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DOE OSTI2020

Materials Data on Pr2MgSe4 by Materials Project

MgPr2Se4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one PrSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four PrSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four PrSe6 octahedra, and edges with three PrSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Mg–Se bond distances ranging from 2.65–3.14 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one PrSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four PrSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four PrSe6 octahedra, and edges with three PrSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Mg–Se bond distances ranging from 2.66–3.01 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six Se2- atoms to form PrSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent PrSe6 octahedra, corners with four PrSe7 pentagonal bipyramids, an edgeedge with one PrSe6 octahedra, edges with four MgSe6 octahedra, and edges with three PrSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Pr–Se bond distances ranging from 2.91–3.00 Å. In the second Pr3+ site, Pr3+ is bonded to six Se2- atoms to form PrSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent PrSe6 octahedra, corners with four PrSe7 pentagonal bipyramids, an edgeedge with one PrSe6 octahedra, edges with four MgSe6 octahedra, and edges with three PrSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of Pr–Se bond distances ranging from 2.91–3.03 Å. In the third Pr3+ site, Pr3+ is bonded to seven Se2- atoms to form distorted PrSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four PrSe6 octahedra, edges with three MgSe6 octahedra, edges with three PrSe6 octahedra, and faces with two equivalent PrSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–71°. There are a spread of Pr–Se bond distances ranging from 2.97–3.25 Å. In the fourth Pr3+ site, Pr3+ is bonded to seven Se2- atoms to form distorted PrSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four PrSe6 octahedra, edges with three MgSe6 octahedra, edges with three PrSe6 octahedra, and faces with two equivalent PrSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–72°. There are a spread of Pr–Se bond distances ranging from 2.96–3.29 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three Pr3+ atoms to form distorted SePr3Mg2 trigonal bipyramids that share corners with two equivalent SePr3Mg2 square pyramids, corners with three equivalent SePr3Mg tetrahedra, corners with two equivalent SePr3Mg2 trigonal bipyramids, edges with five SePr3Mg2 square pyramids, and edges with three SePr3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three Pr3+ atoms to form distorted SePr3Mg2 trigonal bipyramids that share corners with six SePr3Mg2 square pyramids, corners with two equivalent SePr3Mg tetrahedra, corners with two equivalent SePr3Mg2 trigonal bipyramids, edges with three SePr3Mg2 square pyramids, an edgeedge with one SePr3Mg tetrahedra, and edges with three SePr3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three Pr3+ atoms to form a mixture of distorted corner and edge-sharing SePr3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Pr3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three Pr3+ atoms to form distorted SePr3Mg2 square pyramids that share a cornercorner with one SePr3Mg tetrahedra, corners with eight SePr3Mg2 trigonal bipyramids, edges with four SePr3Mg2 square pyramids, an edgeedge with one SePr3Mg tetrahedra, and edges with two SePr3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three Pr3+ atoms to form SePr3Mg2 square pyramids that share corners with two equivalent SePr4Mg square pyramids, a cornercorner with one SePr3Mg tetrahedra, corners with six SePr3Mg2 trigonal bipyramids, edges with three SePr3Mg2 square pyramids, an edgeedge with one SePr3Mg tetrahedra, and edges with three SePr3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four Pr3+ atoms to form distorted SePr4Mg square pyramids that share corners with two equivalent SePr3Mg2 square pyramids, corners with two equivalent SePr3Mg tetrahedra, corners with two equivalent SePr4Mg trigonal bipyramids, edges with three SePr3Mg2 square pyramids, an edgeedge with one SePr3Mg tetrahedra, and edges with five SePr3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four Pr3+ atoms to form distorted SePr4Mg trigonal bipyramids that share corners with eight SePr3Mg2 square pyramids, corners with three equivalent SePr3Mg tetrahedra, edges with two SePr3Mg2 square pyramids, and edges with four SePr3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pm2MgSe4 by Materials Project

