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DOE OSTI2020

Materials Data on Cs5As(PSe3)4 by Materials Project

Cs5As(PSe3)4 crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent Se2- atoms. There are four shorter (3.82 Å) and four longer (3.92 Å) Cs–Se bond lengths. In the second Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.94–4.17 Å. In the third Cs1+ site, Cs1+ is bonded in a distorted q6 geometry to ten Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.73–3.97 Å. As1- is bonded in an octahedral geometry to six Se2- atoms. There are two shorter (2.74 Å) and four longer (2.78 Å) As–Se bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.15 Å) and two longer (2.24 Å) P–Se bond lengths. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.19 Å) and one longer (2.24 Å) P–Se bond lengths. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Cs1+, one As1-, and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted single-bond geometry to five Cs1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Cs1+, one As1-, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2MgSe4 by Materials Project

MgLu2Se4 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 LuSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four LuSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four LuSe6 octahedra, and edges with three LuSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–54°. There are a spread of Mg–Se bond distances ranging from 2.67–2.88 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one LuSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four LuSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four LuSe6 octahedra, and edges with three LuSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–55°. There are a spread of Mg–Se bond distances ranging from 2.71–2.81 Å. There are four inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent LuSe6 octahedra, corners with four LuSe7 pentagonal bipyramids, an edgeedge with one LuSe6 octahedra, edges with four MgSe6 octahedra, and edges with three LuSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–55°. There are a spread of Lu–Se bond distances ranging from 2.77–2.84 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent LuSe6 octahedra, corners with four LuSe7 pentagonal bipyramids, an edgeedge with one LuSe6 octahedra, edges with four MgSe6 octahedra, and edges with three LuSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 14–54°. There are a spread of Lu–Se bond distances ranging from 2.76–2.86 Å. In the third Lu3+ site, Lu3+ is bonded to seven Se2- atoms to form distorted LuSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four LuSe6 octahedra, edges with three MgSe6 octahedra, edges with three LuSe6 octahedra, and faces with two equivalent LuSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–67°. There are a spread of Lu–Se bond distances ranging from 2.80–3.07 Å. In the fourth Lu3+ site, Lu3+ is bonded to seven Se2- atoms to form distorted LuSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four LuSe6 octahedra, edges with three MgSe6 octahedra, edges with three LuSe6 octahedra, and faces with two equivalent LuSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 18–66°. There are a spread of Lu–Se bond distances ranging from 2.79–3.08 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three Lu3+ atoms to form distorted SeLu3Mg2 trigonal bipyramids that share corners with two equivalent SeLu3Mg2 square pyramids, corners with three equivalent SeLu3Mg tetrahedra, corners with two equivalent SeLu3Mg2 trigonal bipyramids, edges with five SeLu3Mg2 square pyramids, and edges with three SeLu3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three Lu3+ atoms to form distorted SeLu3Mg2 trigonal bipyramids that share corners with six SeLu3Mg2 square pyramids, corners with two equivalent SeLu3Mg tetrahedra, corners with two equivalent SeLu3Mg2 trigonal bipyramids, edges with three SeLu3Mg2 square pyramids, an edgeedge with one SeLu3Mg tetrahedra, and edges with three SeLu3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three Lu3+ atoms to form a mixture of distorted edge and corner-sharing SeLu3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Lu3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three Lu3+ atoms to form distorted SeLu3Mg2 square pyramids that share a cornercorner with one SeLu3Mg tetrahedra, corners with eight SeLu3Mg2 trigonal bipyramids, edges with four SeLu3Mg2 square pyramids, an edgeedge with one SeLu3Mg tetrahedra, and edges with two SeLu3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three Lu3+ atoms to form distorted SeLu3Mg2 square pyramids that share corners with two equivalent SeLu4Mg square pyramids, a cornercorner with one SeLu3Mg tetrahedra, corners with six SeLu3Mg2 trigonal bipyramids, edges with three SeLu3Mg2 square pyramids, an edgeedge with one SeLu3Mg tetrahedra, and edges with three SeLu3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four Lu3+ atoms to form distorted SeLu4Mg square pyramids that share corners with two equivalent SeLu3Mg2 square pyramids, corners with two equivalent SeLu3Mg tetrahedra, corners with two equivalent SeLu4Mg trigonal bipyramids, edges with three SeLu3Mg2 square pyramids, an edgeedge with one SeLu3Mg tetrahedra, and edges with five SeLu3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four Lu3+ atoms to form distorted SeLu4Mg trigonal bipyramids that share corners with eight SeLu3Mg2 square pyramids, corners with three equivalent SeLu3Mg tetrahedra, edges with two SeLu3Mg2 square pyramids, and edges with four SeLu3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Mg(SeO7)2 by Materials Project

