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Materials Data on Ir3Se by Materials Project

Ir3Se is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to eight Ir and four equivalent Se atoms to form distorted IrIr8Se4 cuboctahedra that share corners with twelve equivalent IrIr8Se4 cuboctahedra, edges with eight equivalent SeIr12 cuboctahedra, edges with sixteen IrIr8Se4 cuboctahedra, faces with four equivalent SeIr12 cuboctahedra, and faces with fourteen IrIr8Se4 cuboctahedra. There are four shorter (2.76 Å) and four longer (2.85 Å) Ir–Ir bond lengths. All Ir–Se bond lengths are 2.76 Å. In the second Ir site, Ir is bonded to eight equivalent Ir and four equivalent Se atoms to form IrIr8Se4 cuboctahedra that share corners with four equivalent IrIr8Se4 cuboctahedra, corners with eight equivalent SeIr12 cuboctahedra, edges with twenty-four IrIr8Se4 cuboctahedra, faces with six equivalent SeIr12 cuboctahedra, and faces with twelve IrIr8Se4 cuboctahedra. All Ir–Se bond lengths are 2.85 Å. Se is bonded to twelve Ir atoms to form SeIr12 cuboctahedra that share corners with four equivalent SeIr12 cuboctahedra, corners with eight equivalent IrIr8Se4 cuboctahedra, edges with eight equivalent SeIr12 cuboctahedra, edges with sixteen equivalent IrIr8Se4 cuboctahedra, faces with four equivalent SeIr12 cuboctahedra, and faces with fourteen IrIr8Se4 cuboctahedra.

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Materials Data on YbPrSe2 by Materials Project

YbPrSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Yb is bonded to six equivalent Se atoms to form YbSe6 octahedra that share corners with six equivalent PrSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent PrSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Yb–Se bond lengths are 2.93 Å. Pr is bonded to six equivalent Se atoms to form PrSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent PrSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Pr–Se bond lengths are 3.03 Å. Se is bonded to three equivalent Yb and three equivalent Pr atoms to form a mixture of corner and edge-sharing SeYb3Pr3 octahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on Na5AgGe2Se7 by Materials Project

Na5AgGe2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with two equivalent GeSe4 tetrahedra, edges with four equivalent NaSe6 octahedra, edges with two equivalent AgSe4 tetrahedra, and edges with two equivalent GeSe4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Na–Se bond distances ranging from 3.02–3.24 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 octahedra that share corners with two NaSe6 octahedra, a cornercorner with one GeSe4 tetrahedra, corners with three equivalent AgSe4 tetrahedra, edges with four NaSe6 octahedra, and edges with three equivalent GeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–37°. There are a spread of Na–Se bond distances ranging from 3.07–3.20 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.92–3.17 Å. Ag1+ is bonded to four Se2- atoms to form distorted AgSe4 tetrahedra that share corners with six equivalent NaSe6 octahedra, corners with four equivalent GeSe4 tetrahedra, and edges with two equivalent NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–91°. There are two shorter (2.70 Å) and two longer (2.79 Å) Ag–Se bond lengths. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two NaSe6 octahedra, a cornercorner with one GeSe4 tetrahedra, corners with two equivalent AgSe4 tetrahedra, and edges with four NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 16–66°. There are three shorter (2.37 Å) and one longer (2.44 Å) Ge–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Na1+, one Ag1+, and one Ge4+ atom to form distorted SeNa3AgGe trigonal bipyramids that share corners with seven SeNa5Ge octahedra, corners with two equivalent SeNa3AgGe trigonal bipyramids, and edges with four SeNa5Ge octahedra. The corner-sharing octahedra tilt angles range from 20–77°. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ge4+ atoms. In the third Se2- site, Se2- is bonded to four Na1+, one Ag1+, and one Ge4+ atom to form SeNa4AgGe octahedra that share corners with three SeNa5Ge octahedra, corners with two equivalent SeNa3AgGe trigonal bipyramids, edges with five SeNa5Ge octahedra, and edges with three equivalent SeNa3AgGe trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–70°. In the fourth Se2- site, Se2- is bonded to five Na1+ and one Ge4+ atom to form SeNa5Ge octahedra that share corners with two SeNa5Ge octahedra, corners with five equivalent SeNa3AgGe trigonal bipyramids, edges with six SeNa5Ge octahedra, and an edgeedge with one SeNa3AgGe trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–12°.

