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Materials Data on Sm9Ga5Se21 by Materials Project

Sm9Ga5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.96–3.13 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 2.93–3.38 Å. In the third Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.17 Å. In the fourth Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.17 Å. In the fifth 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 2.94–3.36 Å. In the sixth Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share a cornercorner with one GaSe6 octahedra, corners with two equivalent SmSe7 pentagonal bipyramids, corners with two GaSe4 tetrahedra, and an edgeedge with one GaSe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sm–Se bond distances ranging from 2.94–3.20 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one SmSe7 pentagonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.38–2.44 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share a cornercorner with one SmSe7 pentagonal bipyramid and an edgeedge with one SmSe7 pentagonal bipyramid. There are a spread of Ga–Se bond distances ranging from 2.39–2.44 Å. In the third Ga3+ site, Ga3+ is bonded to six Se2- atoms to form GaSe6 octahedra that share corners with three equivalent SmSe7 pentagonal bipyramids. There are three shorter (2.64 Å) and three longer (2.69 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.44 Å) and three longer (3.06 Å) Ga–Se bond lengths. In the fifth Ga3+ site, Ga3+ is bonded in a 3-coordinate geometry to six Se2- atoms. There are three shorter (2.44 Å) and three longer (3.09 Å) Ga–Se bond lengths. In the sixth Ga3+ site, Ga3+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.65 Å) and three longer (2.68 Å) Ga–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded to three Sm3+ and two Ga3+ atoms to form distorted SeSm3Ga2 square pyramids that share corners with three SeSm3Ga tetrahedra, a cornercorner with one SeSm3Ga trigonal pyramid, edges with two equivalent SeSm3Ga trigonal pyramids, and faces with two equivalent SeSm3Ga2 square pyramids. In the third Se2- site, Se2- is bonded to three Sm3+ and one Ga3+ atom to form distorted SeSm3Ga trigonal pyramids that share a cornercorner with one SeSm3Ga2 square pyramid, corners with three SeSm3Ga tetrahedra, edges with two equivalent SeSm3Ga2 square pyramids, and edges with two equivalent SeSm3Ga trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three Sm3+ and two Ga3+ atoms to form distorted SeSm3Ga2 square pyramids that share corners with three SeSm3Ga tetrahedra, a cornercorner with one SeSm3Ga trigonal pyramid, edges with two equivalent SeSm3Ga trigonal pyramids, and faces with two equivalent SeSm3Ga2 square pyramids. In the fifth Se2- site, Se2- is bonded to three Sm3+ and one Ga3+ atom to form distorted SeSm3Ga trigonal pyramids that share a cornercorner with one SeSm3Ga2 square pyramid, corners with three SeSm3Ga tetrahedra, edges with two equivalent SeSm3Ga2 square pyramids, and edges with two equivalent SeSm3Ga trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Sm3+ and one Ga3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Sm3+ and one Ga3+ atom. In the thirteenth Se2- site, Se2- is bonded to three Sm3+ and one Ga3+ atom to form distorted SeSm3Ga tetrahedra that share corners with three SeSm3Ga2 square pyramids and corners with three SeSm3Ga trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded to three Sm3+ and one Ga3+ atom to form distorted SeSm3Ga tetrahedra that share corners with three SeSm3Ga2 square pyramids and corners with three SeSm3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9In5Se21 by Materials Project

