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DOE OSTI2020

Materials Data on FeSb6(Pb2Se7)2 by Materials Project

FeSb6(Pb2Se7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe2+ is bonded to six Se2- atoms to form edge-sharing FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.49–2.76 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.99–3.71 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.05–3.71 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.64–3.11 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.65–3.19 Å. In the third Sb3+ site, Sb3+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.62–3.29 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the second Se2- site, Se2- is bonded to one Pb2+ and four Sb3+ atoms to form a mixture of distorted corner and edge-sharing SeSb4Pb square pyramids. In the third Se2- site, Se2- is bonded to one Pb2+ and four Sb3+ atoms to form a mixture of distorted corner and edge-sharing SeSb4Pb square pyramids. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Pb2+ and two equivalent Sb3+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Pb2+ and one Sb3+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Fe2+, one Pb2+, and two equivalent Sb3+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Fe2+, two equivalent Pb2+, and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Bi4Se7 by Materials Project

Rb2Bi4Se7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–3.78 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–3.70 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Bi–Se bond distances ranging from 2.90–3.08 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Bi–Se bond distances ranging from 2.88–3.06 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Bi–Se bond distances ranging from 2.82–3.23 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Bi–Se bond distances ranging from 2.83–3.22 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form SeRb2Bi3 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with six SeRbBi4 trigonal bipyramids, edges with four SeRb3Bi3 octahedra, edges with two equivalent SeRb2Bi3 square pyramids, and edges with two SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the third Se2- site, Se2- is bonded to one Rb1+ and four Bi3+ atoms to form SeRbBi4 trigonal bipyramids that share corners with three equivalent SeRb3Bi3 octahedra, corners with two equivalent SeRb2Bi3 square pyramids, corners with two equivalent SeRbBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeRb2Bi3 square pyramid, and edges with two equivalent SeRb2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–35°. In the fourth Se2- site, Se2- is bonded to three Rb1+ and three Bi3+ atoms to form SeRb3Bi3 octahedra that share corners with two equivalent SeBi6 octahedra, corners with five SeRbBi4 trigonal bipyramids, edges with five SeRb3Bi3 octahedra, and edges with two equivalent SeRb2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the fifth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with two equivalent SeRb3Bi3 octahedra, a cornercorner with one SeRb2Bi3 square pyramid, a cornercorner with one SeRb2Bi3 trigonal bipyramid, edges with seven SeRb3Bi3 octahedra, edges with two equivalent SeRb2Bi3 square pyramids, and edges with two equivalent SeRbBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the sixth Se2- site, Se2- is bonded to two equivalent Rb1+ and three Bi3+ atoms to form distorted SeRb2Bi3 trigonal bipyramids that share corners with three SeRb3Bi3 octahedra, corners with four equivalent SeRb2Bi3 square pyramids, an edgeedge with one SeRb2Bi3 square pyramid, and edges with four SeRbBi4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–43°. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to three Rb1+ and three equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Se12I by Materials Project

Ta3Se12I crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are two inequivalent Ta+4.33+ sites. In the first Ta+4.33+ site, Ta+4.33+ is bonded to eight Se1- atoms to form distorted face-sharing TaSe8 hexagonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.65–2.75 Å. In the second Ta+4.33+ site, Ta+4.33+ is bonded in a 8-coordinate geometry to eight Se1- atoms. There are four shorter (2.59 Å) and four longer (2.77 Å) Ta–Se bond lengths. There are four inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.33+ and one I1- atom. The Se–I bond length is 3.35 Å. In the second Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.33+ and one Se1- atom. The Se–Se bond length is 2.38 Å. In the third Se1- site, Se1- is bonded in a 2-coordinate geometry to two Ta+4.33+ atoms. In the fourth Se1- site, Se1- is bonded in a 2-coordinate geometry to two equivalent Ta+4.33+, one Se1-, and two equivalent I1- atoms. Both Se–I bond lengths are 4.01 Å. I1- is bonded in a 4-coordinate geometry to eight Se1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2MgSe4 by Materials Project