MgPm2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgPm2Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent PmSe6 octahedra, and corners with six PmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Mg–Se bond distances ranging from 2.57–2.62 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five PmSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent PmSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.81–2.90 Å. There are four inequivalent Pm3+ sites. In the first Pm3+ site, Pm3+ is bonded to four Se2- atoms to form PmSe4 tetrahedra that share a cornercorner with one PmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four PmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Pm–Se bond distances ranging from 2.77–2.81 Å. In the second Pm3+ site, Pm3+ is bonded to six Se2- atoms to form PmSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four PmSe4 tetrahedra, edges with two equivalent PmSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of Pm–Se bond distances ranging from 2.96–3.03 Å. In the third Pm3+ site, Pm3+ is bonded to four Se2- atoms to form PmSe4 tetrahedra that share a cornercorner with one PmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four PmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are one shorter (2.77 Å) and three longer (2.80 Å) Pm–Se bond lengths. In the fourth Pm3+ site, Pm3+ is bonded to four Se2- atoms to form PmSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent PmSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four PmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Pm–Se bond distances ranging from 2.78–2.80 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mg2+ and two Pm3+ atoms to form a mixture of distorted edge and corner-sharing SePm2Mg2 tetrahedra. In the second Se2- site, Se2- is bonded to two Mg2+ and two equivalent Pm3+ atoms to form distorted SePm2Mg2 tetrahedra that share corners with nine SePm2Mg2 tetrahedra and edges with three SePm3Mg tetrahedra. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Pm3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Pm3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Pm3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Pm3+ atoms. In the seventh Se2- site, Se2- is bonded to one Mg2+ and three Pm3+ atoms to form distorted SePm3Mg tetrahedra that share corners with nine SePm2Mg2 tetrahedra and edges with three SePm3Mg tetrahedra. In the eighth Se2- site, Se2- is bonded to two equivalent Mg2+ and two Pm3+ atoms to form distorted SePm2Mg2 tetrahedra that share corners with nine SePm2Mg2 tetrahedra and edges with three SePm3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3(SeO4)2 by Materials Project

Rb3(SeO4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.42 Å. In the second Rb site, Rb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Rb–O bond distances ranging from 3.04–3.22 Å. 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 four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Rb and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to four Rb and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to four Rb and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Rb and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8(YbSe4)3 by Materials Project

Ca8(YbSe4)3 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share corners with five equivalent CaSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with ten CaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.97 Å) and one longer (2.99 Å) Ca–Se bond lengths. In the second Ca2+ site, Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share a cornercorner with one YbSe6 octahedra, corners with five CaSe6 octahedra, and edges with twelve CaSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.97 Å) and one longer (2.98 Å) Ca–Se bond lengths. In the third Ca2+ site, Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share a cornercorner with one YbSe6 octahedra, corners with five CaSe6 octahedra, edges with four CaSe6 octahedra, and edges with six YbSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.97 Å) and one longer (3.00 Å) Ca–Se bond lengths. In the fourth Ca2+ site, Ca2+ is bonded to six Se2- atoms to form CaSe6 octahedra that share a cornercorner with one YbSe6 octahedra, corners with five equivalent CaSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with ten CaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are five shorter (2.97 Å) and one longer (2.98 Å) Ca–Se bond lengths. There are two inequivalent Yb+2.67+ sites. In the first Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with two CaSe6 octahedra, corners with four equivalent YbSe6 octahedra, edges with two equivalent YbSe6 octahedra, and edges with eight CaSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Yb–Se bond distances ranging from 2.96–2.99 Å. In the second Yb+2.67+ site, Yb+2.67+ is bonded to six Se2- atoms to form YbSe6 octahedra that share corners with two equivalent CaSe6 octahedra, corners with four equivalent YbSe6 octahedra, edges with four equivalent CaSe6 octahedra, and edges with four equivalent YbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.97 Å) and two longer (2.98 Å) Yb–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Ca2+ and three Yb+2.67+ atoms to form SeCa3Yb3 octahedra that share corners with six SeCa3Yb3 octahedra, edges with four SeCa6 octahedra, and edges with four equivalent SeCa3Yb2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se2- site, Se2- is bonded to six Ca2+ atoms to form SeCa6 octahedra that share corners with five SeCa6 octahedra, edges with ten SeCa3Yb3 octahedra, and edges with two equivalent SeCa3Yb2 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. In the third Se2- site, Se2- is bonded to three Ca2+ and two equivalent Yb+2.67+ atoms to form SeCa3Yb2 square pyramids that share a cornercorner with one SeCa6 octahedra, corners with four equivalent SeCa3Yb2 square pyramids, and edges with eight SeCa3Yb3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Se2- site, Se2- is bonded to six Ca2+ atoms to form SeCa6 octahedra that share corners with six SeCa3Yb3 octahedra and edges with twelve SeCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth Se2- site, Se2- is bonded to five Ca2+ and one Yb+2.67+ atom to form SeCa5Yb octahedra that share corners with five SeCa6 octahedra, edges with ten SeCa3Yb3 octahedra, and edges with two equivalent SeCa3Yb2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the sixth Se2- site, Se2- is bonded to six Ca2+ atoms to form SeCa6 octahedra that share corners with four equivalent SeCa6 octahedra, corners with two equivalent SeCa3Yb2 square pyramids, and edges with twelve SeCa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh Se2- site, Se2- is bonded in a square co-planar geometry to one Ca2+ and three Yb+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSe2 by Materials Project

