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DOE OSTI2020

Materials Data on Tl9SbSe6 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K12In2Se9 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(Mo3Se4)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cr11Se20 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re(Se2Cl3)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Se3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4P2PdSe8 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y8Cu3(GeSe7)3 by Materials Project

Y8Cu3(GeSe7)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are eight inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.91–3.50 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.87–3.06 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.84–3.38 Å. In the fourth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.91–3.46 Å. In the fifth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.89–3.22 Å. In the sixth Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.84–3.35 Å. In the seventh Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.88–3.42 Å. In the eighth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Y–Se bond distances ranging from 2.89–3.13 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three Se2- atoms. There are a spread of Cu–Se bond distances ranging from 2.36–2.38 Å. In the second Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three Se2- atoms. There are two shorter (2.34 Å) and one longer (2.38 Å) Cu–Se bond lengths. In the third Cu2+ site, Cu2+ is bonded in a trigonal planar geometry to three Se2- atoms. There are one shorter (2.36 Å) and two longer (2.37 Å) Cu–Se bond lengths. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.34–2.42 Å. In the second Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.37–2.41 Å. In the third Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ge–Se bond distances ranging from 2.39–2.43 Å. There are twenty-one inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two Y3+ and one Ge4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Y3+ and one Ge4+ atom. In the tenth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three Y3+ and one Ge4+ atom. In the eleventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two Y3+ and one Ge4+ atom. In the twelfth Se2- site, Se2- is bonded in a tetrahedral geometry to three Y3+ and one Ge4+ atom. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the fourteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Y3+ and one Cu2+ atom. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the nineteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom. In the twentieth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Y3+ and one Cu2+ atom. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to three Y3+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSe2NO11 by Materials Project

ErNSe2O9O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one ErNSe2O9 sheet oriented in the (0, 0, 1) direction. In the ErNSe2O9 sheet, Er is bonded to six O atoms to form ErO6 octahedra that share corners with three equivalent SeO4 tetrahedra. There are a spread of Er–O bond distances ranging from 2.18–2.29 Å. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.55 Å) N–O bond length. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 35–56°. There are a spread of Se–O bond distances ranging from 1.67–2.01 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.68–1.88 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a water-like geometry to one Se and one O atom. The O–O bond length is 1.35 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Er and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Er and one Se atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one N and one Se atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Er and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Se3N2O15 by Materials Project

Cd2Se3O14N2O crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two hydroxylamine, o-amino- molecules and one Cd2Se3O14 framework. In the Cd2Se3O14 framework, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with five SeO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.26–2.39 Å. There are two inequivalent Se+5.33+ sites. In the first Se+5.33+ site, Se+5.33+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Se–O bond distances ranging from 1.64–1.74 Å. In the second Se+5.33+ site, Se+5.33+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with four equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is one shorter (1.67 Å) and three longer (1.68 Å) Se–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Se+5.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cd2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Se+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se+5.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Se+5.33+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cd2+ and one Se+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSe2O9 by Materials Project

LaSe2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.39–2.77 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.73 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one La atom. In the fourth O site, O is bonded in a single-bond geometry to one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one La atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent La and one Se atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent La and one Se atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Se atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Yb7Se12 by Materials Project

Rb3Yb7Se12 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.51–3.97 Å. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–4.17 Å. In the third Rb1+ site, Rb1+ is bonded to six Se2- atoms to form distorted RbSe6 octahedra that share edges with two equivalent RbSe6 octahedra and edges with four YbSe6 octahedra. There are a spread of Rb–Se bond distances ranging from 3.41–3.90 Å. There are seven inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.81–2.96 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.80–3.47 Å. In the third Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.78–3.41 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to six Se2- atoms. There are a spread of Yb–Se bond distances ranging from 2.77–3.47 Å. In the fifth Yb3+ site, Yb3+ is bonded to six Se2- atoms to form edge-sharing YbSe6 octahedra. There are a spread of Yb–Se bond distances ranging from 2.82–3.06 Å. In the sixth Yb3+ site, Yb3+ is bonded to six Se2- atoms to form distorted YbSe6 octahedra that share edges with two equivalent RbSe6 octahedra and edges with two equivalent YbSe6 octahedra. There are a spread of Yb–Se bond distances ranging from 2.88–3.52 Å. In the seventh Yb3+ site, Yb3+ is bonded to six Se2- atoms to form distorted YbSe6 octahedra that share edges with two equivalent RbSe6 octahedra and edges with two equivalent YbSe6 octahedra. There are a spread of Yb–Se bond distances ranging from 2.86–3.44 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+ and three Yb3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Rb1+ and three Yb3+ atoms to form distorted SeRb2Yb3 square pyramids that share corners with two equivalent SeRb3Yb3 octahedra and edges with two equivalent SeRb2Yb3 square pyramids. The corner-sharing octahedral tilt angles are 72°. In the third Se2- site, Se2- is bonded to one Rb1+ and five Yb3+ atoms to form distorted SeRbYb5 square pyramids that share corners with two equivalent SeRb3Yb3 octahedra, an edgeedge with one SeRb3Yb3 octahedra, and edges with two equivalent SeRbYb5 square pyramids. The corner-sharing octahedral tilt angles are 11°. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to one Rb1+ and five Yb3+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and three Yb3+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Yb3+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+ and three Yb3+ atoms. In the eighth Se2- site, Se2- is bonded to three Rb1+ and three Yb3+ atoms to form distorted SeRb3Yb3 octahedra that share corners with four SeRb2Yb3 square pyramids, edges with two equivalent SeRb3Yb3 octahedra, and an edgeedge with one SeRbYb5 square pyramid. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, two Yb3+, and two equivalent Se2- atoms. Both Se–Se bond lengths are 2.53 Å. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Rb1+, four Yb3+, and two equivalent Se2- atoms. Both Se–Se bond lengths are 2.52 Å. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Se2- atoms. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Yb3+ and two equivalent Se2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2Se8Br by Materials Project