Cs2Mg(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.70 Å. Mg is bonded in a distorted octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.18 Å. Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.72 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Mg atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Se atom. In the third O site, O is bonded in a distorted single-bond geometry to one Cs and one Se atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one Se atom. In the fifth O site, O is bonded in a single-bond geometry to three equivalent Cs and one Se atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and one Mg atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Cs and one Mg atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2Cr4(CuSe4)3 by Materials Project

Ti2Cr4(CuSe4)3 is Spinel-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with six CuSe4 tetrahedra, an edgeedge with one TiSe6 octahedra, and edges with five CrSe6 octahedra. There are a spread of Ti–Se bond distances ranging from 2.55–2.58 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two equivalent TiSe6 octahedra, and edges with four CrSe6 octahedra. There are four shorter (2.53 Å) and two longer (2.54 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with three equivalent TiSe6 octahedra, and edges with three CrSe6 octahedra. There are one shorter (2.53 Å) and five longer (2.54 Å) Cr–Se bond lengths. In the third Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with six CuSe4 tetrahedra, edges with two equivalent TiSe6 octahedra, and edges with four CrSe6 octahedra. There are two shorter (2.53 Å) and four longer (2.54 Å) Cr–Se bond lengths. There are two inequivalent Cu+1.33+ sites. In the first Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent TiSe6 octahedra and corners with eight CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are two shorter (2.38 Å) and two longer (2.39 Å) Cu–Se bond lengths. In the second Cu+1.33+ site, Cu+1.33+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent TiSe6 octahedra and corners with eight CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are two shorter (2.37 Å) and two longer (2.40 Å) Cu–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ti4+, one Cr3+, and one Cu+1.33+ atom. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Ti4+, two Cr3+, and one Cu+1.33+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Ti4+, two Cr3+, and one Cu+1.33+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+, two equivalent Cr3+, and one Cu+1.33+ atom. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+, two Cr3+, and one Cu+1.33+ atom. In the sixth Se2- site, Se2- is bonded to three Cr3+ and one Cu+1.33+ atom to form distorted corner-sharing SeCr3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2ZnGe3Se8 by Materials Project

Cs2ZnGe3Se8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.10 Å. Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with four GeSe4 tetrahedra. There are a spread of Zn–Se bond distances ranging from 2.49–2.53 Å. There are three 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 ZnSe4 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 2.32–2.43 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one ZnSe4 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 2.33–2.43 Å. In the third Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with two equivalent ZnSe4 tetrahedra and corners with two GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.35–2.45 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, one Zn2+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Cs1+, one Zn2+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Ge4+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three equivalent Cs1+ and two Ge4+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Ge4+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to two Cs1+ and two Ge4+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to two Cs1+, one Zn2+, and one Ge4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted water-like geometry to three Cs1+, one Zn2+, and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnSeO5 by Materials Project

(ZnSeO4)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules and one ZnSeO4 framework. In the ZnSeO4 framework, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with four equivalent SeO4 tetrahedra and an edgeedge with one ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.07 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Se–O bond distances ranging from 1.63–1.75 Å. There are four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zn and one Se atom. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Zn and one Se atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Zn and one Se atom. In the fourth O site, O is bonded in a single-bond geometry to one Se atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2MgSe4 by Materials Project