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Materials Data on U3P2Se by Materials Project

U3P2Se is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to four equivalent P and two equivalent Se atoms to form a mixture of corner and edge-sharing UP4Se2 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.78 Å. Both U–Se bond lengths are 2.81 Å. In the second U site, U is bonded to four equivalent P and two equivalent Se atoms to form a mixture of corner and edge-sharing UP4Se2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.76 Å) and two longer (2.81 Å) U–P bond lengths. Both U–Se bond lengths are 2.88 Å. P is bonded to six U atoms to form PU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four equivalent PU6 octahedra, edges with five equivalent SeU6 octahedra, and edges with seven equivalent PU6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. Se is bonded to six U atoms to form SeU6 octahedra that share corners with two equivalent SeU6 octahedra, corners with four equivalent PU6 octahedra, edges with two equivalent SeU6 octahedra, and edges with ten equivalent PU6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

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Materials Data on CdFeCu4(SnSe4)2 by Materials Project

FeCu4Cd(SnSe4)2 is Clathrate-derived structured and crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Fe3+ is bonded to four equivalent Se2- atoms to form FeSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Fe–Se bond lengths are 2.45 Å. Cu+1.25+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent FeSe4 tetrahedra, corners with two equivalent CdSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four SnSe4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.45 Å) Cu–Se bond lengths. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with four equivalent SnSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Cd–Se bond lengths are 2.66 Å. There are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent CdSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.62 Å. In the second Sn3+ site, Sn3+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share corners with four equivalent FeSe4 tetrahedra and corners with eight equivalent CuSe4 tetrahedra. All Sn–Se bond lengths are 2.66 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Cu+1.25+, one Cd2+, and one Sn3+ atom to form corner-sharing SeCdCu2Sn tetrahedra. In the second Se2- site, Se2- is bonded to one Fe3+, two equivalent Cu+1.25+, and one Sn3+ atom to form corner-sharing SeFeCu2Sn tetrahedra.

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Materials Data on Zn4CdSe5 by Materials Project

CdZn4Se5 is Enargite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with six equivalent CdSe4 tetrahedra and corners with six ZnSe4 tetrahedra. There are three shorter (2.63 Å) and one longer (2.67 Å) Cd–Se bond lengths. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent CdSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.51 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. There are one shorter (2.50 Å) and three longer (2.51 Å) Zn–Se bond lengths. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.52 Å) Zn–Se bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent CdSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.51 Å) Zn–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cd2+ and three equivalent Zn2+ atoms to form corner-sharing SeZn3Cd tetrahedra. In the second Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the third Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fifth Se2- site, Se2- is bonded to three equivalent Cd2+ and one Zn2+ atom to form corner-sharing SeZnCd3 tetrahedra.

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Materials Data on U4TeSe7 by Materials Project

U4TeSe7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 9-coordinate geometry to one Te2- and eight Se2- atoms. The U–Te bond length is 3.28 Å. There are a spread of U–Se bond distances ranging from 2.84–3.17 Å. In the second U4+ site, U4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.25 Å. In the third U4+ site, U4+ is bonded in a 9-coordinate geometry to two equivalent Te2- and seven Se2- atoms. Both U–Te bond lengths are 3.18 Å. There are a spread of U–Se bond distances ranging from 2.87–3.34 Å. In the fourth U4+ site, U4+ is bonded in a 9-coordinate geometry to two equivalent Te2- and seven Se2- atoms. Both U–Te bond lengths are 3.30 Å. There are a spread of U–Se bond distances ranging from 2.85–3.10 Å. Te2- is bonded in a 7-coordinate geometry to five U4+ and two equivalent Se2- atoms. Both Te–Se bond lengths are 3.31 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U4+ atoms to form distorted corner-sharing SeU4 tetrahedra. In the second Se2- site, Se2- is bonded to four U4+ atoms to form distorted corner-sharing SeU4 tetrahedra. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four U4+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four U4+ and two equivalent Te2- atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U4+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to five U4+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five U4+ atoms.