La9In5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of La–Se bond distances ranging from 3.03–3.24 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.50 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.29 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.25 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.47 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of La–Se bond distances ranging from 3.02–3.33 Å. There are six inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 2.56–2.62 Å. In the second In3+ site, In3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of In–Se bond distances ranging from 2.56–2.61 Å. In the third In3+ site, In3+ is bonded to six Se2- atoms to form face-sharing InSe6 octahedra. There are three shorter (2.75 Å) and three longer (2.85 Å) In–Se bond lengths. In the fourth In3+ site, In3+ is bonded to six Se2- atoms to form distorted face-sharing InSe6 octahedra. There are three shorter (2.66 Å) and three longer (3.02 Å) In–Se bond lengths. In the fifth In3+ site, In3+ is bonded to six Se2- atoms to form distorted face-sharing InSe6 octahedra. There are three shorter (2.66 Å) and three longer (3.02 Å) In–Se bond lengths. In the sixth In3+ site, In3+ is bonded to six Se2- atoms to form face-sharing InSe6 octahedra. There are three shorter (2.75 Å) and three longer (2.84 Å) In–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one In3+ atom. In the second Se2- site, Se2- is bonded to three La3+ and two In3+ atoms to form distorted SeLa3In2 square pyramids that share corners with three SeLa3In tetrahedra, a cornercorner with one SeLa3In trigonal pyramid, edges with two equivalent SeLa3In trigonal pyramids, and faces with two equivalent SeLa3In2 square pyramids. In the third Se2- site, Se2- is bonded to three La3+ and one In3+ atom to form distorted SeLa3In trigonal pyramids that share a cornercorner with one SeLa3In2 square pyramid, corners with three SeLa3In tetrahedra, edges with two equivalent SeLa3In2 square pyramids, and edges with two equivalent SeLa3In trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three La3+ and two In3+ atoms to form distorted SeLa3In2 square pyramids that share corners with three SeLa3In tetrahedra, a cornercorner with one SeLa3In trigonal pyramid, edges with two equivalent SeLa3In trigonal pyramids, and faces with two equivalent SeLa3In2 square pyramids. In the fifth Se2- site, Se2- is bonded to three La3+ and one In3+ atom to form distorted SeLa3In trigonal pyramids that share a cornercorner with one SeLa3In2 square pyramid, corners with three SeLa3In tetrahedra, edges with two equivalent SeLa3In2 square pyramids, and edges with two equivalent SeLa3In trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one In3+ atom. In the seventh Se2- site, Se2- is bonded to three La3+ and one In3+ atom to form SeLa3In tetrahedra that share corners with three SeLa3In2 square pyramids and corners with three SeLa3In trigonal pyramids. In the eighth Se2- site, Se2- is bonded to three La3+ and one In3+ atom to form SeLa3In tetrahedra that share corners with three SeLa3In2 square pyramids and corners with three SeLa3In trigonal pyramids. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9Ga5Se21 by Materials Project

La9Ga5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.64 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.01–3.33 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 2.98–3.58 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.65 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.33 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.03–3.60 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.39 Å) and three longer (2.44 Å) Ga–Se bond lengths. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.39–2.44 Å. In the third Ga3+ site, Ga3+ is bonded to six Se2- atoms to form face-sharing GaSe6 octahedra. There are three shorter (2.59 Å) and three longer (2.81 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form distorted face-sharing GaSe6 octahedra. There are three shorter (2.53 Å) and three longer (2.92 Å) Ga–Se bond lengths. In the fifth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form distorted face-sharing GaSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.93 Å) Ga–Se bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form face-sharing GaSe6 octahedra. There are three shorter (2.60 Å) and three longer (2.79 Å) Ga–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Ga3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ga3+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Ga3+ atom. In the fourteenth Se2- site, Se2- is bonded in a tetrahedral geometry to three La3+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr9Ga5Se21 by Materials Project

Pr9Ga5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.01–3.17 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.37 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.97–3.27 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.21 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.99–3.36 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.29 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.39–2.44 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.39–2.44 Å. In the third Ga3+ site, Ga3+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.64 Å) and three longer (2.73 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.46 Å) and three longer (3.06 Å) Ga–Se bond lengths. In the fifth Ga3+ site, Ga3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are three shorter (2.45 Å) and three longer (3.09 Å) Ga–Se bond lengths. In the sixth Ga3+ site, Ga3+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.65 Å) and three longer (2.72 Å) Ga–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded to three Pr3+ and two Ga3+ atoms to form distorted SePr3Ga2 square pyramids that share corners with three SePr3Ga tetrahedra, a cornercorner with one SePr3Ga trigonal pyramid, edges with two equivalent SePr3Ga trigonal pyramids, and faces with two equivalent SePr3Ga2 square pyramids. In the third Se2- site, Se2- is bonded to three Pr3+ and one Ga3+ atom to form distorted SePr3Ga trigonal pyramids that share a cornercorner with one SePr3Ga2 square pyramid, corners with three SePr3Ga tetrahedra, edges with two equivalent SePr3Ga2 square pyramids, and edges with two equivalent SePr3Ga trigonal pyramids. In the fourth Se2- site, Se2- is bonded to three Pr3+ and two Ga3+ atoms to form distorted SePr3Ga2 square pyramids that share corners with three SePr3Ga tetrahedra, a cornercorner with one SePr3Ga trigonal pyramid, edges with two equivalent SePr3Ga trigonal pyramids, and faces with two equivalent SePr3Ga2 square pyramids. In the fifth Se2- site, Se2- is bonded to three Pr3+ and one Ga3+ atom to form distorted SePr3Ga trigonal pyramids that share a cornercorner with one SePr3Ga2 square pyramid, corners with three SePr3Ga tetrahedra, edges with two equivalent SePr3Ga2 square pyramids, and edges with two equivalent SePr3Ga trigonal pyramids. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Ga3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ga3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ga3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ga3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ga3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ga3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Ga3+ atom. In the thirteenth Se2- site, Se2- is bonded to three Pr3+ and one Ga3+ atom to form distorted SePr3Ga tetrahedra that share corners with three SePr3Ga2 square pyramids and corners with three SePr3Ga trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded to three Pr3+ and one Ga3+ atom to form distorted SePr3Ga tetrahedra that share corners with three SePr3Ga2 square pyramids and corners with three SePr3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Se2Cl5 by Materials Project