MgTb2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgTb2Se4 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 TbSe6 octahedra, and corners with six TbSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mg–Se bond distances ranging from 2.57–2.61 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five TbSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent TbSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.81–2.86 Å. There are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to four Se2- atoms to form TbSe4 tetrahedra that share a cornercorner with one TbSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four TbSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Tb–Se bond distances ranging from 2.71–2.75 Å. In the second Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four TbSe4 tetrahedra, edges with two equivalent TbSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of Tb–Se bond distances ranging from 2.88–2.96 Å. In the third Tb3+ site, Tb3+ is bonded to four Se2- atoms to form TbSe4 tetrahedra that share a cornercorner with one TbSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four TbSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Tb–Se bond distances ranging from 2.71–2.75 Å. In the fourth Tb3+ site, Tb3+ is bonded to four Se2- atoms to form TbSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent TbSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four TbSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Tb–Se bond distances ranging from 2.72–2.74 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mg2+ and two Tb3+ atoms to form distorted SeTb2Mg2 tetrahedra that share corners with seven SeTb3Mg tetrahedra and edges with two SeTb2Mg2 tetrahedra. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Tb3+ atoms. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tb3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Tb3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tb3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Tb3+ atoms. In the seventh Se2- site, Se2- is bonded to one Mg2+ and three Tb3+ atoms to form distorted SeTb3Mg tetrahedra that share corners with six SeTb2Mg2 tetrahedra and edges with two SeTb3Mg tetrahedra. In the eighth Se2- site, Se2- is bonded to two equivalent Mg2+ and two Tb3+ atoms to form distorted SeTb2Mg2 tetrahedra that share corners with five SeTb2Mg2 tetrahedra and edges with three SeTb3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeIn3(CuSe2)4 by Materials Project

CeIn3(CuSe2)4 is Stannite-like structured and crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Ce3+ is bonded to four equivalent Se2- atoms to form CeSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All Ce–Se bond lengths are 2.84 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with two equivalent CeSe4 tetrahedra, corners with four CuSe4 tetrahedra, and corners with six InSe4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.47 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CuSe4 tetrahedra and corners with eight InSe4 tetrahedra. All Cu–Se bond lengths are 2.44 Å. In the third Cu1+ site, Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent CeSe4 tetrahedra, corners with four equivalent CuSe4 tetrahedra, and corners with four equivalent InSe4 tetrahedra. All Cu–Se bond lengths are 2.45 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with two equivalent CeSe4 tetrahedra, corners with two equivalent InSe4 tetrahedra, and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.66 Å. In the second In3+ site, In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share corners with four equivalent InSe4 tetrahedra and corners with eight CuSe4 tetrahedra. All In–Se bond lengths are 2.68 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Ce3+, two Cu1+, and one In3+ atom to form corner-sharing SeCeInCu2 tetrahedra. In the second Se2- site, Se2- is bonded to two Cu1+ and two In3+ atoms to form corner-sharing SeIn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa(SbSe3)2 by Materials Project

BaLaSb2Se6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.85 Å. La2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.36 Å. There are two inequivalent Sb4+ sites. In the first Sb4+ site, Sb4+ is bonded to five Se2- atoms to form distorted SbSe5 square pyramids that share corners with four equivalent SbSe6 octahedra, an edgeedge with one SbSe6 octahedra, and edges with two equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 11–91°. There are a spread of Sb–Se bond distances ranging from 2.65–3.30 Å. In the second Sb4+ site, Sb4+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share corners with four equivalent SbSe5 square pyramids, edges with two equivalent SbSe6 octahedra, and an edgeedge with one SbSe5 square pyramid. There are a spread of Sb–Se bond distances ranging from 2.67–3.33 Å. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Ba2+, two equivalent La2+, and one Sb4+ atom to form distorted edge-sharing SeBa2La2Sb square pyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, one La2+, and two equivalent Sb4+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ba2+, three equivalent La2+, and one Se2- atom. The Se–Se bond length is 2.50 Å. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Ba2+, one La2+, and three Sb4+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, two equivalent La2+, and one Sb4+ atom. In the sixth Se2- site, Se2- is bonded to one Ba2+ and four Sb4+ atoms to form distorted edge-sharing SeBaSb4 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Se4Br3 by Materials Project