MgSm2Se4 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 SmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four SmSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four SmSe6 octahedra, and edges with three SmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of Mg–Se bond distances ranging from 2.66–3.02 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one SmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four SmSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four SmSe6 octahedra, and edges with three SmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of Mg–Se bond distances ranging from 2.68–2.92 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent SmSe6 octahedra, corners with four SmSe7 pentagonal bipyramids, an edgeedge with one SmSe6 octahedra, edges with four MgSe6 octahedra, and edges with three SmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–53°. There are a spread of Sm–Se bond distances ranging from 2.87–2.94 Å. In the second Sm3+ site, Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent SmSe6 octahedra, corners with four SmSe7 pentagonal bipyramids, an edgeedge with one SmSe6 octahedra, edges with four MgSe6 octahedra, and edges with three SmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–53°. There are a spread of Sm–Se bond distances ranging from 2.86–2.98 Å. In the third Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four SmSe6 octahedra, edges with three MgSe6 octahedra, edges with three SmSe6 octahedra, and faces with two equivalent SmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–69°. There are a spread of Sm–Se bond distances ranging from 2.92–3.18 Å. In the fourth Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four SmSe6 octahedra, edges with three MgSe6 octahedra, edges with three SmSe6 octahedra, and faces with two equivalent SmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–69°. There are a spread of Sm–Se bond distances ranging from 2.91–3.22 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three Sm3+ atoms to form distorted SeSm3Mg2 trigonal bipyramids that share corners with two equivalent SeSm3Mg2 square pyramids, corners with three equivalent SeSm3Mg tetrahedra, corners with two equivalent SeSm3Mg2 trigonal bipyramids, edges with five SeSm3Mg2 square pyramids, and edges with three SeSm3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three Sm3+ atoms to form distorted SeSm3Mg2 trigonal bipyramids that share corners with six SeSm3Mg2 square pyramids, corners with two equivalent SeSm3Mg tetrahedra, corners with two equivalent SeSm3Mg2 trigonal bipyramids, edges with three SeSm3Mg2 square pyramids, an edgeedge with one SeSm3Mg tetrahedra, and edges with three SeSm3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three Sm3+ atoms to form a mixture of distorted edge and corner-sharing SeSm3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sm3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three Sm3+ atoms to form distorted SeSm3Mg2 square pyramids that share a cornercorner with one SeSm3Mg tetrahedra, corners with eight SeSm3Mg2 trigonal bipyramids, edges with four SeSm3Mg2 square pyramids, an edgeedge with one SeSm3Mg tetrahedra, and edges with two SeSm3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three Sm3+ atoms to form SeSm3Mg2 square pyramids that share corners with two equivalent SeSm4Mg square pyramids, a cornercorner with one SeSm3Mg tetrahedra, corners with six SeSm3Mg2 trigonal bipyramids, edges with three SeSm3Mg2 square pyramids, an edgeedge with one SeSm3Mg tetrahedra, and edges with three SeSm3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four Sm3+ atoms to form distorted SeSm4Mg square pyramids that share corners with two equivalent SeSm3Mg2 square pyramids, corners with two equivalent SeSm3Mg tetrahedra, corners with two equivalent SeSm4Mg trigonal bipyramids, edges with three SeSm3Mg2 square pyramids, an edgeedge with one SeSm3Mg tetrahedra, and edges with five SeSm3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four Sm3+ atoms to form distorted SeSm4Mg trigonal bipyramids that share corners with eight SeSm3Mg2 square pyramids, corners with three equivalent SeSm3Mg tetrahedra, edges with two SeSm3Mg2 square pyramids, and edges with four SeSm3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2MgSe4 by Materials Project

