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DOE OSTI2020

Materials Data on Tm4CdSe7 by Materials Project

Tm4CdSe7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to seven Se2- atoms to form distorted TmSe7 pentagonal bipyramids that share corners with four TmSe6 octahedra, corners with four equivalent CdSe6 octahedra, an edgeedge with one CdSe6 octahedra, edges with three equivalent TmSe6 octahedra, edges with two equivalent TmSe7 pentagonal bipyramids, and faces with two equivalent TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 23–68°. There are a spread of Tm–Se bond distances ranging from 2.82–3.15 Å. In the second Tm3+ site, Tm3+ is bonded to seven Se2- atoms to form distorted TmSe7 pentagonal bipyramids that share corners with two equivalent CdSe6 octahedra, corners with six TmSe6 octahedra, edges with four TmSe6 octahedra, edges with two equivalent TmSe7 pentagonal bipyramids, and faces with two equivalent TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Tm–Se bond distances ranging from 2.81–3.08 Å. In the third Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share a cornercorner with one TmSe6 octahedra, a cornercorner with one CdSe6 octahedra, corners with four TmSe7 pentagonal bipyramids, edges with two equivalent TmSe6 octahedra, and edges with six TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Tm–Se bond distances ranging from 2.76–2.84 Å. In the fourth Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share a cornercorner with one TmSe6 octahedra, corners with two equivalent CdSe6 octahedra, corners with six TmSe7 pentagonal bipyramids, edges with two equivalent TmSe6 octahedra, edges with three equivalent CdSe6 octahedra, and an edgeedge with one TmSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–54°. There are a spread of Tm–Se bond distances ranging from 2.74–2.88 Å. Cd2+ is bonded to six Se2- atoms to form CdSe6 octahedra that share corners with three TmSe6 octahedra, corners with six TmSe7 pentagonal bipyramids, edges with two equivalent CdSe6 octahedra, edges with three equivalent TmSe6 octahedra, and an edgeedge with one TmSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–56°. There are a spread of Cd–Se bond distances ranging from 2.77–2.90 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Tm3+ and one Cd2+ atom to form distorted SeTm4Cd trigonal bipyramids that share corners with five SeTm3Cd tetrahedra, corners with four SeTm5 trigonal bipyramids, an edgeedge with one SeTm4 tetrahedra, and edges with five SeTm4Cd trigonal bipyramids. In the second Se2- site, Se2- is bonded to three Tm3+ and two equivalent Cd2+ atoms to form distorted SeTm3Cd2 trigonal bipyramids that share corners with five SeTm3Cd tetrahedra, corners with four SeTm5 trigonal bipyramids, an edgeedge with one SeTm3Cd tetrahedra, and edges with five SeTm4Cd trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Tm3+ atoms to form distorted SeTm5 trigonal bipyramids that share corners with four equivalent SeTm3Cd tetrahedra, corners with six SeTm4Cd trigonal bipyramids, edges with three SeTm3Cd tetrahedra, and edges with six SeTm3Cd2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Tm3+ atoms to form distorted SeTm5 trigonal bipyramids that share corners with four equivalent SeTm4 tetrahedra, corners with six SeTm4Cd trigonal bipyramids, edges with three SeTm3Cd tetrahedra, and edges with six SeTm4Cd trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to three Tm3+ and one Cd2+ atom to form distorted SeTm3Cd tetrahedra that share corners with three SeTm3Cd tetrahedra, corners with nine SeTm4Cd trigonal bipyramids, and edges with four SeTm3Cd2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to four Tm3+ atoms to form distorted SeTm4 tetrahedra that share corners with three SeTm3Cd tetrahedra, corners with nine SeTm4Cd trigonal bipyramids, and edges with four SeTm4Cd trigonal bipyramids. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two equivalent Tm3+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Ge3Se14 by Materials Project