Re3Se4Br3 is Copper structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re3Se4Br3 clusters. In one of the Re3Se4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.63 Å. The Re–Br bond length is 2.55 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.57 Å. The Re–Br bond length is 2.54 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.56 Å. The Re–Br bond length is 2.51 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In one of the Re3Se4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.53 Å. The Re–Br bond length is 2.53 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.55–2.59 Å. The Re–Br bond length is 2.55 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.59 Å. The Re–Br bond length is 2.54 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 10-coordinate geometry to three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2MgSe4 by Materials Project

MgY2Se4 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 YSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four YSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four YSe6 octahedra, and edges with three YSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. 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 YSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four YSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four YSe6 octahedra, and edges with three YSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Mg–Se bond distances ranging from 2.70–2.86 Å. There are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent YSe6 octahedra, corners with four YSe7 pentagonal bipyramids, an edgeedge with one YSe6 octahedra, edges with four MgSe6 octahedra, and edges with three YSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Y–Se bond distances ranging from 2.81–2.88 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent YSe6 octahedra, corners with four YSe7 pentagonal bipyramids, an edgeedge with one YSe6 octahedra, edges with four MgSe6 octahedra, and edges with three YSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Y–Se bond distances ranging from 2.81–2.92 Å. In the third Y3+ site, Y3+ is bonded to seven Se2- atoms to form distorted YSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four YSe6 octahedra, edges with three MgSe6 octahedra, edges with three YSe6 octahedra, and faces with two equivalent YSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 15–68°. There are a spread of Y–Se bond distances ranging from 2.86–3.12 Å. In the fourth Y3+ site, Y3+ is bonded to seven Se2- atoms to form distorted YSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four YSe6 octahedra, edges with three MgSe6 octahedra, edges with three YSe6 octahedra, and faces with two equivalent YSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–68°. There are a spread of Y–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 Y3+ atoms to form distorted SeY3Mg2 trigonal bipyramids that share corners with two equivalent SeY3Mg2 square pyramids, corners with three equivalent SeY3Mg tetrahedra, corners with two equivalent SeY3Mg2 trigonal bipyramids, edges with five SeY3Mg2 square pyramids, and edges with three SeY3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three Y3+ atoms to form distorted SeY3Mg2 trigonal bipyramids that share corners with six SeY3Mg2 square pyramids, corners with two equivalent SeY3Mg tetrahedra, corners with two equivalent SeY3Mg2 trigonal bipyramids, edges with three SeY3Mg2 square pyramids, an edgeedge with one SeY3Mg tetrahedra, and edges with three SeY3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing SeY3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Y3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three Y3+ atoms to form distorted SeY3Mg2 square pyramids that share a cornercorner with one SeY3Mg tetrahedra, corners with eight SeY3Mg2 trigonal bipyramids, edges with four SeY3Mg2 square pyramids, an edgeedge with one SeY3Mg tetrahedra, and edges with two SeY3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three Y3+ atoms to form SeY3Mg2 square pyramids that share corners with two equivalent SeY4Mg square pyramids, a cornercorner with one SeY3Mg tetrahedra, corners with six SeY3Mg2 trigonal bipyramids, edges with three SeY3Mg2 square pyramids, an edgeedge with one SeY3Mg tetrahedra, and edges with three SeY3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four Y3+ atoms to form distorted SeY4Mg square pyramids that share corners with two equivalent SeY3Mg2 square pyramids, corners with two equivalent SeY3Mg tetrahedra, corners with two equivalent SeY4Mg trigonal bipyramids, edges with three SeY3Mg2 square pyramids, an edgeedge with one SeY3Mg tetrahedra, and edges with five SeY3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four Y3+ atoms to form distorted SeY4Mg trigonal bipyramids that share corners with eight SeY3Mg2 square pyramids, corners with three equivalent SeY3Mg tetrahedra, edges with two SeY3Mg2 square pyramids, and edges with four SeY3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KUSeO8 by Materials Project