Re6Se3Cl11Re6Se5Cl9 is Copper structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Re6Se3Cl11 cluster and one Re6Se5Cl9 cluster. In the Re6Se3Cl11 cluster, there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to one Se2- and four Cl1- atoms to form edge-sharing ReSeCl4 square pyramids. The Re–Se bond length is 2.50 Å. There are a spread of Re–Cl bond distances ranging from 2.32–2.54 Å. In the second Re3+ site, Re3+ is bonded to one Se2- and four Cl1- atoms to form edge-sharing ReSeCl4 square pyramids. The Re–Se bond length is 2.51 Å. There are a spread of Re–Cl bond distances ranging from 2.32–2.53 Å. In the third Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.56 Å. There are a spread of Re–Cl bond distances ranging from 2.34–2.48 Å. In the fourth Re3+ site, Re3+ is bonded to one Se2- and four Cl1- atoms to form edge-sharing ReSeCl4 square pyramids. The Re–Se bond length is 2.51 Å. There are a spread of Re–Cl bond distances ranging from 2.32–2.53 Å. In the fifth Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. There are one shorter (2.55 Å) and one longer (2.56 Å) Re–Se bond lengths. There are one shorter (2.33 Å) and two longer (2.47 Å) Re–Cl bond lengths. In the sixth Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.55 Å. There are one shorter (2.34 Å) and two longer (2.47 Å) Re–Cl bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Re3+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the Re6Se5Cl9 cluster, there are six inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.51 Å. There are a spread of Re–Cl bond distances ranging from 2.37–2.54 Å. In the second Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. There are one shorter (2.50 Å) and one longer (2.51 Å) Re–Se bond lengths. There are a spread of Re–Cl bond distances ranging from 2.36–2.55 Å. In the third Re3+ site, Re3+ is bonded to two Se2- and three Cl1- atoms to form edge-sharing ReSe2Cl3 square pyramids. Both Re–Se bond lengths are 2.55 Å. There are a spread of Re–Cl bond distances ranging from 2.39–2.46 Å. In the fourth Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form edge-sharing ReSe3Cl2 square pyramids. There are one shorter (2.50 Å) and two longer (2.55 Å) Re–Se bond lengths. There are one shorter (2.39 Å) and one longer (2.54 Å) Re–Cl bond lengths. In the fifth Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form edge-sharing ReSe3Cl2 square pyramids. There are one shorter (2.50 Å) and two longer (2.55 Å) Re–Se bond lengths. There are one shorter (2.37 Å) and one longer (2.54 Å) Re–Cl bond lengths. In the sixth Re3+ site, Re3+ is bonded to three Se2- and two Cl1- atoms to form edge-sharing ReSe3Cl2 square pyramids. There are a spread of Re–Se bond distances ranging from 2.51–2.55 Å. There are one shorter (2.39 Å) and one longer (2.54 Å) Re–Cl bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms. In the third Se2- site, Se2- is bonded in a 8-coordinate geometry to three Re3+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Re3+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Re3+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Re3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Re3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs(ThSe3)2 by Materials Project

Cs(ThSe3)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent Se+1.50- atoms to form face-sharing CsSe8 hexagonal bipyramids. All Cs–Se bond lengths are 3.79 Å. Th4+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Th–Se bond distances ranging from 2.99–3.03 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Th4+, and two equivalent Se+1.50- atoms. There are one shorter (2.76 Å) and one longer (2.82 Å) Se–Se bond lengths. In the second Se+1.50- site, Se+1.50- is bonded to four equivalent Th4+ atoms to form a mixture of distorted corner and edge-sharing SeTh4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNd10Se12(Cl2O9)4 by Materials Project