MgDy2Se4 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 DySe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four DySe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four DySe6 octahedra, and edges with three DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Mg–Se bond distances ranging from 2.67–2.93 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one DySe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four DySe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four DySe6 octahedra, and edges with three DySe7 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 Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent DySe6 octahedra, corners with four DySe7 pentagonal bipyramids, an edgeedge with one DySe6 octahedra, edges with four MgSe6 octahedra, and edges with three DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Dy–Se bond distances ranging from 2.82–2.88 Å. In the second Dy3+ site, Dy3+ is bonded to six Se2- atoms to form DySe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent DySe6 octahedra, corners with four DySe7 pentagonal bipyramids, an edgeedge with one DySe6 octahedra, edges with four MgSe6 octahedra, and edges with three DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Dy–Se bond distances ranging from 2.80–2.91 Å. In the third Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four DySe6 octahedra, edges with three MgSe6 octahedra, edges with three DySe6 octahedra, and faces with two equivalent DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–68°. There are a spread of Dy–Se bond distances ranging from 2.86–3.13 Å. In the fourth Dy3+ site, Dy3+ is bonded to seven Se2- atoms to form distorted DySe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four DySe6 octahedra, edges with three MgSe6 octahedra, edges with three DySe6 octahedra, and faces with two equivalent DySe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Dy–Se bond distances ranging from 2.85–3.15 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SeDy3Mg2 trigonal bipyramids that share corners with two equivalent SeDy3Mg2 square pyramids, corners with three equivalent SeDy3Mg tetrahedra, corners with two equivalent SeDy3Mg2 trigonal bipyramids, edges with five SeDy3Mg2 square pyramids, and edges with three SeDy3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SeDy3Mg2 trigonal bipyramids that share corners with six SeDy3Mg2 square pyramids, corners with two equivalent SeDy3Mg tetrahedra, corners with two equivalent SeDy3Mg2 trigonal bipyramids, edges with three SeDy3Mg2 square pyramids, an edgeedge with one SeDy3Mg tetrahedra, and edges with three SeDy3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three Dy3+ atoms to form a mixture of distorted corner and edge-sharing SeDy3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Dy3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SeDy3Mg2 square pyramids that share a cornercorner with one SeDy3Mg tetrahedra, corners with eight SeDy3Mg2 trigonal bipyramids, edges with four SeDy3Mg2 square pyramids, an edgeedge with one SeDy3Mg tetrahedra, and edges with two SeDy3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three Dy3+ atoms to form distorted SeDy3Mg2 square pyramids that share corners with two equivalent SeDy4Mg square pyramids, a cornercorner with one SeDy3Mg tetrahedra, corners with six SeDy3Mg2 trigonal bipyramids, edges with three SeDy3Mg2 square pyramids, an edgeedge with one SeDy3Mg tetrahedra, and edges with three SeDy3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four Dy3+ atoms to form distorted SeDy4Mg square pyramids that share corners with two equivalent SeDy3Mg2 square pyramids, corners with two equivalent SeDy3Mg tetrahedra, corners with two equivalent SeDy4Mg trigonal bipyramids, edges with three SeDy3Mg2 square pyramids, an edgeedge with one SeDy3Mg tetrahedra, and edges with five SeDy3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four Dy3+ atoms to form distorted SeDy4Mg trigonal bipyramids that share corners with eight SeDy3Mg2 square pyramids, corners with three equivalent SeDy3Mg tetrahedra, edges with two SeDy3Mg2 square pyramids, and edges with four SeDy3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2MgSe4 by Materials Project