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Materials Data on Nd6Ge3Se14 by Materials Project

Nd6Ge3Se14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.99–3.33 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.98–3.28 Å. There are three inequivalent Ge+3.33+ sites. In the first Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ge–Se bond lengths. In the second Ge+3.33+ site, Ge+3.33+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.35 Å) and three longer (2.41 Å) Ge–Se bond lengths. In the third Ge+3.33+ site, Ge+3.33+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.82 Å) and three longer (2.86 Å) Ge–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Ge+3.33+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Nd3+ and one Ge+3.33+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge+3.33+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ge+3.33+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ge+3.33+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ge+3.33+ atom.

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Materials Data on Tl(MoSe)3 by Materials Project

Tl(MoSe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Mo is bonded in a distorted see-saw-like geometry to six equivalent Mo and four equivalent Se atoms. There are two shorter (2.67 Å) and four longer (2.73 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.63–2.71 Å. Tl is bonded in a trigonal planar geometry to three equivalent Se atoms. All Tl–Se bond lengths are 3.15 Å. Se is bonded in a 5-coordinate geometry to four equivalent Mo and one Tl atom.

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Materials Data on MgScSe3 by Materials Project

MgScSe3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent Se+1.67- atoms to form MgSe6 octahedra that share corners with nine equivalent ScSe6 octahedra, edges with three equivalent MgSe6 octahedra, and a faceface with one ScSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are three shorter (2.67 Å) and three longer (2.80 Å) Mg–Se bond lengths. Sc3+ is bonded to six equivalent Se+1.67- atoms to form ScSe6 octahedra that share corners with nine equivalent MgSe6 octahedra, edges with three equivalent ScSe6 octahedra, and a faceface with one MgSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are three shorter (2.68 Å) and three longer (2.72 Å) Sc–Se bond lengths. Se+1.67- is bonded to two equivalent Mg2+ and two equivalent Sc3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2Sc2 trigonal pyramids.

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Materials Data on Tl2GaCu3Se4 by Materials Project

Cu3Tl2GaSe4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent GaSe4 tetrahedra and edges with four CuSe4 tetrahedra. All Cu–Se bond lengths are 2.55 Å. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, edges with two equivalent CuSe4 tetrahedra, and edges with two equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra, edges with two equivalent CuSe4 tetrahedra, and edges with two equivalent GaSe4 tetrahedra. All Cu–Se bond lengths are 2.52 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.42–3.47 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and edges with four CuSe4 tetrahedra. All Ga–Se bond lengths are 2.50 Å. Se2- is bonded in a 8-coordinate geometry to three Cu1+, four equivalent Tl1+, and one Ga3+ atom.

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Materials Data on U5As3Se2 by Materials Project

U5As3Se2 is Heusler-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a body-centered cubic geometry to five As and three equivalent Se atoms. There are a spread of U–As bond distances ranging from 3.03–3.06 Å. All U–Se bond lengths are 3.05 Å. In the second U site, U is bonded in a body-centered cubic geometry to four equivalent As and four equivalent Se atoms. All U–As bond lengths are 3.05 Å. All U–Se bond lengths are 3.05 Å. There are three inequivalent As sites. In the first As site, As is bonded in a body-centered cubic geometry to eight U atoms. In the second As site, As is bonded in a body-centered cubic geometry to eight equivalent U atoms. In the third As site, As is bonded in a body-centered cubic geometry to eight equivalent U atoms. Se is bonded in a body-centered cubic geometry to eight U atoms.

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Materials Data on MnZn4Se5 by Materials Project

MnZn4Se5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six ZnSe4 tetrahedra. All Mn–Se bond lengths are 2.52 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.50 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.50 Å) Zn–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SeMn3Zn tetrahedra. In the second Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the third Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fifth Se2- site, Se2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra.

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Materials Data on Tl2Mo9Se11 by Materials Project

Mo9Tl2Se11 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Mo+2.22+ sites. In the first Mo+2.22+ site, Mo+2.22+ 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 second Mo+2.22+ site, Mo+2.22+ 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 2.53–2.73 Å. In the third Mo+2.22+ site, Mo+2.22+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mo–Se bond distances ranging from 2.60–2.73 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.12–3.68 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.10–3.49 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.22+ and one Tl1+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.22+ and one Tl1+ atom. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Mo+2.22+ and two equivalent Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.22+ and one Tl1+ atom.