SrNd10Se12(O9Cl2)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.61 Å. There are a spread of Sr–Cl bond distances ranging from 3.07–3.26 Å. There are ten inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.46 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.80 Å. In the third Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.75 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.81 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.74 Å. In the sixth Nd3+ site, Nd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.51–2.69 Å. In the seventh Nd3+ site, Nd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.49–2.67 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.47 Å. There are a spread of Nd–Cl bond distances ranging from 2.88–3.13 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.47 Å. There are a spread of Nd–Cl bond distances ranging from 2.95–3.04 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.48 Å. There are a spread of Nd–Cl bond distances ranging from 2.87–3.14 Å. There are twelve inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the fifth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the sixth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the seventh Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the eighth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the ninth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the tenth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the eleventh Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the twelfth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Nd3+, and one Se4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Nd3+, and one Se4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Nd3+, and one Se4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Nd3+, and one Se4+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Se4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Se4+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Sr2+ and one Nd3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Sr2+ and one Nd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sr2+ and one Nd3+ atom. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Nd3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted linear geometry to one Sr2+ and one Nd3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted linear geometry to two Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2FeGe3Se8 by Materials Project

K2FeGe3Se8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven Se2- atoms to form distorted KSe7 pentagonal bipyramids that share corners with two equivalent KSe7 pentagonal bipyramids, corners with two equivalent FeSe4 tetrahedra, corners with six GeSe4 tetrahedra, an edgeedge with one FeSe4 tetrahedra, and edges with two GeSe4 tetrahedra. There are a spread of K–Se bond distances ranging from 3.38–3.93 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.38–4.00 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.97 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.98 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 two equivalent KSe7 pentagonal bipyramids and corners with four GeSe4 tetrahedra. There are a spread of Fe–Se bond distances ranging from 2.37–2.47 Å. In the second Fe2+ site, Fe2+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with four GeSe4 tetrahedra and an edgeedge with one KSe7 pentagonal bipyramid. There are a spread of Fe–Se bond distances ranging from 2.37–2.48 Å. There are six inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one KSe7 pentagonal bipyramid, a cornercorner with one FeSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.34–2.44 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one KSe7 pentagonal bipyramid, a cornercorner with one FeSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, an edgeedge with one KSe7 pentagonal bipyramid, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.36–2.44 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one KSe7 pentagonal bipyramid, a cornercorner with one FeSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.35–2.44 Å. In the fourth Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one KSe7 pentagonal bipyramid, corners with two equivalent FeSe4 tetrahedra, and corners with two GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.40–2.48 Å. In the fifth Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one KSe7 pentagonal bipyramid, a cornercorner with one FeSe4 tetrahedra, a cornercorner with one GeSe4 tetrahedra, an edgeedge with one KSe7 pentagonal bipyramid, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.36–2.44 Å. In the sixth Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one KSe7 pentagonal bipyramid, corners with two equivalent FeSe4 tetrahedra, and corners with two GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.40–2.47 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+ and two Ge4+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+, one Fe2+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+ and two Ge4+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Fe2+, and one Ge4+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Fe2+, and one Ge4+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Fe2+, and one Ge4+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+ and two Ge4+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+ and two Ge4+ atoms. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Ge4+ atoms. In the eleventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+ and two Ge4+ atoms. In the twelfth Se2- site, Se2- is bonded in a 2-coordinate geometry to three K1+ and two Ge4+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 2-coordinate geometry to two K1+, one Fe2+, and one Ge4+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Fe2+, and one Ge4+ atom. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two K1+, one Fe2+, and one Ge4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to one K1+, one Fe2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr9Al5Se21 by Materials Project

Pr9Al5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.19 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.36 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.30 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.97–3.19 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.35 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 3.00–3.32 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.40 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.40 Å. In the third Al3+ site, Al3+ is bonded to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.59 Å) and three longer (2.67 Å) Al–Se bond lengths. In the fourth Al3+ site, Al3+ is bonded to six Se2- atoms to form distorted face-sharing AlSe6 octahedra. There are three shorter (2.49 Å) and three longer (2.82 Å) Al–Se bond lengths. In the fifth Al3+ site, Al3+ is bonded to six Se2- atoms to form distorted face-sharing AlSe6 octahedra. There are three shorter (2.49 Å) and three longer (2.83 Å) Al–Se bond lengths. In the sixth Al3+ site, Al3+ is bonded to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.59 Å) and three longer (2.66 Å) Al–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three Pr3+ and one Al3+ atom to form distorted SePr3Al tetrahedra that share corners with three SePr3Al2 square pyramids and corners with three SePr3Al trigonal pyramids. In the second Se2- site, Se2- is bonded to three Pr3+ and one Al3+ atom to form distorted SePr3Al tetrahedra that share corners with three SePr3Al2 square pyramids and corners with three SePr3Al trigonal pyramids. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Al3+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Al3+ atom. In the tenth Se2- site, Se2- is bonded to three Pr3+ and two Al3+ atoms to form distorted SePr3Al2 square pyramids that share corners with three SePr3Al tetrahedra, a cornercorner with one SePr3Al trigonal pyramid, edges with two equivalent SePr3Al trigonal pyramids, and faces with two equivalent SePr3Al2 square pyramids. In the eleventh Se2- site, Se2- is bonded to three Pr3+ and one Al3+ atom to form distorted SePr3Al trigonal pyramids that share a cornercorner with one SePr3Al2 square pyramid, corners with three SePr3Al tetrahedra, edges with two equivalent SePr3Al2 square pyramids, and edges with two equivalent SePr3Al trigonal pyramids. In the twelfth Se2- site, Se2- is bonded to three Pr3+ and two Al3+ atoms to form distorted SePr3Al2 square pyramids that share corners with three SePr3Al tetrahedra, a cornercorner with one SePr3Al trigonal pyramid, edges with two equivalent SePr3Al trigonal pyramids, and faces with two equivalent SePr3Al2 square pyramids. In the thirteenth Se2- site, Se2- is bonded to three Pr3+ and one Al3+ atom to form distorted SePr3Al trigonal pyramids that share a cornercorner with one SePr3Al2 square pyramid, corners with three SePr3Al tetrahedra, edges with two equivalent SePr3Al2 square pyramids, and edges with two equivalent SePr3Al trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Se2NO6 by Materials Project