Ta2Se8Br crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to eight Se1- atoms to form face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.57–2.80 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded to seven Se1- and one Br1- atom to form distorted face-sharing TaSe7Br hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.61–2.74 Å. The Ta–Br bond length is 2.66 Å. In the third Ta+4.50+ site, Ta+4.50+ is bonded to eight Se1- atoms to form face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.59–2.77 Å. In the fourth Ta+4.50+ site, Ta+4.50+ is bonded to eight Se1- atoms to form face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.60–2.74 Å. There are sixteen inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the fourth Se1- site, Se1- is bonded in a 1-coordinate geometry to one Ta+4.50+ atom. In the fifth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one Se1- atom. The Se–Se bond length is 2.39 Å. In the sixth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one Se1- atom. The Se–Se bond length is 2.40 Å. In the seventh Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the eighth Se1- site, Se1- is bonded in a 1-coordinate geometry to two Ta+4.50+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.16 Å. In the ninth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the tenth Se1- site, Se1- is bonded in a 3-coordinate geometry to two Ta+4.50+ and one Br1- atom. The Se–Br bond length is 3.12 Å. In the eleventh Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+, one Se1-, and one Br1- atom. The Se–Se bond length is 2.41 Å. The Se–Br bond length is 3.10 Å. In the twelfth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the thirteenth Se1- site, Se1- is bonded in a 1-coordinate geometry to two Ta+4.50+, one Se1-, and one Br1- atom. The Se–Br bond length is 3.13 Å. In the fourteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ and one Se1- atom. In the fifteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. In the sixteenth Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.50+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to one Ta+4.50+ atom. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Se1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSe2NO11 by Materials Project

Gd(SeO4)2NOO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules; two nitroxyl molecules; and one Gd(SeO4)2 sheet oriented in the (0, 0, 1) direction. In the Gd(SeO4)2 sheet, Gd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.46 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.72 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Gd and 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 Gd atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Se atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Gd and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Gd and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5In3P6Se19 by Materials Project

K5In3P6Se19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.74 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.92 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.77 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.56 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.98 Å. There are three inequivalent In1+ sites. In the first In1+ site, In1+ is bonded to six Se2- atoms to form corner-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.74–2.93 Å. In the second In1+ site, In1+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 2.59–2.70 Å. In the third In1+ site, In1+ is bonded to five Se2- atoms to form corner-sharing InSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of In–Se bond distances ranging from 2.66–3.04 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.26 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.26 Å. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.16 Å) and two longer (2.26 Å) P–Se bond lengths. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.17 Å) and one longer (2.24 Å) P–Se bond lengths. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.15–2.27 Å. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.24 Å. There are nineteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one K1+ and three In1+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In1+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In1+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to two K1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In1+, and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to three K1+ and one P5+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one In1+, and one P5+ atom. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two K1+ and one P5+ atom. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one In1+, and one P5+ atom. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to two equivalent K1+, one In1+, and one P5+ atom. In the eighteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one In1+, and one P5+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two K1+, one In1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSe2NO11 by Materials Project