Sm6Ge3Se14 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.97–3.30 Å. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.95–3.28 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ 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 Ge4+ site, Ge4+ 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 Ge4+ site, Ge4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.80 Å) and three longer (2.85 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 Sm+2.67+ and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Sm+2.67+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm+2.67+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm+2.67+ and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm+2.67+ and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm+2.67+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2In2SiSe6 by Materials Project

Li2In2SiSe6 is Chalcostibite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.67–2.90 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share corners with two equivalent SiSe4 tetrahedra and corners with six InSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.66–2.71 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 two equivalent InSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with three equivalent LiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.63–2.67 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent SiSe4 tetrahedra, and corners with three equivalent LiSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.64–2.66 Å. Si4+ is bonded to four Se2- atoms to form SiSe4 tetrahedra that share corners with two equivalent LiSe4 tetrahedra and corners with four InSe4 tetrahedra. There are a spread of Si–Se bond distances ranging from 2.27–2.30 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Li1+ and two In3+ atoms to form corner-sharing SeLi2In2 tetrahedra. In the second Se2- site, Se2- is bonded to two Li1+ and two In3+ atoms to form distorted corner-sharing SeLi2In2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrU3(SeO9)2 by Materials Project

SrU3(SeO7)2(O2)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules and one SrU3(SeO7)2 framework. In the SrU3(SeO7)2 framework, Sr is bonded to six O atoms to form distorted SrO6 pentagonal pyramids that share corners with four equivalent UO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.61–2.76 Å. There are two inequivalent U sites. In the first U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent SrO6 pentagonal pyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.86–2.39 Å. In the second U site, U is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of U–O bond distances ranging from 1.84–2.64 Å. Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.71–1.74 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three U atoms. In the second O site, O is bonded in a trigonal planar geometry to three U atoms. In the third O site, O is bonded in a distorted single-bond geometry to one Sr and one U atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Sr and one U atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Sr and one U atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two U and one Se atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two U and one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one U and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4MoSe10 by Materials Project

Ta4MoSe10 is Molybdenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ta4MoSe10 sheet oriented in the (2, 0, 1) direction. there are four inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are four shorter (2.61 Å) and two longer (2.63 Å) Ta–Se bond lengths. In the second Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share edges with two equivalent MoSe6 pentagonal pyramids and edges with four TaSe6 pentagonal pyramids. There are four shorter (2.59 Å) and two longer (2.64 Å) Ta–Se bond lengths. In the third Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share edges with two equivalent MoSe6 pentagonal pyramids and edges with four TaSe6 pentagonal pyramids. There are a spread of Ta–Se bond distances ranging from 2.54–2.63 Å. In the fourth Ta+4.50+ site, Ta+4.50+ is bonded to six Se2- atoms to form distorted edge-sharing TaSe6 pentagonal pyramids. There are two shorter (2.61 Å) and four longer (2.62 Å) Ta–Se bond lengths. Mo2+ is bonded to six Se2- atoms to form distorted MoSe6 pentagonal pyramids that share edges with two equivalent MoSe6 pentagonal pyramids and edges with four TaSe6 pentagonal pyramids. There are two shorter (2.58 Å) and four longer (2.59 Å) Mo–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta+4.50+ and two equivalent Mo2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+4.50+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta+4.50+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta+4.50+ and one Mo2+ atom. In the eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms. In the ninth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ta+4.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Sb2(TeSe)3 by Materials Project