MgSm2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgSm2Se4 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 SmSe6 octahedra, and corners with six SmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mg–Se bond distances ranging from 2.58–2.61 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 SmSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent SmSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.81–2.88 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to four Se2- atoms to form SmSe4 tetrahedra that share a cornercorner with one SmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four SmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Sm–Se bond distances ranging from 2.76–2.80 Å. In the second Sm3+ site, Sm3+ is bonded to six Se2- atoms to form SmSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four SmSe4 tetrahedra, edges with two equivalent SmSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of Sm–Se bond distances ranging from 2.94–3.02 Å. In the third Sm3+ site, Sm3+ is bonded to four Se2- atoms to form SmSe4 tetrahedra that share a cornercorner with one SmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four SmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Sm–Se bond distances ranging from 2.76–2.79 Å. In the fourth Sm3+ site, Sm3+ is bonded to four Se2- atoms to form SmSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent SmSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four SmSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are two shorter (2.77 Å) and two longer (2.78 Å) Sm–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mg2+ and two Sm3+ atoms to form distorted SeSm2Mg2 tetrahedra that share corners with seven SeSm3Mg tetrahedra, corners with two equivalent SeSm2Mg2 trigonal pyramids, edges with two SeSm2Mg2 tetrahedra, and an edgeedge with one SeSm2Mg2 trigonal pyramid. In the second Se2- site, Se2- is bonded to two Mg2+ and two equivalent Sm3+ atoms to form distorted SeSm2Mg2 trigonal pyramids that share corners with nine SeSm2Mg2 tetrahedra, edges with two SeSm3Mg tetrahedra, and an edgeedge with one SeSm2Mg2 trigonal pyramid. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Sm3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Sm3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Sm3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Sm3+ atoms. In the seventh Se2- site, Se2- is bonded to one Mg2+ and three Sm3+ atoms to form distorted SeSm3Mg tetrahedra that share corners with six SeSm2Mg2 tetrahedra, corners with three equivalent SeSm2Mg2 trigonal pyramids, edges with two SeSm3Mg tetrahedra, and an edgeedge with one SeSm2Mg2 trigonal pyramid. In the eighth Se2- site, Se2- is bonded to two equivalent Mg2+ and two Sm3+ atoms to form distorted SeSm2Mg2 tetrahedra that share corners with five SeSm2Mg2 tetrahedra, corners with four equivalent SeSm2Mg2 trigonal pyramids, and edges with three SeSm3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrGa3(FeSe4)2 by Materials Project

CrGa3(FeSe4)2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one CrGa3(FeSe4)2 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to four Se2- atoms to form CrSe4 tetrahedra that share corners with three GaSe6 octahedra, corners with two equivalent CrSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Cr–Se bond distances ranging from 2.43–2.50 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with three GaSe6 octahedra and corners with six FeSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–Se bond distances ranging from 2.37–2.42 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with three GaSe6 octahedra and corners with six FeSe4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–Se bond distances ranging from 2.38–2.43 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six Se2- atoms to form GaSe6 octahedra that share a cornercorner with one CrSe4 tetrahedra, corners with two equivalent GaSe4 tetrahedra, corners with three FeSe4 tetrahedra, and edges with six GaSe6 octahedra. There are a spread of Ga–Se bond distances ranging from 2.63–2.67 Å. In the second Ga3+ site, Ga3+ is bonded to six Se2- atoms to form GaSe6 octahedra that share a cornercorner with one GaSe4 tetrahedra, corners with two equivalent CrSe4 tetrahedra, corners with three FeSe4 tetrahedra, and edges with six GaSe6 octahedra. There are a spread of Ga–Se bond distances ranging from 2.63–2.67 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with three GaSe6 octahedra, corners with two equivalent GaSe4 tetrahedra, and corners with four equivalent CrSe4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are two shorter (2.45 Å) and two longer (2.46 Å) Ga–Se bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cr3+ and two equivalent Ga3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Fe2+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Fe2+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cr3+ and three Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Fe2+ and three Ga3+ atoms. In the eighth Se2- site, Se2- is bonded to one Fe2+ and three Ga3+ atoms to form distorted corner-sharing SeGa3Fe trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeC4Se4(N4Cl)2 by Materials Project

C4TeSe4(N4Cl)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one C4TeSe4(N4Cl)2 ribbon oriented in the (1, 0, 0) direction. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N+1.25- and one Cl1- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–Cl bond length is 1.70 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N+1.25- atoms. Both C–N bond lengths are 1.24 Å. There are four inequivalent N+1.25- sites. In the first N+1.25- site, N+1.25- is bonded in a distorted single-bond geometry to one C4+ and two Se2- atoms. There are one shorter (1.93 Å) and one longer (3.36 Å) N–Se bond lengths. In the second N+1.25- site, N+1.25- is bonded in a distorted L-shaped geometry to one C4+ and one Se2- atom. The N–Se bond length is 1.93 Å. In the third N+1.25- site, N+1.25- is bonded in a distorted single-bond geometry to one C4+ and one Se2- atom. The N–Se bond length is 2.88 Å. In the fourth N+1.25- site, N+1.25- is bonded in a single-bond geometry to one C4+ atom. Te4+ is bonded to six Se2- atoms to form distorted edge-sharing TeSe6 octahedra. There are a spread of Te–Se bond distances ranging from 2.84–3.00 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two N+1.25- and one Te4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two N+1.25-, two equivalent Te4+, and one Se2- atom. The Se–Se bond length is 2.31 Å. Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Se2N by Materials Project