CeSe2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are six inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.73 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are a spread of Ce–Se bond distances ranging from 2.71–2.74 Å. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.73 Å) Ce–Se bond lengths. In the fifth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.72 Å) and two longer (2.73 Å) Ce–Se bond lengths. In the sixth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.72 Å. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the second Se2- site, Se2- is bonded in a linear geometry to two Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a bent 120 degrees geometry to two Ce4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Mn(SeO)2 by Materials Project

La2Mn(SeO)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.11 Å) and two longer (3.28 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.35–2.39 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.16 Å) and two longer (3.35 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.34–2.39 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to four Se2- and four O2- atoms. There are a spread of La–Se bond distances ranging from 3.25–3.51 Å. There are a spread of La–O bond distances ranging from 2.39–2.47 Å. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to two equivalent Se2- and four O2- atoms. There are one shorter (3.50 Å) and one longer (3.53 Å) La–Se bond lengths. There are a spread of La–O bond distances ranging from 2.37–2.42 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four Se2- atoms to form corner-sharing MnSe4 trigonal pyramids. There are a spread of Mn–Se bond distances ranging from 2.59–2.69 Å. In the second Mn2+ site, Mn2+ is bonded in a distorted linear geometry to four Se2- and two O2- atoms. There are a spread of Mn–Se bond distances ranging from 2.83–3.03 Å. Both Mn–O bond lengths are 2.05 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to two La3+ and four Mn2+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six La3+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mn2+ atom. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to four La3+ and three Mn2+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the third O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form a mixture of edge and corner-sharing OLa3Mn tetrahedra. In the fourth O2- site, O2- is bonded to three La3+ and one Mn2+ atom to form a mixture of edge and corner-sharing OLa3Mn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Mg(GeSe3)2 by Materials Project

Na4Mg(GeSe3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six NaSe6 octahedra, edges with three equivalent MgSe6 octahedra, and edges with six NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Na–Se bond distances ranging from 3.03–3.12 Å. In the second 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 MgSe6 octahedra, edges with two equivalent MgSe6 octahedra, and edges with eight NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Na–Se bond distances ranging from 3.05–3.16 Å. In the third 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 MgSe6 octahedra, edges with two equivalent MgSe6 octahedra, and edges with eight NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Na–Se bond distances ranging from 2.99–3.15 Å. In the fourth 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 MgSe6 octahedra, edges with two equivalent MgSe6 octahedra, and edges with eight NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Na–Se bond distances ranging from 2.97–3.05 Å. Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share corners with six NaSe6 octahedra and edges with nine NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Mg–Se bond distances ranging from 2.79–2.86 Å. Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.38 Å) and one longer (2.41 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Na1+, one Mg2+, and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa4MgGe octahedra. The corner-sharing octahedra tilt angles range from 4–85°. In the second Se2- site, Se2- is bonded to four Na1+, one Mg2+, and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa4MgGe octahedra. The corner-sharing octahedra tilt angles range from 4–85°. In the third Se2- site, Se2- is bonded to four Na1+, one Mg2+, and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa4MgGe octahedra. The corner-sharing octahedra tilt angles range from 1–85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USeO10 by Materials Project

