-bond geometry to one Al atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Al atom. In the fourteenth O site, O is bonded in an L-shaped geometry to two equivalent Al atoms. In the fifteenth O site, O is bonded in a water-like geometry to two equivalent Al atoms. In the sixteenth O site, O is bonded in a water-like geometry to two Al atoms. In the seventeenth O site, O is bonded in a water-like geometry to two Al atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In each SeO3 cluster, Se is bonded in a trigonal planar geometry to three O atoms. All Se–O bond lengths are 1.63 Å. There are three 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 Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In each SeO4 cluster, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.75 Å. There are four 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 Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdFe4Cu10(SnSe4)5 by Materials Project

Fe4Cu10Cd(SnSe4)5 is Clathrate-derived structured and crystallizes in the monoclinic C2 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. There are one shorter (2.41 Å) and three longer (2.42 Å) Fe–Se bond lengths. 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 CuSe4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.43 Å) Fe–Se bond lengths. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three equivalent CdSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.39–2.41 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. In the third Cu1+ site, Cu1+ 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. There are two shorter (2.44 Å) and two longer (2.45 Å) Cu–Se bond lengths. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one CdSe4 tetrahedra, corners with three equivalent FeSe4 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 fifth Cu1+ site, Cu1+ 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. There are two shorter (2.44 Å) and two longer (2.45 Å) Cu–Se bond lengths. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Cd–Se bond lengths are 2.66 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 two equivalent FeSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.62–2.65 Å. In the second 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 CuSe4 tetrahedra. There are one shorter (2.68 Å) and three longer (2.69 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 corners with four equivalent FeSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.69 Å) and two longer (2.70 Å) Sn–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two equivalent Cu1+, one Cd2+, and one Sn+3.20+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the ninth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the tenth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.20+ atom to form corner-sharing SeFeCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3Mo15Se19 by Materials Project

Mo15Tl3Se19 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are nine inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.58 Å) and two longer (2.61 Å) Mo–Se bond lengths. In the second Mo+2.33+ site, Mo+2.33+ is bonded in a see-saw-like geometry to four Se2- atoms. All Mo–Se bond lengths are 2.59 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to one Tl1+ and four Se2- atoms to form a mixture of edge and corner-sharing MoTlSe4 trigonal bipyramids. The Mo–Tl bond length is 2.92 Å. There are a spread of Mo–Se bond distances ranging from 2.59–2.69 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 2.52–2.74 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with three MoSe5 square pyramids, and an edgeedge with one MoTlSe4 trigonal bipyramid. There are a spread of Mo–Se bond distances ranging from 2.57–2.74 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with three MoSe5 square pyramids, and an edgeedge with one MoTlSe4 trigonal bipyramid. There are a spread of Mo–Se bond distances ranging from 2.55–2.75 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 2.52–2.75 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 2.55–2.74 Å. In the ninth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with three MoSe5 square pyramids, a cornercorner with one MoTlSe4 trigonal bipyramid, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.75 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.15–3.74 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to one Mo+2.33+ and six Se2- atoms. There are a spread of Tl–Se bond distances ranging from 2.87–3.25 Å. There are eleven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Tl1+ atom. 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 5-coordinate geometry to four Mo+2.33+ and one Tl1+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.33+ and one Tl1+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Tl1+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Tl1+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ and one Tl1+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Tl1+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Tl1+ atom. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Mo+2.33+ and two Tl1+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mo+2.33+ and one Tl1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Fe2Cu10(SnSe4)5 by Materials Project