(KSe)4N2 is alpha boron-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one KSe framework. In the KSe framework, K1+ is bonded in a 6-coordinate geometry to six equivalent Se+1.50- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.48 Å. Se+1.50- is bonded in a 7-coordinate geometry to six equivalent K1+ and one Se+1.50- atom. The Se–Se bond length is 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Eu(GeSe3)2 by Materials Project

Na4Eu(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 two equivalent NaSe6 octahedra, corners with two equivalent EuSe6 octahedra, edges with two equivalent EuSe6 octahedra, and edges with eight NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Na–Se bond distances ranging from 3.05–3.12 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 EuSe6 octahedra, edges with two equivalent EuSe6 octahedra, and edges with eight NaSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Na–Se bond distances ranging from 3.03–3.12 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 EuSe6 octahedra, edges with two equivalent EuSe6 octahedra, and edges with eight NaSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Na–Se bond distances ranging from 3.04–3.18 Å. In the fourth Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with six NaSe6 octahedra, edges with three equivalent EuSe6 octahedra, and edges with six NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (3.13 Å) and two longer (3.14 Å) Na–Se bond lengths. Eu2+ is bonded to six Se2- atoms to form EuSe6 octahedra that share corners with six NaSe6 octahedra and edges with nine NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (3.11 Å) and four longer (3.12 Å) Eu–Se bond lengths. Ge3+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Na1+, one Eu2+, and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa4EuGe octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the second Se2- site, Se2- is bonded to four Na1+, one Eu2+, and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa4EuGe octahedra. The corner-sharing octahedra tilt angles range from 0–89°. In the third Se2- site, Se2- is bonded to four Na1+, one Eu2+, and one Ge3+ atom to form a mixture of edge and corner-sharing SeNa4EuGe octahedra. The corner-sharing octahedra tilt angles range from 0–88°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Si2PbSe6 by Materials Project

Na4PbSi2Se6 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 two equivalent NaSe6 octahedra, corners with two equivalent PbSe6 octahedra, corners with two equivalent SiSiSe3 tetrahedra, edges with two equivalent PbSe6 octahedra, edges with eight NaSe6 octahedra, and edges with two equivalent SiSiSe3 tetrahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Na–Se bond distances ranging from 3.00–3.23 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 PbSe6 octahedra, corners with two equivalent SiSiSe3 tetrahedra, edges with two equivalent PbSe6 octahedra, edges with eight NaSe6 octahedra, and edges with two equivalent SiSiSe3 tetrahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Na–Se bond distances ranging from 3.01–3.15 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 PbSe6 octahedra, corners with two equivalent SiSiSe3 tetrahedra, edges with two equivalent PbSe6 octahedra, edges with eight NaSe6 octahedra, and edges with two equivalent SiSiSe3 tetrahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Na–Se bond distances ranging from 3.01–3.15 Å. In the fourth Na1+ site, Na1+ is bonded to six Se1- atoms to form NaSe6 octahedra that share corners with six NaSe6 octahedra, corners with six equivalent SiSiSe3 tetrahedra, edges with three equivalent PbSe6 octahedra, and edges with six NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are two shorter (3.10 Å) and four longer (3.12 Å) Na–Se bond lengths. Pb2+ is bonded to six Se1- atoms to form PbSe6 octahedra that share corners with six NaSe6 octahedra, corners with six equivalent SiSiSe3 tetrahedra, and edges with nine NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Pb–Se bond distances ranging from 3.10–3.13 Å. Si is bonded to one Si and three Se1- atoms to form distorted SiSiSe3 tetrahedra that share corners with three equivalent PbSe6 octahedra, corners with three SeNa4SiPb octahedra, corners with six NaSe6 octahedra, and edges with three NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 19–77°. The Si–Si bond length is 2.35 Å. There are one shorter (2.30 Å) and two longer (2.31 Å) Si–Se bond lengths. There are three inequivalent Se1- sites. In the first Se1- site, Se1- is bonded to four Na1+, one Pb2+, and one Si atom to form distorted SeNa4SiPb octahedra that share corners with seven SeNa4SiPb octahedra, a cornercorner with one SiSiSe3 tetrahedra, and edges with ten SeNa4SiPb octahedra. The corner-sharing octahedra tilt angles range from 0–91°. In the second Se1- site, Se1- is bonded to four Na1+, one Pb2+, and one Si atom to form distorted SeNa4SiPb octahedra that share corners with seven SeNa4SiPb octahedra, a cornercorner with one SiSiSe3 tetrahedra, and edges with ten SeNa4SiPb octahedra. The corner-sharing octahedra tilt angles range from 0–91°. In the third Se1- site, Se1- is bonded to four Na1+, one Pb2+, and one Si atom to form distorted SeNa4SiPb octahedra that share corners with seven SeNa4SiPb octahedra, a cornercorner with one SiSiSe3 tetrahedra, and edges with ten SeNa4SiPb octahedra. The corner-sharing octahedra tilt angles range from 0–92°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2MgSe4 by Materials Project