(USeO7)2(O2)3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of twelve oxygen molecules and two USeO7 ribbons oriented in the (1, 0, 1) direction. In each USeO7 ribbon, U is bonded to six O atoms to form distorted UO6 octahedra that share corners with three equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.40 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Se–O bond distances ranging from 1.64–1.70 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one U and one Se atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one Se atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3CuSe6 by Materials Project

Dy3CuSe6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.78–3.10 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.96–3.10 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Dy–Se bond distances ranging from 2.86–3.17 Å. Cu3+ is bonded to four Se2- atoms to form distorted corner-sharing CuSe4 trigonal pyramids. There are a spread of Cu–Se bond distances ranging from 2.42–2.53 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Dy3+ and one Cu3+ atom. In the second Se2- site, Se2- is bonded to four Dy3+ atoms to form distorted corner-sharing SeDy4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to four Dy3+ and two equivalent Cu3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Dy3+ and one Cu3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Dy3+ and one Se2- atom. The Se–Se bond length is 2.46 Å. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Dy3+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Re6Se8(Cl3O)2 by Materials Project

Cs3Re6Se8(OCl3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to five Se2-, one O2-, and five Cl1- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.03 Å. The Cs–O bond length is 3.18 Å. There are a spread of Cs–Cl bond distances ranging from 3.55–4.04 Å. In the second Cs1+ site, Cs1+ is bonded to six Se2-, two equivalent O2-, and four Cl1- atoms to form distorted CsSe6Cl4O2 cuboctahedra that share corners with eight ReSe4Cl square pyramids, edges with four ReSe4Cl square pyramids, and faces with two equivalent ReSe4Cl square pyramids. There are a spread of Cs–Se bond distances ranging from 3.98–4.10 Å. Both Cs–O bond lengths are 3.59 Å. There are two shorter (3.46 Å) and two longer (3.62 Å) Cs–Cl bond lengths. There are three inequivalent Re+3.83+ sites. In the first Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share corners with two equivalent CsSe6Cl4O2 cuboctahedra, an edgeedge with one CsSe6Cl4O2 cuboctahedra, and edges with four ReSe4Cl square pyramids. There are two shorter (2.51 Å) and two longer (2.54 Å) Re–Se bond lengths. The Re–Cl bond length is 2.45 Å. In the second Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share a cornercorner with one CsSe6Cl4O2 cuboctahedra, an edgeedge with one CsSe6Cl4O2 cuboctahedra, and edges with four ReSe4Cl square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.58 Å. The Re–Cl bond length is 2.42 Å. In the third Re+3.83+ site, Re+3.83+ is bonded to four Se2- and one Cl1- atom to form ReSe4Cl square pyramids that share a cornercorner with one CsSe6Cl4O2 cuboctahedra, edges with four ReSe4Cl square pyramids, and a faceface with one CsSe6Cl4O2 cuboctahedra. There are a spread of Re–Se bond distances ranging from 2.55–2.57 Å. The Re–Cl bond length is 2.43 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+, three Re+3.83+, and one O2- atom. The Se–O bond length is 3.72 Å. In the second Se2- site, Se2- is bonded in a 9-coordinate geometry to two equivalent Cs1+ and three Re+3.83+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and three Re+3.83+ atoms. O2- is bonded in a 1-coordinate geometry to two Cs1+, one Se2-, and three Cl1- atoms. There are a spread of O–Cl bond distances ranging from 3.12–3.60 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and one Re+3.83+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Re+3.83+, and two equivalent O2- atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+, one Re+3.83+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Sb5Se9 by Materials Project