NSe2O6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of four NSe2O6 ribbons oriented in the (1, 0, 0) direction. N is bonded in a water-like geometry to two O atoms. There is one shorter (1.13 Å) and one longer (1.85 Å) N–O bond length. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–2.40 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.64–1.96 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Se atoms. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a single-bond geometry to one Se atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one N and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to one Se atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSe2NO11 by Materials Project

YNSe2O11 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of two YNSe2O11 sheets oriented in the (0, 0, 1) direction. Y is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.30–2.67 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.27 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.70 Å) and one longer (1.85 Å) Se–O bond length. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.69–1.85 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Y and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Y atom. In the third O site, O is bonded in a single-bond geometry to one Y atom. In the fourth O site, O is bonded in a single-bond geometry to one Y atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one Se atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Y and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Y and one N atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Se atoms. In the tenth O site, O is bonded in a single-bond geometry to one N atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Y and one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3(Cr5Se8)4 by Materials Project

Cs3(Cr5Se8)4 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 10-coordinate geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.50–3.94 Å. In the second 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 3.63–3.80 Å. There are ten inequivalent Cr+3.05+ sites. In the first Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.47–2.67 Å. In the second Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.68 Å. In the third Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.68 Å. In the fourth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.69 Å. In the fifth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the sixth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.50–2.65 Å. In the seventh Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. In the eighth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the ninth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.53–2.55 Å. In the tenth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.53–2.56 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the second Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the third Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr+3.05+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr+3.05+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Cr+3.05+ atoms. In the eighth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.05+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Cr+3.05+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three Cr+3.05+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Cs1+ and three Cr+3.05+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Cr+3.05+ atoms. In the sixteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Cr+3.05+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Sn6Se13 by Materials Project

