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DOE OSTI2020

Materials Data on Cs2Bi8Se13 by Materials Project

Cs2Bi8Se13 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic P2_1/m 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 3.63–4.11 Å. In the second Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.68–3.95 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Bi–Se bond distances ranging from 2.92–3.07 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Bi–Se bond distances ranging from 2.79–3.22 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Bi–Se bond distances ranging from 2.80–3.27 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Bi–Se bond distances ranging from 2.79–3.13 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Bi–Se bond distances ranging from 2.84–3.19 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Bi–Se bond distances ranging from 2.79–3.29 Å. In the seventh Bi3+ site, Bi3+ is bonded to five Se2- atoms to form BiSe5 square pyramids that share corners with two equivalent BiSe6 octahedra and edges with four equivalent BiSe5 square pyramids. The corner-sharing octahedral tilt angles are 67°. There are a spread of Bi–Se bond distances ranging from 2.73–2.99 Å. In the eighth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with three BiSe6 octahedra, corners with two equivalent BiSe5 square pyramids, and edges with five BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of Bi–Se bond distances ranging from 2.75–3.29 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one Cs1+ and four Bi3+ atoms to form distorted SeCsBi4 trigonal bipyramids that share corners with five SeCs2Bi4 octahedra, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with three SeBi6 octahedra, and edges with two equivalent SeBi5 square pyramids. The corner-sharing octahedra tilt angles range from 7–31°. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third Se2- site, Se2- is bonded to two equivalent Cs1+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SeCs2Bi3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to two equivalent Cs1+ and four Bi3+ atoms to form distorted SeCs2Bi4 octahedra that share corners with two equivalent SeBi6 octahedra, corners with four SeCsBi4 trigonal bipyramids, and edges with seven SeBi6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Bi3+ atoms. In the sixth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with six SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with three SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 9°. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Bi3+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Bi3+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Bi3+ atoms. In the tenth Se2- site, Se2- is bonded to six Bi3+ atoms to form SeBi6 octahedra that share corners with three SeBi6 octahedra, a cornercorner with one SeBi5 square pyramid, edges with nine SeBi6 octahedra, and edges with two equivalent SeCsBi4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–9°. In the eleventh Se2- site, Se2- is bonded to five Bi3+ atoms to form SeBi5 square pyramids that share a cornercorner with one SeBi6 octahedra, corners with two equivalent SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and edges with three SeCsBi4 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Cs1+ and two equivalent Bi3+ atoms. In the thirteenth Se2- site, Se2- is bonded to one Cs1+ and four Bi3+ atoms to form distorted SeCsBi4 trigonal bipyramids that share a cornercorner with one SeCs2Bi4 octahedra, corners with two equivalent SeBi5 square pyramids, corners with three SeCsBi4 trigonal bipyramids, edges with two equivalent SeBi6 octahedra, an edgeedge with one SeBi5 square pyramid, and edges with two equivalent SeCs2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USe2 by Materials Project

USe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.13 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.13 Å. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.12 Å. In the fourth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–3.12 Å. In the fifth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–2.95 Å. In the sixth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.12 Å. In the seventh U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.12 Å. In the eighth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.12 Å. In the ninth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.12 Å. In the tenth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–2.95 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the fifth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the sixth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the seventh Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the eighth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the ninth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing SeU4 tetrahedra. In the tenth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing SeU4 tetrahedra. In the eleventh Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the twelfth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the thirteenth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the fifteenth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing SeU4 tetrahedra. In the sixteenth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing SeU4 tetrahedra. In the seventeenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four U4+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four U4+ atoms. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2(PSe3)3 by Materials Project

In2(PSe3)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one In2(PSe3)3 sheet oriented in the (1, 0, 1) direction. there are four inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.95 Å. In the second In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.77–2.99 Å. In the third In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.73–2.93 Å. In the fourth In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.73–2.93 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.24 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. In the third 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 (2.25 Å) P–Se bond lengths. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. In the sixth 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 (2.25 Å) P–Se bond lengths. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two In+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two In+1.50+ and one P5+ atom. In the fourteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the fifteenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the sixteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent In+1.50+ and one P5+ atom. In the seventeenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the eighteenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSe2 by Materials Project

ErSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Er3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Er–Se bond distances ranging from 2.95–3.04 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Er3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.86 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Er3+ atoms to form a mixture of distorted edge and corner-sharing SeEr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSe2 by Materials Project

GdSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Gd3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Gd–Se bond distances ranging from 3.00–3.09 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Gd3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.89 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Gd3+ atoms to form a mixture of distorted edge and corner-sharing SeGd5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DySe2 by Materials Project

DySe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Dy–Se bond distances ranging from 2.97–3.06 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.88 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Dy3+ atoms to form a mixture of distorted corner and edge-sharing SeDy5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSe2 by Materials Project

NdSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Nd–Se bond distances ranging from 3.06–3.15 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.95 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing SeNd5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSe2 by Materials Project

HoSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Ho–Se bond distances ranging from 2.96–3.05 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded to five equivalent Ho3+ atoms to form a mixture of distorted corner and edge-sharing SeHo5 trigonal bipyramids. In the second Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSe2 by Materials Project

SmSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Sm–Se bond distances ranging from 3.02–3.12 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.92 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Sm3+ atoms to form a mixture of distorted corner and edge-sharing SeSm5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PmSe2 by Materials Project

PmSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pm3+ is bonded in a 9-coordinate geometry to nine Se+1.50- atoms. There are a spread of Pm–Se bond distances ranging from 3.04–3.13 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 8-coordinate geometry to four equivalent Pm3+ and four equivalent Se+1.50- atoms. All Se–Se bond lengths are 2.93 Å. In the second Se+1.50- site, Se+1.50- is bonded to five equivalent Pm3+ atoms to form a mixture of distorted edge and corner-sharing SePm5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsGa5(HgSe3)4 by Materials Project

CsGa5(HgSe3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve Se2- atoms to form CsSe12 cuboctahedra that share corners with six HgSe4 tetrahedra, corners with six GaSe4 tetrahedra, edges with five HgSe4 tetrahedra, and edges with seven GaSe4 tetrahedra. There are a spread of Cs–Se bond distances ranging from 3.80–4.19 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with three HgSe4 tetrahedra, corners with five GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Hg–Se bond distances ranging from 2.68–2.77 Å. In the second Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with three HgSe4 tetrahedra, corners with five GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Hg–Se bond distances ranging from 2.70–2.72 Å. In the third Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with three HgSe4 tetrahedra, corners with five GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Hg–Se bond distances ranging from 2.68–2.72 Å. In the fourth Hg2+ site, Hg2+ is bonded to four Se2- atoms to form HgSe4 tetrahedra that share corners with three HgSe4 tetrahedra, corners with five GaSe4 tetrahedra, and edges with two equivalent CsSe12 cuboctahedra. There are a spread of Hg–Se bond distances ranging from 2.65–2.80 Å. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with four HgSe4 tetrahedra, corners with four GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.55 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with four HgSe4 tetrahedra, corners with four GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.40–2.51 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with two equivalent CsSe12 cuboctahedra, corners with four HgSe4 tetrahedra, corners with four GaSe4 tetrahedra, and an edgeedge with one CsSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.54 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four HgSe4 tetrahedra, corners with four GaSe4 tetrahedra, and edges with two equivalent CsSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.39–2.56 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form GaSe4 tetrahedra that share corners with four HgSe4 tetrahedra, corners with four GaSe4 tetrahedra, and edges with two equivalent CsSe12 cuboctahedra. There are a spread of Ga–Se bond distances ranging from 2.43–2.55 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, one Hg2+, and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Cs1+, one Hg2+, and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a trigonal non-coplanar geometry to one Cs1+ and three Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, one Hg2+, and two Ga3+ atoms. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, one Hg2+, and two Ga3+ atoms. In the tenth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom. In the eleventh Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom. In the twelfth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Cs1+, two Hg2+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga8Sb7Se8Cl29 by Materials Project