Fe2Cu10Zn3(SnSe4)5 is Clathrate-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.44 Å) Fe–Se bond lengths. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and corners with four SnSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one FeSe4 tetrahedra, corners with three equivalent ZnSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.42–2.44 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra, corners with four ZnSe4 tetrahedra, and corners with four equivalent SnSe4 tetrahedra. All Cu–Se bond lengths are 2.43 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one ZnSe4 tetrahedra, corners with three equivalent FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are a spread of Cu–Se bond distances ranging from 2.43–2.45 Å. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are three shorter (2.44 Å) and one longer (2.45 Å) Cu–Se bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are three inequivalent Sn+3.60+ sites. In the first Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent ZnSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. There are one shorter (2.65 Å) and three longer (2.66 Å) Sn–Se bond lengths. In the second Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four ZnSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.64 Å) Sn–Se bond lengths. In the third Sn+3.60+ site, Sn+3.60+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight CuSe4 tetrahedra. There are two shorter (2.67 Å) and two longer (2.68 Å) Sn–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the third Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fourth Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the fifth Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu1+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the sixth Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the seventh Se2- site, Se2- is bonded to two equivalent Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the eighth Se2- site, Se2- is bonded to two Cu1+, one Zn2+, and one Sn+3.60+ atom to form corner-sharing SeZnCu2Sn tetrahedra. In the ninth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra. In the tenth Se2- site, Se2- is bonded to one Fe3+, two Cu1+, and one Sn+3.60+ atom to form corner-sharing SeFeCu2Sn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Enterprise: Exploration of Concepts, Perspectives and Implications for Systems Engineering

The purpose of this paper is to explore the concept of ‘enterprise’ in the context of Systems Engineering (SE). The term ‘enterprise’ has been used extensively to generally describe large complex entities that have an extensive scope of operations. However, a deeper examination of ‘enterprise’ significance for SE can provide insights as our challenges continue with increasingly complex, uncertain, ambiguous, and integrated entities struggling to thrive in the future. The paper explores three central topics. First, the concept of enterprise is introduced as a central aspect of the future focus for SE, as recognized in the INCOSE SE Vision 2035. Second, a more detailed examination of the enterprise concept is developed in relationship to SE. The thrust of this examination is to understand the nature and role of ‘enterprise’ across a broad spectrum of literature and knowledge, ultimately providing a more informed perspective of enterprise for SE. As part of this exploration, a bibliometric analysis of the term ‘enterprise’ is performed. This exploration extracts key themes (clusters) in the ‘enterprise’ literature. Third, challenges for further development and inculcation of ‘enterprise’ within the SE discipline and support for realization of the SE 2035 Vision are suggested. These challenges point out the need to ‘think differently’ about ‘enterprise’ within the SE context. ‘Enterprise’ is proposed as a central, albeit different, perspective for the SE discipline. Finally, the paper closes with a first–generation perspective for ‘enterprise’ in pursuit of the SE Vision 2035.

42 ENGINEERING↗
DOE OSTI2024

Selenium interaction with iron minerals: Quantitative comparison of sorption and coprecipitation impacts on mobility

Given the significance of selenium (Se) as a micronutrient, the radioactive nature of some of its isotopes, and its affinity to iron (Fe) minerals, extensive research has been conducted on the sorption mechanisms between Se and these minerals. Here, in this study, we employ sorption data sourced from the L-SCIE database and coprecipitation data from available literature to achieve the following objectives: i) establish coherence between adsorption and coprecipitation processes, ii) quantitatively evaluate the importance of these processes in nuclear waste repository science, and iii) propose a forward-looking approach for integrating coprecipitation into reactive transport models. Our findings indicate that a correlation between Se adsorption and coprecipitation can be established using the λ formalism. The comparable log(λ Se(IV) /λ Se(VI) ) ratios derived from adsorption and coprecipitation experiments suggest that these processes can be quantitatively compared and evaluated using our numerical approach. Across all iron oxide phases examined, coprecipitation leads to significantly greater immobilization of Se compared to adsorption. Specifically, for hydrous ferric oxide, hematite, and goethite, coprecipitation is predicted to result in 100–1000 times more Se immobilization compared to adsorption, irrespective of the Se oxidation state (Se(IV) or Se(VI)); notably stronger immobilization potential via coprecipitation was observed for magnetite. The modeling approach and quantitative analysis presented herein clearly highlight the importance of including coprecipitation processes when simulating Se (and other elements) transport, particularly under conditions where mineral compositions are transient or evolving with time. Neglecting coprecipitation in models is likely to lead to significant overestimates of migration.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