Ba6Sn6Se13 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with four BaSe7 pentagonal bipyramids, a cornercorner with one SnSe4 tetrahedra, and edges with two equivalent BaSe7 pentagonal bipyramids. There are a spread of Ba–Se bond distances ranging from 3.31–3.63 Å. In the second Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with two equivalent BaSe7 pentagonal bipyramids, a cornercorner with one SnSe4 tetrahedra, and edges with three BaSe7 pentagonal bipyramids. There are a spread of Ba–Se bond distances ranging from 3.28–3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.29–3.87 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–3.73 Å. In the fifth Ba2+ site, Ba2+ is bonded to seven Se2- atoms to form distorted BaSe7 pentagonal bipyramids that share corners with four BaSe7 pentagonal bipyramids, a cornercorner with one SnSe4 tetrahedra, an edgeedge with one BaSe7 pentagonal bipyramid, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Ba–Se bond distances ranging from 3.33–3.53 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.36–3.87 Å. There are six inequivalent Sn+2.33+ sites. In the first Sn+2.33+ site, Sn+2.33+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.66–2.80 Å. In the second Sn+2.33+ site, Sn+2.33+ is bonded in a 3-coordinate geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.65–3.42 Å. In the third Sn+2.33+ site, Sn+2.33+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are one shorter (2.64 Å) and two longer (2.90 Å) Sn–Se bond lengths. In the fourth Sn+2.33+ site, Sn+2.33+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.65–3.37 Å. In the fifth Sn+2.33+ site, Sn+2.33+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Sn–Se bond distances ranging from 2.70–3.41 Å. In the sixth Sn+2.33+ site, Sn+2.33+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with three BaSe7 pentagonal bipyramids and an edgeedge with one BaSe7 pentagonal bipyramid. There are a spread of Sn–Se bond distances ranging from 2.55–2.61 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three Ba2+ and four Sn+2.33+ atoms. In the second Se2- site, Se2- is bonded to four Ba2+ and one Sn+2.33+ atom to form distorted SeBa4Sn trigonal bipyramids that share a cornercorner with one SeBa2Sn4 octahedra, corners with four SeBa4Sn square pyramids, an edgeedge with one SeBa4Sn2 octahedra, an edgeedge with one SeBa4Sn square pyramid, and edges with two equivalent SeBa4Sn trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. In the third Se2- site, Se2- is bonded to four Ba2+ and one Sn+2.33+ atom to form SeBa4Sn trigonal bipyramids that share corners with three SeBa4Sn2 octahedra, corners with two equivalent SeBa4Sn square pyramids, edges with two SeBa4Sn square pyramids, and edges with two equivalent SeBa4Sn trigonal bipyramids. The corner-sharing octahedra tilt angles range from 19–63°. In the fourth Se2- site, Se2- is bonded to two Ba2+ and four Sn+2.33+ atoms to form distorted SeBa2Sn4 octahedra that share corners with two equivalent SeBa2Sn4 octahedra, corners with two equivalent SeBa4Sn square pyramids, corners with two SeBa4Sn trigonal bipyramids, edges with two equivalent SeBa4Sn2 octahedra, and edges with four SeBa4Sn square pyramids. The corner-sharing octahedral tilt angles are 11°. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Sn+2.33+ atom to form SeBa4Sn square pyramids that share corners with four SeBa4Sn square pyramids, corners with two equivalent SeBa4Sn trigonal bipyramids, edges with two SeBa4Sn2 octahedra, edges with three SeBa4Sn square pyramids, and an edgeedge with one SeBa4Sn trigonal bipyramid. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Sn+2.33+ atom to form distorted SeBa4Sn square pyramids that share corners with two equivalent SeBa4Sn2 octahedra, corners with two equivalent SeBa4Sn square pyramids, corners with two equivalent SeBa4Sn trigonal bipyramids, an edgeedge with one SeBa2Sn4 octahedra, edges with four SeBa4Sn square pyramids, and an edgeedge with one SeBa4Sn trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–30°. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sn+2.33+ atom. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Ba2+ and two Sn+2.33+ atoms. In the ninth Se2- site, Se2- is bonded to four Ba2+ and two Sn+2.33+ atoms to form distorted SeBa4Sn2 octahedra that share corners with five SeBa4Sn square pyramids, corners with two equivalent SeBa4Sn trigonal bipyramids, edges with two equivalent SeBa2Sn4 octahedra, edges with three SeBa4Sn square pyramids, an edgeedge with one SeBa4Sn trigonal bipyramid, and a faceface with one SeBa4Sn square pyramid. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and three Sn+2.33+ atoms. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Ba2+ and two Sn+2.33+ atoms. In the twelfth Se2- site, Se2- is bonded to four Ba2+ and one Sn+2.33+ atom to form distorted SeBa4Sn square pyramids that share a cornercorner with one SeBa4Sn2 octahedra, corners with four SeBa4Sn square pyramids, corners with two equivalent SeBa4Sn trigonal bipyramids, edges with four SeBa4Sn2 octahedra, edges with two SeBa4Sn square pyramids, and an edgeedge with one SeBa4Sn trigonal bipyramid. The corner-sharing octahedral tilt angles are 2°. In the thirteenth Se2- site, Se2- is bonded to four Ba2+ and one Sn+2.33+ atom to form distorted SeBa4Sn square pyramids that share corners with four SeBa4Sn2 octahedra, corners with six SeBa4Sn square pyramids, edges with five SeBa4Sn square pyramids, and a faceface with one SeBa4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 43–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La9Al5Se21 by Materials Project

La9Al5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.01–3.66 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.01–3.36 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.61 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.67 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.00–3.36 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of La–Se bond distances ranging from 3.03–3.62 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.36–2.41 Å. In the third Al3+ site, Al3+ is bonded to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.56 Å) and three longer (2.71 Å) Al–Se bond lengths. In the fourth Al3+ site, Al3+ is bonded to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.79 Å) Al–Se bond lengths. In the fifth Al3+ site, Al3+ is bonded to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.79 Å) Al–Se bond lengths. In the sixth Al3+ site, Al3+ is bonded to six Se2- atoms to form face-sharing AlSe6 octahedra. There are three shorter (2.57 Å) and three longer (2.70 Å) Al–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three La3+ and one Al3+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Al3+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Al3+ atom. In the tenth Se2- site, Se2- is bonded in a 6-coordinate geometry to four La3+ and two Al3+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ and one Al3+ atom. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and two Al3+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ and one Al3+ atom. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four La3+ and one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd9Ga5Se21 by Materials Project