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Materials Data on Zn4CoSe5 by Materials Project

CoZn4Se5 is Chalcopyrite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Co2+ is bonded to four Se2- atoms to form CoSe4 tetrahedra that share corners with two equivalent CoSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. There are a spread of Co–Se bond distances ranging from 2.40–2.44 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent CoSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.47–2.49 Å. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent CoSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.48 Å. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent CoSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Zn–Se bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with two equivalent CoSe4 tetrahedra and corners with ten ZnSe4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Zn–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the second Se2- site, Se2- is bonded to two equivalent Co2+ and two Zn2+ atoms to form corner-sharing SeZn2Co2 tetrahedra. In the third Se2- site, Se2- is bonded to one Co2+ and three Zn2+ atoms to form corner-sharing SeZn3Co tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fifth Se2- site, Se2- is bonded to one Co2+ and three Zn2+ atoms to form corner-sharing SeZn3Co tetrahedra.

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Materials Data on NaCoSeO6F by Materials Project

NaCoSeO6F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to five O and one F atom. There are a spread of Na–O bond distances ranging from 2.30–2.61 Å. The Na–F bond length is 2.33 Å. Co is bonded to four O and two equivalent F atoms to form CoO4F2 octahedra that share corners with two equivalent CoO4F2 octahedra and corners with two equivalent SeO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.65 Å) and two longer (2.03 Å) Co–O bond length. Both Co–F bond lengths are 2.00 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent CoO4F2 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Se–O bond distances ranging from 1.63–1.73 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Co, 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 bent 150 degrees geometry to one Na and one Se atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Co atom. F is bonded in a distorted trigonal planar geometry to one Na and two equivalent Co atoms.

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Materials Data on Ag3Se by Materials Project

Ag3Se is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ag sites. In the first Ag site, Ag is bonded to eight Ag and four equivalent Se atoms to form distorted AgAg8Se4 cuboctahedra that share corners with four equivalent SeAg12 cuboctahedra, corners with fourteen AgAg8Se4 cuboctahedra, edges with six equivalent SeAg12 cuboctahedra, edges with twelve AgAg8Se4 cuboctahedra, faces with four equivalent SeAg12 cuboctahedra, and faces with sixteen AgAg8Se4 cuboctahedra. There are a spread of Ag–Ag bond distances ranging from 2.94–3.09 Å. All Ag–Se bond lengths are 3.01 Å. In the second Ag site, Ag is bonded to eight Ag and four equivalent Se atoms to form distorted AgAg8Se4 cuboctahedra that share corners with four equivalent SeAg12 cuboctahedra, corners with fourteen AgAg8Se4 cuboctahedra, edges with six equivalent SeAg12 cuboctahedra, edges with twelve AgAg8Se4 cuboctahedra, faces with four equivalent SeAg12 cuboctahedra, and faces with sixteen AgAg8Se4 cuboctahedra. All Ag–Ag bond lengths are 2.96 Å. All Ag–Se bond lengths are 3.01 Å. Se is bonded to twelve Ag atoms to form SeAg12 cuboctahedra that share corners with six equivalent SeAg12 cuboctahedra, corners with twelve AgAg8Se4 cuboctahedra, edges with eighteen AgAg8Se4 cuboctahedra, faces with eight equivalent SeAg12 cuboctahedra, and faces with twelve AgAg8Se4 cuboctahedra.

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DOE OSTI2020

Materials Data on Mg16Al12Se by Materials Project

Mg16Al12Se crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.03–3.24 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.14 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, six equivalent Al, and one Se atom. All Mg–Al bond lengths are 3.10 Å. The Mg–Se bond length is 3.21 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.16 Å. There are a spread of Mg–Al bond distances ranging from 3.04–3.11 Å. In the fourth Mg site, Mg is bonded in a distorted single-bond geometry to six Mg, five Al, and one Se atom. There are two shorter (3.16 Å) and two longer (3.25 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.97–3.25 Å. The Mg–Se bond length is 2.75 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.26 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.13 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.67 Å) and two longer (2.75 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. Both Al–Al bond lengths are 2.79 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Al–Al bond lengths. Se is bonded in a distorted tetrahedral geometry to four Mg atoms.

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