MgLa2Se4 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 LaSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four LaSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four LaSe6 octahedra, and edges with three LaSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Mg–Se bond distances ranging from 2.66–3.17 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one LaSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four LaSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four LaSe6 octahedra, and edges with three LaSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Mg–Se bond distances ranging from 2.66–3.04 Å. There are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent LaSe6 octahedra, corners with four LaSe7 pentagonal bipyramids, an edgeedge with one LaSe6 octahedra, edges with four MgSe6 octahedra, and edges with three LaSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of La–Se bond distances ranging from 2.94–3.03 Å. In the second La3+ site, La3+ is bonded to six Se2- atoms to form LaSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent LaSe6 octahedra, corners with four LaSe7 pentagonal bipyramids, an edgeedge with one LaSe6 octahedra, edges with four MgSe6 octahedra, and edges with three LaSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–53°. There are a spread of La–Se bond distances ranging from 2.93–3.04 Å. In the third La3+ site, La3+ is bonded to seven Se2- atoms to form distorted LaSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four LaSe6 octahedra, edges with three MgSe6 octahedra, edges with three LaSe6 octahedra, and faces with two equivalent LaSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–72°. There are a spread of La–Se bond distances ranging from 2.99–3.29 Å. In the fourth La3+ site, La3+ is bonded to seven Se2- atoms to form distorted LaSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four LaSe6 octahedra, edges with three MgSe6 octahedra, edges with three LaSe6 octahedra, and faces with two equivalent LaSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–72°. There are a spread of La–Se bond distances ranging from 2.98–3.30 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three La3+ atoms to form distorted SeLa3Mg2 trigonal bipyramids that share corners with two equivalent SeLa3Mg2 square pyramids, corners with three equivalent SeLa3Mg tetrahedra, corners with two equivalent SeLa3Mg2 trigonal bipyramids, edges with five SeLa3Mg2 square pyramids, and edges with three SeLa3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three La3+ atoms to form distorted SeLa3Mg2 trigonal bipyramids that share corners with six SeLa3Mg2 square pyramids, corners with two equivalent SeLa3Mg tetrahedra, corners with two equivalent SeLa3Mg2 trigonal bipyramids, edges with three SeLa3Mg2 square pyramids, an edgeedge with one SeLa3Mg tetrahedra, and edges with three SeLa3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three La3+ atoms to form a mixture of distorted corner and edge-sharing SeLa3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three La3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three La3+ atoms to form distorted SeLa3Mg2 square pyramids that share a cornercorner with one SeLa3Mg tetrahedra, corners with eight SeLa3Mg2 trigonal bipyramids, edges with four SeLa3Mg2 square pyramids, an edgeedge with one SeLa3Mg tetrahedra, and edges with two SeLa3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three La3+ atoms to form distorted SeLa3Mg2 square pyramids that share corners with two equivalent SeLa4Mg square pyramids, a cornercorner with one SeLa3Mg tetrahedra, corners with six SeLa3Mg2 trigonal bipyramids, edges with three SeLa3Mg2 square pyramids, an edgeedge with one SeLa3Mg tetrahedra, and edges with three SeLa3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four La3+ atoms to form distorted SeLa4Mg square pyramids that share corners with two equivalent SeLa3Mg2 square pyramids, corners with two equivalent SeLa3Mg tetrahedra, corners with two equivalent SeLa4Mg trigonal bipyramids, edges with three SeLa3Mg2 square pyramids, an edgeedge with one SeLa3Mg tetrahedra, and edges with five SeLa3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four La3+ atoms to form distorted SeLa4Mg trigonal bipyramids that share corners with eight SeLa3Mg2 square pyramids, corners with three equivalent SeLa3Mg tetrahedra, edges with two SeLa3Mg2 square pyramids, and edges with four SeLa3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl3In5Se8 by Materials Project