Cs3Sb5Se9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.77–4.27 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 3.68–4.05 Å. There are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.57–2.66 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Sb–Se bond distances ranging from 2.87–2.94 Å. In the third Sb3+ site, Sb3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Sb–Se bond distances ranging from 2.78–3.03 Å. In the fourth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.63–3.04 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four Cs1+ and two Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three Sb3+ atoms. In the fifth Se2- site, Se2- is bonded to four equivalent Cs1+ and two equivalent Sb3+ atoms to form distorted edge-sharing SeCs4Sb2 octahedra. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Cu2Sb2Se5 by Materials Project

Cs2Cu2Sb2Se5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.56–3.99 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, corners with two equivalent SbSe4 trigonal pyramids, edges with two CuSe4 tetrahedra, and an edgeedge with one SbSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.44–2.59 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form distorted CuSe4 tetrahedra that share corners with two equivalent CuSe4 tetrahedra, a cornercorner with one SbSe4 trigonal pyramid, edges with two CuSe4 tetrahedra, and an edgeedge with one SbSe4 trigonal pyramid. There are a spread of Cu–Se bond distances ranging from 2.42–2.67 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.55–2.69 Å. In the second Sb3+ site, Sb3+ is bonded to four Se2- atoms to form distorted SbSe4 trigonal pyramids that share corners with three CuSe4 tetrahedra and edges with two CuSe4 tetrahedra. There are a spread of Sb–Se bond distances ranging from 2.64–3.30 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Cs1+, three Cu1+, and one Sb3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+, one Cu1+, and one Sb3+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+, one Cu1+, and two Sb3+ atoms. In the fourth Se2- site, Se2- is bonded to four Cs1+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing SeCs4Sb2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to three Cs1+, three Cu1+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Mg(SiSe3)2 by Materials Project

Na4Mg(SiSe3)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se1- atoms to form NaSe6 octahedra that share corners with six NaSe6 octahedra, corners with two equivalent SiSiSe3 tetrahedra, edges with three equivalent MgSe6 octahedra, edges with six NaSe6 octahedra, and edges with two equivalent SiSiSe3 tetrahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Na–Se bond distances ranging from 3.00–3.08 Å. In the second Na1+ site, Na1+ is bonded to six Se1- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with six equivalent SiSiSe3 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with eight NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Na–Se bond distances ranging from 3.03–3.17 Å. In the third Na1+ site, Na1+ is bonded to six Se1- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent SiSiSe3 tetrahedra, edges with two equivalent MgSe6 octahedra, edges with eight NaSe6 octahedra, and edges with two equivalent SiSiSe3 tetrahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Na–Se bond distances ranging from 2.94–3.10 Å. In the fourth Na1+ site, Na1+ is bonded to six Se1- atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with six equivalent SiSiSe3 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with eight NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Na–Se bond distances ranging from 2.97–3.18 Å. Mg2+ is bonded to six Se1- atoms to form MgSe6 octahedra that share corners with six NaSe6 octahedra, corners with two equivalent SiSiSe3 tetrahedra, edges with nine NaSe6 octahedra, and edges with two equivalent SiSiSe3 tetrahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mg–Se bond distances ranging from 2.79–2.85 Å. Si is bonded to one Si and three Se1- atoms to form distorted SiSiSe3 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with three SeNa4MgSi octahedra, corners with eight NaSe6 octahedra, an edgeedge with one MgSe6 octahedra, and edges with two NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–85°. The Si–Si bond length is 2.34 Å. There are two shorter (2.30 Å) and one longer (2.32 Å) Si–Se bond lengths. There are three inequivalent Se1- sites. In the first Se1- site, Se1- is bonded to four Na1+, one Mg2+, and one Si atom to form distorted SeNa4MgSi octahedra that share corners with seven SeNa4MgSi octahedra, a cornercorner with one SiSiSe3 tetrahedra, and edges with ten SeNa4MgSi octahedra. The corner-sharing octahedra tilt angles range from 3–89°. In the second Se1- site, Se1- is bonded to four Na1+, one Mg2+, and one Si atom to form SeNa4MgSi octahedra that share corners with seven SeNa4MgSi octahedra, a cornercorner with one SiSiSe3 tetrahedra, and edges with ten SeNa4MgSi octahedra. The corner-sharing octahedra tilt angles range from 3–89°. In the third Se1- site, Se1- is bonded to four Na1+, one Mg2+, and one Si atom to form SeNa4MgSi octahedra that share corners with seven SeNa4MgSi octahedra, a cornercorner with one SiSiSe3 tetrahedra, and edges with ten SeNa4MgSi octahedra. The corner-sharing octahedra tilt angles range from 3–88°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2MgSe4 by Materials Project