Bi2Sb2(TeSe)3 is MAX Phase-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Bi2Sb2(TeSe)3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three equivalent SbTe3Se3 octahedra, corners with three equivalent TeSb3Se3 octahedra, edges with three equivalent SbTe3Se3 octahedra, edges with three equivalent TeSb3Se3 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. There are three shorter (2.90 Å) and three longer (3.11 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form BiTe3Se3 octahedra that share corners with three equivalent SbTe3Se3 octahedra, edges with three equivalent SbTe3Se3 octahedra, and edges with six equivalent BiTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Bi–Te bond lengths are 3.06 Å. All Bi–Se bond lengths are 3.10 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form SbTe3Se3 octahedra that share corners with three equivalent BiTe3Se3 octahedra, edges with three equivalent BiTe3Se3 octahedra, and edges with six equivalent SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sb–Te bond lengths are 3.01 Å. All Sb–Se bond lengths are 3.06 Å. In the second Sb3+ site, Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form SbTe3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, edges with three equivalent BiSe6 octahedra, and edges with six equivalent SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 1°. All Sb–Te bond lengths are 3.01 Å. All Sb–Se bond lengths are 3.05 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second Te2- site, Te2- is bonded to three equivalent Sb3+ and three equivalent Se2- atoms to form distorted TeSb3Se3 octahedra that share corners with three equivalent BiSe6 octahedra, corners with three equivalent SeBi3Sb3 octahedra, edges with three equivalent BiSe6 octahedra, edges with three equivalent SeBi3Sb3 octahedra, and edges with six equivalent TeSb3Se3 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. All Te–Se bond lengths are 3.92 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ atoms. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form SeBi3Sb3 octahedra that share corners with three equivalent TeSb3Se3 octahedra, edges with three equivalent TeSb3Se3 octahedra, and edges with six equivalent SeBi3Sb3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second Se2- site, Se2- is bonded to three equivalent Bi3+ and three equivalent Sb3+ atoms to form edge-sharing SeBi3Sb3 octahedra. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three equivalent Bi3+ and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Rb3Zn4Sn3Se13 by Materials Project

K3Rb3Zn4Sn3Se13 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.38–3.96 Å. K1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of K–Se bond distances ranging from 3.31–3.98 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 three equivalent ZnSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are one shorter (2.45 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 ZnSe4 tetrahedra that share corners with three ZnSe4 tetrahedra and corners with three equivalent SnSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.47–2.56 Å. Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four ZnSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.55–2.58 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Zn2+, and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to four Zn2+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, two equivalent K1+, one Zn2+, and one Sn4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Rb1+, one Zn2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(MoSe)3 by Materials Project

Li(MoSe)3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Li is bonded in a trigonal planar geometry to three equivalent Se atoms. All Li–Se bond lengths are 2.58 Å. 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 (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. Se is bonded in a 1-coordinate geometry to one Li and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2AsSe by Materials Project

U2AsSe is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to two equivalent As and four equivalent Se atoms to form a mixture of corner and edge-sharing UAs2Se4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both U–As bond lengths are 2.88 Å. All U–Se bond lengths are 2.88 Å. In the second U site, U is bonded to four equivalent As and two equivalent Se atoms to form UAs4Se2 octahedra that share corners with six equivalent UAs4Se2 octahedra and edges with twelve UAs2Se4 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–As bond lengths are 2.88 Å. Both U–Se bond lengths are 2.88 Å. As is bonded to six U atoms to form AsU6 octahedra that share corners with six equivalent AsU6 octahedra, edges with four equivalent AsU6 octahedra, and edges with eight equivalent SeU6 octahedra. The corner-sharing octahedral tilt angles are 0°. Se is bonded to six U atoms to form SeU6 octahedra that share corners with six equivalent SeU6 octahedra, edges with four equivalent SeU6 octahedra, and edges with eight equivalent AsU6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2In2GeSe6 by Materials Project