KUSeO8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.68–3.33 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent UO7 pentagonal bipyramids and corners with two equivalent SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.83–2.38 Å. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent U atoms. In the second O site, O is bonded in a bent 150 degrees geometry to one U and one Se atom. In the third O site, O is bonded in a single-bond geometry to one U atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one U, and one Se atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one U atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one Se atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Se atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(InSe2)2 by Materials Project

Mg(InSe2)2 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 InSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two InSe5 square pyramids, an edgeedge with one MgSe6 octahedra, edges with four InSe6 octahedra, and edges with two InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Mg–Se bond distances ranging from 2.64–2.98 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one InSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent InSe5 square pyramids, an edgeedge with one MgSe6 octahedra, edges with four InSe6 octahedra, and edges with three InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–59°. There are a spread of Mg–Se bond distances ranging from 2.65–3.08 Å. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Se2- atoms to form distorted InSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent InSe6 octahedra, corners with two InSe5 square pyramids, an edgeedge with one InSe6 octahedra, edges with four MgSe6 octahedra, and edges with two InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–59°. There are a spread of In–Se bond distances ranging from 2.62–3.18 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent InSe6 octahedra, corners with two equivalent InSe5 square pyramids, an edgeedge with one InSe6 octahedra, edges with four MgSe6 octahedra, and edges with three InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of In–Se bond distances ranging from 2.68–3.13 Å. In the third In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 square pyramids that share a cornercorner with one InSe6 octahedra, corners with three MgSe6 octahedra, edges with two MgSe6 octahedra, edges with three InSe6 octahedra, and edges with two equivalent InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–52°. There are a spread of In–Se bond distances ranging from 2.66–2.80 Å. In the fourth In3+ site, In3+ is bonded to five Se2- atoms to form InSe5 square pyramids that share a cornercorner with one MgSe6 octahedra, corners with three InSe6 octahedra, edges with two InSe6 octahedra, edges with three MgSe6 octahedra, and edges with two equivalent InSe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–58°. There are a spread of In–Se bond distances ranging from 2.72–2.84 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2In3 square pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Mg2+ and one In3+ atom. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three In3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing SeMg2In3 square pyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three In3+ atoms to form SeMg2In3 square pyramids that share corners with two equivalent SeMgIn4 square pyramids and edges with five SeMg2In3 square pyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four In3+ atoms to form a mixture of edge and corner-sharing SeMgIn4 square pyramids. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2MgSe4 by Materials Project

MgEr2Se4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one MgEr2Se4 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 ErSe6 octahedra, and corners with six ErSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Mg–Se bond distances ranging from 2.57–2.61 Å. In the second Mg2+ site, Mg2+ is bonded to six Se2- atoms to form MgSe6 octahedra that share a cornercorner with one MgSe4 tetrahedra, corners with five ErSe4 tetrahedra, edges with two equivalent MgSe6 octahedra, and edges with four equivalent ErSe6 octahedra. There are a spread of Mg–Se bond distances ranging from 2.80–2.85 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to four Se2- atoms to form ErSe4 tetrahedra that share a cornercorner with one ErSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four ErSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Er–Se bond distances ranging from 2.68–2.72 Å. In the second Er3+ site, Er3+ is bonded to six Se2- atoms to form ErSe6 octahedra that share corners with two equivalent MgSe4 tetrahedra, corners with four ErSe4 tetrahedra, edges with two equivalent ErSe6 octahedra, and edges with four equivalent MgSe6 octahedra. There are a spread of Er–Se bond distances ranging from 2.85–2.92 Å. In the third Er3+ site, Er3+ is bonded to four Se2- atoms to form ErSe4 tetrahedra that share a cornercorner with one ErSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four ErSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Er–Se bond distances ranging from 2.68–2.72 Å. In the fourth Er3+ site, Er3+ is bonded to four Se2- atoms to form ErSe4 tetrahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent ErSe6 octahedra, corners with two equivalent MgSe4 tetrahedra, and corners with four ErSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Er–Se bond distances ranging from 2.69–2.72 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Mg2+ and two Er3+ atoms to form distorted SeEr2Mg2 tetrahedra that share corners with seven SeEr3Mg tetrahedra, corners with two equivalent SeEr2Mg2 trigonal pyramids, edges with two SeEr2Mg2 tetrahedra, and an edgeedge with one SeEr2Mg2 trigonal pyramid. In the second Se2- site, Se2- is bonded to two Mg2+ and two equivalent Er3+ atoms to form distorted SeEr2Mg2 trigonal pyramids that share corners with nine SeEr2Mg2 tetrahedra, edges with two SeEr3Mg tetrahedra, and an edgeedge with one SeEr2Mg2 trigonal pyramid. In the third Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Er3+ atoms. In the fourth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Er3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two Er3+ atoms. In the seventh Se2- site, Se2- is bonded to one Mg2+ and three Er3+ atoms to form distorted SeEr3Mg tetrahedra that share corners with six SeEr2Mg2 tetrahedra, corners with three equivalent SeEr2Mg2 trigonal pyramids, edges with two SeEr3Mg tetrahedra, and an edgeedge with one SeEr2Mg2 trigonal pyramid. In the eighth Se2- site, Se2- is bonded to two equivalent Mg2+ and two Er3+ atoms to form distorted SeEr2Mg2 tetrahedra that share corners with five SeEr2Mg2 tetrahedra, corners with four equivalent SeEr2Mg2 trigonal pyramids, and edges with three SeEr3Mg tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2MgSe4 by Materials Project