Tl3In5Se8 crystallizes in the tetragonal P422 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.53 Å. In the second Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.52 Å. In the third Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All Tl–Se bond lengths are 3.52 Å. There are three inequivalent In+2.60+ sites. In the first In+2.60+ site, In+2.60+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. In the second In+2.60+ site, In+2.60+ is bonded to four equivalent Se2- atoms to form edge-sharing InSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. In the third In+2.60+ site, In+2.60+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. All In–Se bond lengths are 3.51 Å. Se2- is bonded in a 2-coordinate geometry to three Tl1+ and three In+2.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2MgSe4 by Materials Project

MgTb2Se4 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 TbSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four TbSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four TbSe6 octahedra, and edges with three TbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of Mg–Se bond distances ranging from 2.67–2.96 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one TbSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four TbSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four TbSe6 octahedra, and edges with three TbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Mg–Se bond distances ranging from 2.70–2.87 Å. There are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent TbSe6 octahedra, corners with four TbSe7 pentagonal bipyramids, an edgeedge with one TbSe6 octahedra, edges with four MgSe6 octahedra, and edges with three TbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Tb–Se bond distances ranging from 2.83–2.89 Å. In the second Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent TbSe6 octahedra, corners with four TbSe7 pentagonal bipyramids, an edgeedge with one TbSe6 octahedra, edges with four MgSe6 octahedra, and edges with three TbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–53°. There are a spread of Tb–Se bond distances ranging from 2.82–2.93 Å. In the third Tb3+ site, Tb3+ is bonded to seven Se2- atoms to form distorted TbSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four TbSe6 octahedra, edges with three MgSe6 octahedra, edges with three TbSe6 octahedra, and faces with two equivalent TbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–68°. There are a spread of Tb–Se bond distances ranging from 2.87–3.14 Å. In the fourth Tb3+ site, Tb3+ is bonded to seven Se2- atoms to form distorted TbSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four TbSe6 octahedra, edges with three MgSe6 octahedra, edges with three TbSe6 octahedra, and faces with two equivalent TbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–68°. There are a spread of Tb–Se bond distances ranging from 2.86–3.17 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three Tb3+ atoms to form distorted SeTb3Mg2 trigonal bipyramids that share corners with two equivalent SeTb3Mg2 square pyramids, corners with three equivalent SeTb3Mg tetrahedra, corners with two equivalent SeTb3Mg2 trigonal bipyramids, edges with five SeTb3Mg2 square pyramids, and edges with three SeTb3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three Tb3+ atoms to form distorted SeTb3Mg2 trigonal bipyramids that share corners with six SeTb3Mg2 square pyramids, corners with two equivalent SeTb3Mg tetrahedra, corners with two equivalent SeTb3Mg2 trigonal bipyramids, edges with three SeTb3Mg2 square pyramids, an edgeedge with one SeTb3Mg tetrahedra, and edges with three SeTb3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three Tb3+ atoms to form a mixture of distorted corner and edge-sharing SeTb3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Tb3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three Tb3+ atoms to form distorted SeTb3Mg2 square pyramids that share a cornercorner with one SeTb3Mg tetrahedra, corners with eight SeTb3Mg2 trigonal bipyramids, edges with four SeTb3Mg2 square pyramids, an edgeedge with one SeTb3Mg tetrahedra, and edges with two SeTb3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three Tb3+ atoms to form distorted SeTb3Mg2 square pyramids that share corners with two equivalent SeTb4Mg square pyramids, a cornercorner with one SeTb3Mg tetrahedra, corners with six SeTb3Mg2 trigonal bipyramids, edges with three SeTb3Mg2 square pyramids, an edgeedge with one SeTb3Mg tetrahedra, and edges with three SeTb3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four Tb3+ atoms to form distorted SeTb4Mg square pyramids that share corners with two equivalent SeTb3Mg2 square pyramids, corners with two equivalent SeTb3Mg tetrahedra, corners with two equivalent SeTb4Mg trigonal bipyramids, edges with three SeTb3Mg2 square pyramids, an edgeedge with one SeTb3Mg tetrahedra, and edges with five SeTb3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four Tb3+ atoms to form distorted SeTb4Mg trigonal bipyramids that share corners with eight SeTb3Mg2 square pyramids, corners with three equivalent SeTb3Mg tetrahedra, edges with two SeTb3Mg2 square pyramids, and edges with four SeTb3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc(SeO5)2 by Materials Project