Nd9Ga5Se21 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.18 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.32 Å. In the third Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.95–3.61 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.96–3.17 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Nd–Se bond distances ranging from 2.97–3.32 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Nd–Se bond distances ranging from 3.00–3.31 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.38–2.44 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of Ga–Se bond distances ranging from 2.38–2.44 Å. In the third Ga3+ site, Ga3+ is bonded to six Se2- atoms to form face-sharing GaSe6 octahedra. There are three shorter (2.60 Å) and three longer (2.77 Å) Ga–Se bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form distorted face-sharing GaSe6 octahedra. There are three shorter (2.52 Å) and three longer (2.91 Å) Ga–Se bond lengths. In the fifth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form distorted face-sharing GaSe6 octahedra. There are three shorter (2.51 Å) and three longer (2.93 Å) Ga–Se bond lengths. In the sixth Ga3+ site, Ga3+ is bonded to six Se2- atoms to form face-sharing GaSe6 octahedra. There are three shorter (2.61 Å) and three longer (2.76 Å) Ga–Se bond lengths. There are fourteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ga3+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Nd3+ and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Nd3+ and one Ga3+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Nd3+ and one Ga3+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Nd3+ and one Ga3+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three Nd3+ and one Ga3+ atom. In the fourteenth Se2- site, Se2- is bonded in a tetrahedral geometry to three Nd3+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sb9PbSe15 by Materials Project

K2PbSb9Se15 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of K–Se bond distances ranging from 3.29–3.98 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.20–3.86 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.73 Å. There are nine inequivalent Sb+2.89+ sites. In the first Sb+2.89+ site, Sb+2.89+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share a cornercorner with one SbSe6 octahedra, edges with two equivalent SbSe6 octahedra, and edges with four SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sb–Se bond distances ranging from 2.66–2.94 Å. In the second Sb+2.89+ site, Sb+2.89+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.53–3.36 Å. In the third Sb+2.89+ site, Sb+2.89+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with six SbSe6 octahedra, edges with four SbSe6 octahedra, and edges with two equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–83°. There are a spread of Sb–Se bond distances ranging from 2.69–3.09 Å. In the fourth Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with three SbSe6 octahedra, edges with seven SbSe6 octahedra, and edges with two equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Sb–Se bond distances ranging from 2.83–3.11 Å. In the fifth Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share corners with three SbSe5 square pyramids, edges with four equivalent SbSe6 octahedra, and edges with five SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.67–3.37 Å. In the sixth Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form distorted SbSe6 square pyramids that share corners with two equivalent SbSe6 octahedra, edges with three equivalent SbSe6 octahedra, and edges with four SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sb–Se bond distances ranging from 2.69–3.40 Å. In the seventh Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing SbSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Sb–Se bond distances ranging from 2.77–3.15 Å. In the eighth Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share a cornercorner with one SbSe6 octahedra, corners with four equivalent SbSe5 square pyramids, edges with four SbSe6 octahedra, and an edgeedge with one SbSe5 square pyramid. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sb–Se bond distances ranging from 2.63–3.33 Å. In the ninth Sb+2.89+ site, Sb+2.89+ is bonded to six Se2- atoms to form SbSe6 octahedra that share a cornercorner with one SbSe6 octahedra, corners with two equivalent SbSe5 square pyramids, edges with eight SbSe6 octahedra, and an edgeedge with one SbSe5 square pyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sb–Se bond distances ranging from 2.86–2.99 Å. There are fifteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent K1+ and three Sb+2.89+ atoms to form distorted SeK2Sb3 trigonal bipyramids that share corners with three SeSb6 octahedra, corners with four SeK4Sb square pyramids, edges with three SeSb6 octahedra, edges with two SeK4Sb square pyramids, and edges with two equivalent SeK2Sb3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–8°. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to one K1+ and five Sb+2.89+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Sb+2.89+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Sb+2.89+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Pb2+, and one Sb+2.89+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Sb+2.89+ atoms. In the seventh Se2- site, Se2- is bonded to four K1+ and one Sb+2.89+ atom to form SeK4Sb square pyramids that share corners with two equivalent SeK2Sb3 square pyramids, corners with two equivalent SeK2Sb3 trigonal bipyramids, corners with two equivalent SeKSb2Pb trigonal pyramids, edges with three SeK4Sb square pyramids, and an edgeedge with one SeK2Sb3 trigonal bipyramid. In the eighth Se2- site, Se2- is bonded to six Sb+2.89+ atoms to form SeSb6 octahedra that share a cornercorner with one SeK2Sb3 trigonal bipyramid, edges with six SeSb6 octahedra, and edges with two equivalent SeK2Sb3 trigonal bipyramids. In the ninth Se2- site, Se2- is bonded to six Sb+2.89+ atoms to form distorted SeSb6 octahedra that share a cornercorner with one SeK2Sb3 square pyramid, corners with two equivalent SeKSb2Pb trigonal pyramids, edges with four equivalent SeSb6 octahedra, edges with two equivalent SeK2Sb3 square pyramids, and an edgeedge with one SeKSb2Pb trigonal pyramid. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Sb+2.89+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Pb2+ and four Sb+2.89+ atoms. In the twelfth Se2- site, Se2- is bonded to two equivalent K1+ and three Sb+2.89+ atoms to form distorted SeK2Sb3 square pyramids that share a cornercorner with one SeSb6 octahedra, corners with two equivalent SeK4Sb square pyramids, corners with two equivalent SeK2Sb3 trigonal bipyramids, edges with two equivalent SeSb6 octahedra, edges with three SeK4Sb square pyramids, and an edgeedge with one SeK2Sb3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to two K1+ and three Sb+2.89+ atoms. In the fourteenth Se2- site, Se2- is bonded to six Sb+2.89+ atoms to form distorted SeSb6 octahedra that share corners with two equivalent SeK2Sb3 trigonal bipyramids, edges with four SeSb6 octahedra, and an edgeedge with one SeK2Sb3 trigonal bipyramid. In the fifteenth Se2- site, Se2- is bonded to one K1+, one Pb2+, and two equivalent Sb+2.89+ atoms to form distorted SeKSb2Pb trigonal pyramids that share corners with two equivalent SeSb6 octahedra, corners with two equivalent SeK4Sb square pyramids, corners with two equivalent SeKSb2Pb trigonal pyramids, and an edgeedge with one SeSb6 octahedra. The corner-sharing octahedral tilt angles are 6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2(SeS)3 by Materials Project