TmNSe2O9O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one TmNSe2O9 sheet oriented in the (0, 0, 1) direction. In the TmNSe2O9 sheet, Tm is bonded to six O atoms to form TmO6 octahedra that share corners with three equivalent SeO4 tetrahedra. There are a spread of Tm–O bond distances ranging from 2.17–2.27 Å. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.56 Å) N–O bond length. There are two inequivalent Se sites. In the first Se site, Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent TmO6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Se–O bond distances ranging from 1.67–1.99 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.69 Å) and one longer (1.87 Å) Se–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Tm and one Se atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a water-like geometry to one Se and one O atom. The O–O bond length is 1.36 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Tm and one O atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Tm and one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Tm and one Se atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Tm and one Se atom. In the eighth O site, O is bonded in a water-like geometry to one N and one Se atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Tm and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Characterization of Arsenic and Selenium in Coal Fly Ash to Improve Evaluations for Disposal and Reuse Potential (Final Technical Report)

Coal fly ash is a high volume waste material that is discarded in landfills and surface water impoundments across the U.S. and is also widely recycled for a variety of applications. The leaching of potential of contaminants of concern, such as arsenic (As) and selenium (Se), is often the driver of risk assessments for coal ash disposal and reuse. The extent of leachable As and Se depends on several factors related to environmental conditions and fly ash characteristics. Previous studies employed various methods to delineate the concentration, chemical form, and distribution of As and Se in fly ash materials. However, few studies have attempted to directly correlate these properties to mobilization parameters relevant to disposal and reuse. Instead, the coal residuals industries often rely upon standardized leaching protocols that can be laborious or involve hazardous chemicals. The goals of the project were to: 1) Develop and evaluate a characterization protocol that can be used to screen fly ash samples for leachability of As and Se; 2) Characterize As, Se, and associated constituents of fly ash particles at multiple length scales (nanometer to micrometer) to determine if elemental associations differ as a function of the resolution of characterization; and 3) Establish a predictive model for the chemical composition of coal ash produced annually at major U.S. coal fired power facilities on 50-year national coal supply records. For the first objective, we performed leaching experiments with 52 fly ash samples collected from 15 different U.S. power plants and representing coal feedstocks from the three major domestic coal regions. For this work, we assessed the mobilization potential of As and Se in fly ash based on standardized leaching protocols and performed multivariate and lasso regression analyses to explore correlations of leachable As and Se contents with characteristics such as major element contents, loss on ignition (LOI) and pH. The results of regression models indicated that major elements (Fe, Ca, Al) for a wide range of fly ashes can serve as predictor variables for the leaching potential of As, but not for Se. LOI and pH were not important predictive variables in the models. Both regression approaches resulted in relatively strong fits for leachable As (correlation coefficient R 2 = 0.78 for both models) compared to models for leachable Se (R 2 = 0.49). Overall, these results suggest that correlation models combined with on-site elemental analysis with portable analyzers may enable a screening method for leachable As in coal ash. For the second objective, we utilized nanoscale 2-D imaging (30-50 nm spot size) with the Hard X-ray Nanoprobe (HXN) in combination with microprobe X-ray capabilities (~5 µm resolution) to determine As and Se elemental associations in fly ash particles. Speciation of As and Se was also measured at the nano- to microscale with X-ray absorption spectroscopy. The enhanced resolution of HXN showed As and Se that were diffusely located around or comingled with Ca- and Fe-rich particles. The results also showed nanoparticles of Se attached to the surface of fly ash grains. Overall, a comparison of As and Se species across scales highlights the heterogeneity and complexity of chemical associations for these trace elements of concern in coal fly ash. For the final objective, we developed a predictive model for major element composition of coal ash in reserve at disposal sites of major U.S. coal fired power plants. This model was constructed from coal purchase records of 705 power stations from 1973-2022 and was trained on coal ash composition data showing that coal ash elemental composition is strongly associated with the source of feedstock coal. The model showed regional shifts in the major element contents of ash produced by power plants in the last 50 years, particularly for calcium and iron (expressed as %CaO and %Fe 2 O 3 ), as coal-fired power stations changed their source of coal over this time frame. Our approach enables an estimation of coal ash chemical composition that is stored in waste impoundments at individual power stations. Such information can help delineate the regional market potential for material applications that would utilize coal ash harvested from disposal sites across the U.S.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2020

Materials Data on Rh3Se8 by Materials Project

Rh3Se8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Rh+3.33+ is bonded to six Se+1.25- atoms to form corner-sharing RhSe6 octahedra. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Rh–Se bond distances ranging from 2.52–2.54 Å. There are two inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to two equivalent Rh+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.44 Å. In the second Se+1.25- site, Se+1.25- is bonded in a 4-coordinate geometry to three equivalent Rh+3.33+ and one Se+1.25- atom. The Se–Se bond length is 2.51 Å.

36 MATERIALS SCIENCE↗