MgNd2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgNd2Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent NdSe6 octahedra, and corners with six NdSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–64°. There are a spread of Mg–Se bond distances ranging from 2.55–2.62 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five NdSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent NdSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.82–2.93 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to four Se2- atoms to form NdSe4 tetrahedra that share a cornercorner with one NdSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four NdSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Nd–Se bond distances ranging from 2.79–2.83 Å. In the second Nd3+ site, Nd3+ is bonded to six Se2- atoms to form NdSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four NdSe4 tetrahedra, edges with two equivalent NdSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of Nd–Se bond distances ranging from 2.99–3.04 Å. In the third Nd3+ site, Nd3+ is bonded to four Se2- atoms to form NdSe4 tetrahedra that share a cornercorner with one NdSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four NdSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Nd–Se bond distances ranging from 2.79–2.82 Å. In the fourth Nd3+ site, Nd3+ is bonded to four Se2- atoms to form NdSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent NdSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four NdSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are one shorter (2.79 Å) and three longer (2.81 Å) Nd–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mg2+ and two Nd3+ atoms to form a mixture of distorted edge and corner-sharing SeNd2Mg2 tetrahedra. In the second Se2- site, Se2- is bonded to two Mg2+ and two equivalent Nd3+ atoms to form distorted SeNd2Mg2 tetrahedra that share corners with nine SeNd2Mg2 tetrahedra and edges with three SeNd3Mg tetrahedra. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Nd3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Nd3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Nd3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Nd3+ atoms. In the seventh Se2- site, Se2- is bonded to one Mg2+ and three Nd3+ atoms to form distorted SeNd3Mg tetrahedra that share corners with nine SeNd2Mg2 tetrahedra and edges with three SeNd3Mg tetrahedra. In the eighth Se2- site, Se2- is bonded to two equivalent Mg2+ and two Nd3+ atoms to form distorted SeNd2Mg2 tetrahedra that share corners with nine SeNd2Mg2 tetrahedra and edges with three SeNd3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2MgSe4 by Materials Project