ZrSSe2ZrSeS2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one ZrSeS2 ribbon oriented in the (0, 1, 0) direction and one ZrSSe2 sheet oriented in the (0, 0, 1) direction. In the ZrSeS2 ribbon, Zr3+ is bonded in a 6-coordinate geometry to two equivalent Se and four S2- atoms. Both Zr–Se bond lengths are 2.76 Å. There are two shorter (2.63 Å) and two longer (2.64 Å) Zr–S bond lengths. Se is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and one S2- atom. In the ZrSSe2 sheet, Zr3+ is bonded in a 2-coordinate geometry to four Se and two equivalent S2- atoms. All Zr–Se bond lengths are 2.76 Å. Both Zr–S bond lengths are 2.63 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 4-coordinate geometry to two equivalent Zr3+ and two equivalent S2- atoms. There are one shorter (2.23 Å) and one longer (3.20 Å) Se–S bond lengths. In the second Se site, Se is bonded in a distorted L-shaped geometry to two equivalent Zr3+ atoms. S2- is bonded in a 2-coordinate geometry to two equivalent Zr3+ and two equivalent Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Make Selenium Reactive Again: Activating Elemental Selenium for Synthesis of Metal Selenides Ranging from Nanocrystals to Large Single Crystals

The inertness of elemental selenium is a significant obstacle in the synthesis of selenium-containing materials at low reaction temperatures. Over the years, several recipes have been developed to overcome this hurdle; however, most of the methods are associated with the use of highly toxic, expensive, and environmentally harmful reagents. As such, there is an increasing demand for the design of cheap, stable, and nontoxic reactive selenium precursors usable in the low-temperature synthesis of transition metal selenides with vast applications in nanotechnology, thermoelectrics, and superconductors. Herein, a novel synthetic route has been developed for activating elemental selenium by using a solvothermal approach. By comprehensive 77 Se NMR, Raman, and infrared spectroscopies and gas chromatography–mass spectrometry, we show that the activated Se solution contained HSe – , [Se–Se] 2– , and Se 2– ions, as well as dialkyl selenide (R 2 Se) and dialkyl diselenide (R–Se–Se–R) species in dynamic equilibrium. This also corresponded to the first observation of naked Se 2 2– in solution. The versatility of the developed Se precursor was demonstrated by the successful synthesis of (i) the polycrystalline room-temperature modification of the β-Ag 2 Se thermoelectric material; (ii) large single crystals of superconducting β-FeSe; (iii) CdSe nanocrystals with different particle sizes (3–10 nm); (iv) nanosheets of PtSe 2 ; and (v) mono- and dibenzyl selenides and diselenides at room temperature. In conclusion, The simplicity and diversity of the developed Se activation method holds promise for applied and fundamental research.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