Li2In2GeSe6 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 trigonal pyramids that share corners with two equivalent LiSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, and corners with six InSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.70–2.87 Å. In the second Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share corners with two equivalent GeSe4 tetrahedra, corners with six InSe4 tetrahedra, and corners with two equivalent LiSe4 trigonal pyramids. There are a spread of Li–Se bond distances ranging from 2.69–2.73 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 two equivalent InSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, corners with three equivalent LiSe4 tetrahedra, and corners with three equivalent LiSe4 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.64–2.66 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent InSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, corners with three equivalent LiSe4 tetrahedra, and corners with three equivalent LiSe4 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.64–2.66 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent LiSe4 tetrahedra, corners with four InSe4 tetrahedra, and corners with two equivalent LiSe4 trigonal pyramids. There are a spread of Ge–Se bond distances ranging from 2.35–2.38 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Li1+ and two In3+ atoms to form corner-sharing SeLi2In2 tetrahedra. In the second Se2- site, Se2- is bonded to two Li1+ and two In3+ atoms to form distorted corner-sharing SeLi2In2 trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbTmSe2 by Materials Project

YbTmSe2 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 TmSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent TmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Yb–Se bond lengths are 2.91 Å. Tm is bonded to six equivalent Se atoms to form TmSe6 octahedra that share corners with six equivalent YbSe6 octahedra, edges with six equivalent YbSe6 octahedra, and edges with six equivalent TmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Tm–Se bond lengths are 2.86 Å. Se is bonded to three equivalent Yb and three equivalent Tm atoms to form a mixture of edge and corner-sharing SeYb3Tm3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2TeSe by Materials Project

Ce2TeSe is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to four equivalent Te and two equivalent Se atoms to form a mixture of edge and corner-sharing CeTe4Se2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ce–Te bond lengths are 3.07 Å. Both Ce–Se bond lengths are 3.07 Å. In the second Ce site, Ce is bonded to two equivalent Te and four equivalent Se atoms to form CeTe2Se4 octahedra that share corners with six equivalent CeTe2Se4 octahedra and edges with twelve CeTe4Se2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Ce–Te bond lengths are 3.07 Å. All Ce–Se bond lengths are 3.07 Å. Te is bonded to six Ce atoms to form TeCe6 octahedra that share corners with six equivalent TeCe6 octahedra, edges with four equivalent TeCe6 octahedra, and edges with eight equivalent SeCe6 octahedra. The corner-sharing octahedral tilt angles are 0°. Se is bonded to six Ce atoms to form SeCe6 octahedra that share corners with six equivalent SeCe6 octahedra, edges with four equivalent SeCe6 octahedra, and edges with eight equivalent TeCe6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Fe5Ag3(Se2O5)2 by Materials Project

Sr6Fe5Ag3(Se2O5)2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, and faces with eight equivalent FeO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.84–3.03 Å. In the second Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to four equivalent Se2- and four O2- atoms. There are a spread of Sr–Se bond distances ranging from 3.28–3.40 Å. There are a spread of Sr–O bond distances ranging from 2.48–2.51 Å. There are two inequivalent Fe+2.60+ sites. In the first Fe+2.60+ site, Fe+2.60+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five equivalent FeO5 square pyramids and faces with four equivalent SrO12 cuboctahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.05 Å. In the second Fe+2.60+ site, Fe+2.60+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Fe–Se bond lengths are 2.63 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a distorted tetrahedral geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.79 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.72 Å. In the third Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four equivalent Se2- atoms. All Ag–Se bond lengths are 2.71 Å. Se2- is bonded in a 8-coordinate geometry to four equivalent Sr2+, one Fe+2.60+, and three Ag1+ atoms. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Fe+2.60+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two equivalent Fe+2.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Si2PbSe8 by Materials Project

Nd2PbSi2Se8 crystallizes in the monoclinic Cc 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 2.96–3.29 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 2.96–3.37 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.98–3.62 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Si–Se bond distances ranging from 2.29–2.31 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are two shorter (2.29 Å) and two longer (2.30 Å) Si–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to one Nd3+, two equivalent Pb2+, and one Si4+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Si4+ atom. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Nd3+, one Pb2+, and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Nd3+, one Pb2+, and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Nd3+, one Pb2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaErSe2 by Materials Project