MgTm2Se4 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 TmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four TmSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four TmSe6 octahedra, and edges with three TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. 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 TmSe6 octahedra, corners with two equivalent MgSe6 octahedra, corners with four TmSe7 pentagonal bipyramids, an edgeedge with one MgSe6 octahedra, edges with four TmSe6 octahedra, and edges with three TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 13–54°. There are a spread of Mg–Se bond distances ranging from 2.69–2.86 Å. There are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent TmSe6 octahedra, corners with four TmSe7 pentagonal bipyramids, an edgeedge with one TmSe6 octahedra, edges with four MgSe6 octahedra, and edges with three TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Tm–Se bond distances ranging from 2.79–2.86 Å. In the second Tm3+ site, Tm3+ is bonded to six Se2- atoms to form TmSe6 octahedra that share a cornercorner with one MgSe6 octahedra, corners with two equivalent TmSe6 octahedra, corners with four TmSe7 pentagonal bipyramids, an edgeedge with one TmSe6 octahedra, edges with four MgSe6 octahedra, and edges with three TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–54°. There are a spread of Tm–Se bond distances ranging from 2.78–2.88 Å. In the third Tm3+ site, Tm3+ is bonded to seven Se2- atoms to form distorted TmSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four TmSe6 octahedra, edges with three MgSe6 octahedra, edges with three TmSe6 octahedra, and faces with two equivalent TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–68°. There are a spread of Tm–Se bond distances ranging from 2.83–3.13 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven Se2- atoms to form distorted TmSe7 pentagonal bipyramids that share corners with four MgSe6 octahedra, corners with four TmSe6 octahedra, edges with three MgSe6 octahedra, edges with three TmSe6 octahedra, and faces with two equivalent TmSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Tm–Se bond distances ranging from 2.82–3.15 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Mg2+ and three Tm3+ atoms to form distorted SeTm3Mg2 trigonal bipyramids that share corners with two equivalent SeTm3Mg2 square pyramids, corners with three equivalent SeTm3Mg tetrahedra, corners with two equivalent SeTm3Mg2 trigonal bipyramids, edges with five SeTm3Mg2 square pyramids, and edges with three SeTm3Mg2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two Mg2+ and three Tm3+ atoms to form distorted SeTm3Mg2 trigonal bipyramids that share corners with six SeTm3Mg2 square pyramids, corners with two equivalent SeTm3Mg tetrahedra, corners with two equivalent SeTm3Mg2 trigonal bipyramids, edges with three SeTm3Mg2 square pyramids, an edgeedge with one SeTm3Mg tetrahedra, and edges with three SeTm3Mg2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one Mg2+ and three Tm3+ atoms to form a mixture of distorted edge and corner-sharing SeTm3Mg tetrahedra. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Tm3+ atoms. In the fifth Se2- site, Se2- is bonded to two Mg2+ and three Tm3+ atoms to form distorted SeTm3Mg2 square pyramids that share a cornercorner with one SeTm3Mg tetrahedra, corners with eight SeTm3Mg2 trigonal bipyramids, edges with four SeTm3Mg2 square pyramids, an edgeedge with one SeTm3Mg tetrahedra, and edges with two SeTm3Mg2 trigonal bipyramids. In the sixth Se2- site, Se2- is bonded to two Mg2+ and three Tm3+ atoms to form distorted SeTm3Mg2 square pyramids that share corners with two equivalent SeTm4Mg square pyramids, a cornercorner with one SeTm3Mg tetrahedra, corners with six SeTm3Mg2 trigonal bipyramids, edges with three SeTm3Mg2 square pyramids, an edgeedge with one SeTm3Mg tetrahedra, and edges with three SeTm3Mg2 trigonal bipyramids. In the seventh Se2- site, Se2- is bonded to one Mg2+ and four Tm3+ atoms to form distorted SeTm4Mg square pyramids that share corners with two equivalent SeTm3Mg2 square pyramids, corners with two equivalent SeTm3Mg tetrahedra, corners with two equivalent SeTm4Mg trigonal bipyramids, edges with three SeTm3Mg2 square pyramids, an edgeedge with one SeTm3Mg tetrahedra, and edges with five SeTm3Mg2 trigonal bipyramids. In the eighth Se2- site, Se2- is bonded to one Mg2+ and four Tm3+ atoms to form distorted SeTm4Mg trigonal bipyramids that share corners with eight SeTm3Mg2 square pyramids, corners with three equivalent SeTm3Mg tetrahedra, edges with two SeTm3Mg2 square pyramids, and edges with four SeTm3Mg2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Te3(SeF4)3 by Materials Project