MgHo2Se4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four HoSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four HoSe6 octahedra, and edges with three HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–53°. There are a spread of Mg–Se bond distances ranging from 2.67–2.94 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one HoSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four HoSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four HoSe6 octahedra, and edges with three HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Mg–Se bond distances ranging from 2.70–2.85 Å. There are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent HoSe6 octahedra, corners with four HoSe7 pentagonal bipyramids, an edgeedge with one HoSe6 octahedra, edges with four MgSe6 octahedra, and edges with three HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Ho–Se bond distances ranging from 2.81–2.87 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent HoSe6 octahedra, corners with four HoSe7 pentagonal bipyramids, an edgeedge with one HoSe6 octahedra, edges with four MgSe6 octahedra, and edges with three HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of Ho–Se bond distances ranging from 2.79–2.90 Å. In the third Ho3+ site, Ho3+ is bonded to seven Se2- atoms to form distorted HoSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four HoSe6 octahedra, edges with three MgSe6 octahedra, edges with three HoSe6 octahedra, and faces with two equivalent HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–68°. There are a spread of Ho–Se bond distances ranging from 2.85–3.12 Å. In the fourth Ho3+ site, Ho3+ is bonded to seven Se2- atoms to form distorted HoSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four HoSe6 octahedra, edges with three MgSe6 octahedra, edges with three HoSe6 octahedra, and faces with two equivalent HoSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Ho–Se bond distances ranging from 2.84–3.14 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three Ho3+ atoms to form distorted SeHo3Mg2 trigonal bipyramids that share corners with two equivalent SeHo3Mg2 square pyramids, corners with three equivalent SeHo3Mg tetrahedra, corners with two equivalent SeHo3Mg2 trigonal bipyramids, edges with five SeHo3Mg2 square pyramids, and edges with three SeHo3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three Ho3+ atoms to form distorted SeHo3Mg2 trigonal bipyramids that share corners with six SeHo3Mg2 square pyramids, corners with two equivalent SeHo3Mg tetrahedra, corners with two equivalent SeHo3Mg2 trigonal bipyramids, edges with three SeHo3Mg2 square pyramids, an edgeedge with one SeHo3Mg tetrahedra, and edges with three SeHo3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three Ho3+ atoms to form a mixture of distorted edge and corner-sharing SeHo3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ho3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three Ho3+ atoms to form distorted SeHo3Mg2 square pyramids that share a cornercorner with one SeHo3Mg tetrahedra, corners with eight SeHo3Mg2 trigonal bipyramids, edges with four SeHo3Mg2 square pyramids, an edgeedge with one SeHo3Mg tetrahedra, and edges with two SeHo3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three Ho3+ atoms to form distorted SeHo3Mg2 square pyramids that share corners with two equivalent SeHo4Mg square pyramids, a cornercorner with one SeHo3Mg tetrahedra, corners with six SeHo3Mg2 trigonal bipyramids, edges with three SeHo3Mg2 square pyramids, an edgeedge with one SeHo3Mg tetrahedra, and edges with three SeHo3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four Ho3+ atoms to form distorted SeHo4Mg square pyramids that share corners with two equivalent SeHo3Mg2 square pyramids, corners with two equivalent SeHo3Mg tetrahedra, corners with two equivalent SeHo4Mg trigonal bipyramids, edges with three SeHo3Mg2 square pyramids, an edgeedge with one SeHo3Mg tetrahedra, and edges with five SeHo3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four Ho3+ atoms to form distorted SeHo4Mg trigonal bipyramids that share corners with eight SeHo3Mg2 square pyramids, corners with three equivalent SeHo3Mg tetrahedra, edges with two SeHo3Mg2 square pyramids, and edges with four SeHo3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4Ag3(GeSe4)4 by Materials Project

Ag3In4(GeSe4)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ag+1.33+ sites. In the first Ag+1.33+ site, Ag+1.33+ is bonded to four Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four GeSe4 tetrahedra. There are two shorter (2.63 Å) and two longer (2.64 Å) Ag–Se bond lengths. In the second Ag+1.33+ site, Ag+1.33+ is bonded to four equivalent Se2- atoms to form AgSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with four equivalent GeSe4 tetrahedra. All Ag–Se bond lengths are 2.64 Å. In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with three AgSe4 tetrahedra and corners with four GeSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.63–2.69 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Ge–Se bond lengths are 2.42 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent Se2- atoms to form GeSe4 tetrahedra that share corners with four equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. All Ge–Se bond lengths are 2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent AgSe4 tetrahedra and corners with four equivalent InSe4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.45 Å) Ge–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag+1.33+, one In3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag+1.33+, one In3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a water-like geometry to one In3+ and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Ag+1.33+, one In3+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2MgSe4 by Materials Project