Sc(SeO4)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one Sc(SeO4)2 sheet oriented in the (0, 0, 1) direction. In the Sc(SeO4)2 sheet, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six equivalent SeO4 tetrahedra. There are two shorter (2.09 Å) and four longer (2.12 Å) Sc–O bond lengths. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 33–45°. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sc and one Se atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Se atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnZn(GaSe2)4 by Materials Project

MnZn(GaSe2)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Mn–Se bond lengths are 2.52 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with eight GaSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with two equivalent ZnSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. There are one shorter (2.45 Å) and three longer (2.46 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent MnSe4 tetrahedra, corners with two equivalent ZnSe4 tetrahedra, and corners with four equivalent GaSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Ga–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 Mn2+ and two Ga3+ atoms. The Se–Ga bond length is 2.46 Å. In the second Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. The Se–Ga bond length is 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3CuSe6 by Materials Project

Sm3CuSe6 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.84–3.16 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 3.01–3.13 Å. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.92–3.18 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 2.42–2.56 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Sm3+ atoms to form distorted corner-sharing SeSm4 trigonal pyramids. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Sm3+ and one Cu3+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Se2- atom. The Se–Se bond length is 2.45 Å. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ and one Se2- atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four Sm3+ and two equivalent Cu3+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In12Se19N2 by Materials Project

In12Se19N2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of two ammonia molecules and one In12Se19 framework. In the In12Se19 framework, there are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.57–2.71 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.58–2.71 Å. In the third In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two InSe4 tetrahedra and corners with four InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.58–2.71 Å. In the fourth In3+ site, In3+ is bonded to five Se2- atoms to form distorted InSe5 trigonal pyramids that share corners with four InSe4 tetrahedra, corners with three InSe5 trigonal pyramids, and edges with three InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.61–3.48 Å. In the fifth In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 trigonal pyramids that share corners with four InSe4 tetrahedra, corners with three InSe5 trigonal pyramids, and edges with three InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.61–3.58 Å. In the sixth In3+ site, In3+ is bonded to five Se2- atoms to form distorted InSe5 trigonal pyramids that share corners with four InSe4 tetrahedra, corners with three InSe5 trigonal pyramids, and edges with three InSe5 trigonal pyramids. There are a spread of In–Se bond distances ranging from 2.61–3.52 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three In3+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to six In3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the seventh Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three In3+ atoms. In the eighth Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms. In the ninth Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms. In the tenth Se2- site, Se2- is bonded in a water-like geometry to two In3+ atoms.

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