ErLaSe2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Er is bonded to six equivalent Se atoms to form ErSe6 octahedra that share corners with six equivalent LaSe6 octahedra, edges with six equivalent ErSe6 octahedra, and edges with six equivalent LaSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Er–Se bond lengths are 2.85 Å. La is bonded to six equivalent Se atoms to form LaSe6 octahedra that share corners with six equivalent ErSe6 octahedra, edges with six equivalent ErSe6 octahedra, and edges with six equivalent LaSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. All La–Se bond lengths are 3.06 Å. Se is bonded to three equivalent Er and three equivalent La atoms to form a mixture of corner and edge-sharing SeLa3Er3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3VSe6 by Materials Project

Ta3VSe6 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent VSe6 octahedra and edges with six equivalent TaSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.60 Å) and four longer (2.61 Å) Ta–Se bond lengths. In the second Ta3+ site, Ta3+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with six equivalent VSe6 octahedra and edges with six equivalent TaSe6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.60 Å) and four longer (2.61 Å) Ta–Se bond lengths. In the third Ta3+ site, Ta3+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with three equivalent VSe6 octahedra, edges with six TaSe6 pentagonal pyramids, and a faceface with one VSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. In the fourth Ta3+ site, Ta3+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share corners with three equivalent VSe6 octahedra, edges with six TaSe6 pentagonal pyramids, and a faceface with one VSe6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are three shorter (2.61 Å) and three longer (2.63 Å) Ta–Se bond lengths. V3+ is bonded to six Se2- atoms to form VSe6 octahedra that share corners with twelve TaSe6 pentagonal pyramids and faces with two TaSe6 pentagonal pyramids. There are four shorter (2.52 Å) and two longer (2.53 Å) V–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the second Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the third Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the fifth Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids. In the sixth Se2- site, Se2- is bonded to three Ta3+ and one V3+ atom to form a mixture of distorted face, edge, and corner-sharing SeTa3V trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Fe3(Se3F2)2 by Materials Project

Ba4Fe3(Se3F2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to one Se2- and four F1- atoms. The Ba–Se bond length is 3.45 Å. There are a spread of Ba–F bond distances ranging from 2.68–2.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to one Se2- and four F1- atoms. The Ba–Se bond length is 3.44 Å. There are a spread of Ba–F bond distances ranging from 2.68–2.84 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with two equivalent FeSe6 octahedra, corners with two equivalent FeSe4 tetrahedra, and an edgeedge with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are two shorter (2.39 Å) and two longer (2.48 Å) Fe–Se bond lengths. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.63–2.85 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with two equivalent FeSe6 octahedra, corners with two equivalent FeSe4 tetrahedra, and an edgeedge with one FeSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are two shorter (2.38 Å) and two longer (2.48 Å) Fe–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+ and three Fe+2.67+ atoms to form distorted SeBa2Fe3 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SeBa2Fe3 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to two Fe+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to two Fe+2.67+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Fe+2.67+ atoms to form distorted SeBa2Fe3 trigonal bipyramids that share corners with eight FBa4 tetrahedra and corners with three equivalent SeBa2Fe3 trigonal bipyramids. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SeBa2Fe3 trigonal bipyramids, and edges with four FBa4 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+ atoms to form distorted FBa4 tetrahedra that share corners with four FBa4 tetrahedra, corners with four SeBa2Fe3 trigonal bipyramids, and edges with four FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2ScP2Se7 by Materials Project

K2ScP2Se7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–4.02 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.41–3.97 Å. Sc2+ is bonded to six Se2- atoms to form ScSe6 octahedra that share an edgeedge with one ScSe6 octahedra and edges with two equivalent PSe4 tetrahedra. There are a spread of Sc–Se bond distances ranging from 2.71–2.79 Å. There are two 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 2.16–2.25 Å. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share edges with two equivalent ScSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.17–2.29 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four K1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+, one Sc2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Sc2+, 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 3-coordinate geometry to two equivalent Sc2+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+, one Sc2+, and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Sc2+, and one P5+ atom.

36 MATERIALS SCIENCE↗