MgHo2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgHo2Se4 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent HoSe6 octahedra, and corners with six HoSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Mg–Se bond distances ranging from 2.57–2.61 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five HoSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent HoSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.80–2.85 Å. There are four inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to four Se2- atoms to form HoSe4 tetrahedra that share a cornercorner with one HoSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four HoSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ho–Se bond distances ranging from 2.69–2.73 Å. In the second Ho3+ site, Ho3+ is bonded to six Se2- atoms to form HoSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four HoSe4 tetrahedra, edges with two equivalent HoSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of Ho–Se bond distances ranging from 2.86–2.94 Å. In the third Ho3+ site, Ho3+ is bonded to four Se2- atoms to form HoSe4 tetrahedra that share a cornercorner with one HoSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four HoSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Ho–Se bond distances ranging from 2.69–2.74 Å. In the fourth Ho3+ site, Ho3+ is bonded to four Se2- atoms to form HoSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent HoSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four HoSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ho–Se bond distances ranging from 2.70–2.73 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mg2+ and two Ho3+ atoms to form distorted SeHo2Mg2 tetrahedra that share corners with seven SeHo3Mg tetrahedra, corners with two equivalent SeHo2Mg2 trigonal pyramids, edges with two SeHo2Mg2 tetrahedra, and an edgeedge with one SeHo2Mg2 trigonal pyramid. In the second Se2- site, Se2- is bonded to two Mg2+ and two equivalent Ho3+ atoms to form distorted SeHo2Mg2 trigonal pyramids that share corners with nine SeHo2Mg2 tetrahedra, edges with two SeHo3Mg tetrahedra, and an edgeedge with one SeHo2Mg2 trigonal pyramid. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Ho3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Ho3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Ho3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Ho3+ atoms. In the seventh Se2- site, Se2- is bonded to one Mg2+ and three Ho3+ atoms to form distorted SeHo3Mg tetrahedra that share corners with six SeHo2Mg2 tetrahedra, corners with three equivalent SeHo2Mg2 trigonal pyramids, edges with two SeHo3Mg tetrahedra, and an edgeedge with one SeHo2Mg2 trigonal pyramid. In the eighth Se2- site, Se2- is bonded to two equivalent Mg2+ and two Ho3+ atoms to form distorted SeHo2Mg2 tetrahedra that share corners with five SeHo2Mg2 tetrahedra, corners with four equivalent SeHo2Mg2 trigonal pyramids, and edges with three SeHo3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4(TeSe)3 by Materials Project

Sb4(TeSe)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to one Te2- and five Se2- atoms to form SbTeSe5 octahedra that share corners with three equivalent SbTe3Se3 octahedra and edges with nine SbTeSe5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Sb–Te bond length is 3.05 Å. There are a spread of Sb–Se bond distances ranging from 2.86–3.02 Å. In the second Sb3+ site, Sb3+ is bonded to two equivalent Te2- and four Se2- atoms to form SbTe2Se4 octahedra that share corners with three equivalent SbTe3Se3 octahedra and edges with nine SbTeSe5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. Both Sb–Te bond lengths are 3.00 Å. There are a spread of Sb–Se bond distances ranging from 2.79–3.05 Å. In the third Sb3+ site, Sb3+ is bonded to three Te2- and three Se2- atoms to form SbTe3Se3 octahedra that share corners with three equivalent SbTe2Se4 octahedra and edges with nine SbTeSe5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.99 Å) and two longer (3.01 Å) Sb–Te bond lengths. There are two shorter (3.03 Å) and one longer (3.04 Å) Sb–Se bond lengths. In the fourth Sb3+ site, Sb3+ is bonded to three Te2- and three Se2- atoms to form a mixture of edge and corner-sharing SbTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (3.00 Å) and one longer (3.01 Å) Sb–Te bond lengths. There are one shorter (3.03 Å) and two longer (3.07 Å) Sb–Se bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb3+ and one Te2- atom. The Te–Te bond length is 3.78 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Se2- atom. The Te–Se bond length is 4.00 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sb3+, one Te2-, and two equivalent Se2- atoms. Both Te–Se bond lengths are 4.00 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sb3+ atoms to form edge-sharing SeSb6 octahedra. In the second Se2- site, Se2- is bonded to six Sb3+ atoms to form edge-sharing SeSb6 octahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ and three Te2- atoms.

36 MATERIALS SCIENCE↗