Sb2Te3(SeF4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. In the second Sb3+ site, Sb3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to three Se2- and one F1- atom. There are a spread of Te–Se bond distances ranging from 2.49–3.45 Å. The Te–F bond length is 3.02 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to two Se2- and one F1- atom. There are one shorter (2.54 Å) and one longer (2.63 Å) Te–Se bond lengths. The Te–F bond length is 2.85 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to two Se2- and two F1- atoms. There are one shorter (2.55 Å) and one longer (2.61 Å) Te–Se bond lengths. There are one shorter (2.77 Å) and one longer (2.99 Å) Te–F bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two Te4+ and two F1- atoms. There are one shorter (3.00 Å) and one longer (3.09 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Te4+ and three F1- atoms. There are a spread of Se–F bond distances ranging from 3.05–3.49 Å. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to two Te4+ and four F1- atoms. There are a spread of Se–F bond distances ranging from 3.21–3.35 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+, one Te4+, and one Se2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+, one Te4+, and one Se2- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Se2- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ and one Se2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and two Se2- atoms. In the eleventh F1- site, F1- is bonded in a distorted single-bond geometry to one Sb3+ and one Se2- atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb3+, one Te4+, and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi4Pb7Se13 by Materials Project

Pb7Bi4Se13 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with four equivalent BiSe6 octahedra, edges with six PbSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (3.09 Å) and two longer (3.16 Å) Pb–Se bond lengths. In the second Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with two equivalent PbSe6 octahedra, corners with two equivalent BiSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, edges with five equivalent PbSe6 octahedra, edges with five equivalent BiSe6 octahedra, and edges with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Pb–Se bond distances ranging from 2.94–3.37 Å. In the third Pb2+ site, Pb2+ is bonded to six Se2- atoms to form PbSe6 octahedra that share corners with four BiSe6 octahedra, corners with four equivalent PbSe7 pentagonal bipyramids, edges with three equivalent BiSe6 octahedra, edges with four PbSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–57°. There are a spread of Pb–Se bond distances ranging from 2.99–3.23 Å. In the fourth Pb2+ site, Pb2+ is bonded to seven Se2- atoms to form distorted PbSe7 pentagonal bipyramids that share corners with four BiSe6 octahedra, corners with five PbSe6 octahedra, edges with three PbSe6 octahedra, edges with three equivalent BiSe6 octahedra, and faces with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–69°. There are a spread of Pb–Se bond distances ranging from 2.97–3.39 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with five PbSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, edges with four equivalent BiSe6 octahedra, and edges with six PbSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Bi–Se bond distances ranging from 2.82–3.27 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share a cornercorner with one BiSe6 octahedra, corners with three PbSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, edges with two equivalent BiSe6 octahedra, edges with five equivalent PbSe6 octahedra, and edges with three equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Bi–Se bond distances ranging from 2.83–3.17 Å. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four equivalent Pb2+ and two equivalent Bi3+ atoms to form SeBi2Pb4 octahedra that share corners with four equivalent SeBi2Pb4 octahedra, corners with two equivalent SeBiPb3 tetrahedra, and edges with eight SeBi2Pb4 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Se2- site, Se2- is bonded to three Pb2+ and one Bi3+ atom to form distorted SeBiPb3 tetrahedra that share corners with two SeBi2Pb4 octahedra, corners with two equivalent SeBi2Pb3 square pyramids, corners with two equivalent SeBiPb3 tetrahedra, and edges with two equivalent SeBi2Pb4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the third Se2- site, Se2- is bonded to three Pb2+ and three equivalent Bi3+ atoms to form SeBi3Pb3 octahedra that share corners with two equivalent SeBi3Pb3 octahedra, corners with two equivalent SeBi2Pb3 square pyramids, a cornercorner with one SeBiPb3 tetrahedra, edges with five equivalent SeBi3Pb3 octahedra, and edges with five equivalent SeBi2Pb3 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth Se2- site, Se2- is bonded to three Pb2+ and two equivalent Bi3+ atoms to form SeBi2Pb3 square pyramids that share corners with two equivalent SeBi3Pb3 octahedra, a cornercorner with one SeBi2Pb3 square pyramid, corners with two equivalent SeBiPb3 tetrahedra, edges with five equivalent SeBi3Pb3 octahedra, and edges with two equivalent SeBi2Pb3 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth Se2- site, Se2- is bonded to four Pb2+ and two equivalent Bi3+ atoms to form SeBi2Pb4 octahedra that share corners with two equivalent SeBi2Pb4 octahedra, edges with seven SeBi2Pb4 octahedra, and edges with two equivalent SeBiPb3 tetrahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlSb5Se5Cl4 by Materials Project

AlSb5Se5Cl4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one AlSb5Se5Cl4 ribbon oriented in the (0, 1, 1) direction. Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.15–2.18 Å. There are five inequivalent Sb+2.20+ sites. In the first Sb+2.20+ site, Sb+2.20+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.59 Å) and one longer (2.63 Å) Sb–Se bond lengths. In the second Sb+2.20+ site, Sb+2.20+ is bonded in a distorted L-shaped geometry to two Se2- atoms. There are one shorter (2.62 Å) and one longer (2.73 Å) Sb–Se bond lengths. In the third Sb+2.20+ site, Sb+2.20+ is bonded in a 2-coordinate geometry to three Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.62–3.27 Å. In the fourth Sb+2.20+ site, Sb+2.20+ is bonded in an L-shaped geometry to two Se2- atoms. There are one shorter (2.58 Å) and one longer (2.68 Å) Sb–Se bond lengths. In the fifth Sb+2.20+ site, Sb+2.20+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Sb–Se bond distances ranging from 2.60–3.30 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to three Sb+2.20+ and one Cl1- atom. The Se–Cl bond length is 3.56 Å. In the second Se2- site, Se2- is bonded in a water-like geometry to two Sb+2.20+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to three Sb+2.20+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb+2.20+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two equivalent Sb+2.20+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ and one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