Ga8Sb7Se8Cl29 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Ga8Sb7Se8Cl29 ribbon oriented in the (1, 0, 0) direction. there are eight inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one SbSe3Cl2 square pyramid. There are a spread of Ga–Cl bond distances ranging from 2.17–2.24 Å. In the second Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one SbSe3Cl2 square pyramid. There are a spread of Ga–Cl bond distances ranging from 2.15–2.24 Å. In the third Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.33 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.15–2.36 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.36 Å. In the sixth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one SbSe3Cl2 square pyramid and a cornercorner with one GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.35 Å. In the seventh Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form GaCl4 tetrahedra that share a cornercorner with one SbSe3Cl2 square pyramid and a cornercorner with one GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.16–2.35 Å. In the eighth Ga3+ site, Ga3+ is bonded to four Cl1- atoms to form corner-sharing GaCl4 tetrahedra. There are a spread of Ga–Cl bond distances ranging from 2.17–2.34 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se2- atoms to form edge-sharing SbSe6 octahedra. There are a spread of Sb–Se bond distances ranging from 2.78–3.17 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three Se2- and two Cl1- atoms. There are a spread of Sb–Se bond distances ranging from 2.63–2.74 Å. There are one shorter (3.18 Å) and one longer (3.29 Å) Sb–Cl bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Se2- and three Cl1- atoms. There are a spread of Sb–Se bond distances ranging from 2.69–2.75 Å. There are a spread of Sb–Cl bond distances ranging from 3.16–3.31 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three Se2- and two Cl1- atoms. There are a spread of Sb–Se bond distances ranging from 2.64–2.73 Å. There are one shorter (3.15 Å) and one longer (3.25 Å) Sb–Cl bond lengths. In the fifth Sb3+ site, Sb3+ is bonded to three Se2- and two Cl1- atoms to form distorted SbSe3Cl2 square pyramids that share corners with two GaCl4 tetrahedra, an edgeedge with one SbSe6 octahedra, and an edgeedge with one SbSe3Cl2 square pyramid. There are a spread of Sb–Se bond distances ranging from 2.63–2.76 Å. There are one shorter (3.22 Å) and one longer (3.26 Å) Sb–Cl bond lengths. In the sixth Sb3+ site, Sb3+ is bonded to three Se2- and two Cl1- atoms to form distorted SbSe3Cl2 square pyramids that share corners with two GaCl4 tetrahedra, an edgeedge with one SbSe6 octahedra, and an edgeedge with one SbSe3Cl2 square pyramid. There are a spread of Sb–Se bond distances ranging from 2.71–2.74 Å. There are one shorter (3.06 Å) and one longer (3.11 Å) Sb–Cl bond lengths. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to three Se2- and two Cl1- atoms. There are a spread of Sb–Se bond distances ranging from 2.65–2.76 Å. There are one shorter (3.21 Å) and one longer (3.31 Å) Sb–Cl bond lengths. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sb3+ and three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 3.57–3.74 Å. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Se–Cl bond length is 3.43 Å. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the seventh Se2- site, Se2- is bonded in a 2-coordinate geometry to three Sb3+ and three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 3.49–3.70 Å. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are twenty-nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Se2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Se2- atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+ and one Sb3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+ and one Sb3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Se2- atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+ and one Sb3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Se2- atom. In the fifteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Se2- atoms. In the eighteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Ga3+ atoms. In the twentieth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the twenty-first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Se2- atom. In the twenty-second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the twenty-third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+ and one Sb3+ atom. In the twenty-sixth Cl1- site, Cl1- is bonded in a water-like geometry to two Ga3+ atoms. In the twenty-seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the twenty-eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom. In the twenty-ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Sm7Se12 by Materials Project

Cs3Sm7Se12 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.67–3.84 Å. In the second Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.58–3.86 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.54–3.98 Å. There are seven inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six Se2- atoms to form edge-sharing SmSe6 octahedra. There are a spread of Sm–Se bond distances ranging from 2.86–3.09 Å. In the second Sm3+ site, Sm3+ is bonded to six Se2- atoms to form edge-sharing SmSe6 octahedra. There are a spread of Sm–Se bond distances ranging from 2.89–3.06 Å. In the third Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Sm–Se bond distances ranging from 2.92–2.98 Å. In the fourth Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sm–Se bond distances ranging from 2.87–3.07 Å. In the fifth Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sm–Se bond distances ranging from 2.88–3.10 Å. In the sixth Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Sm–Se bond distances ranging from 2.87–3.04 Å. In the seventh Sm3+ site, Sm3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing SmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Sm–Se bond distances ranging from 2.87–3.04 Å. There are twelve inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Sm3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the fifth Se2- site, Se2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted SeCs2Sm3 square pyramids that share corners with four SeSm5 square pyramids, a cornercorner with one SeCsSm4 trigonal bipyramid, and edges with three SeSm5 square pyramids. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Cs1+ and three Sm3+ atoms. In the seventh Se2- site, Se2- is bonded to two equivalent Cs1+ and three Sm3+ atoms to form distorted SeCs2Sm3 square pyramids that share corners with two equivalent SeCsSm4 trigonal bipyramids, edges with four SeCs2Sm3 square pyramids, and an edgeedge with one SeCsSm4 trigonal bipyramid. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sm3+ atoms. In the ninth Se2- site, Se2- is bonded to five Sm3+ atoms to form SeSm5 square pyramids that share corners with two equivalent SeCs2Sm3 square pyramids, edges with four SeCs2Sm3 square pyramids, and edges with two equivalent SeCsSm4 trigonal bipyramids. In the tenth Se2- site, Se2- is bonded to five Sm3+ atoms to form SeSm5 square pyramids that share corners with two equivalent SeCs2Sm3 square pyramids and edges with three SeSm5 square pyramids. In the eleventh Se2- site, Se2- is bonded to one Cs1+ and four Sm3+ atoms to form distorted SeCsSm4 trigonal bipyramids that share corners with three SeCs2Sm3 square pyramids, corners with two equivalent SeCsSm4 trigonal bipyramids, and edges with three SeCs2Sm3 square pyramids. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Cs1+ and four Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3Tl2Cu5Se8 by Materials Project

Lu3Cu5Tl2Se8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three 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 LuSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four LuSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Lu–Se bond distances ranging from 2.80–2.86 Å. In the second Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share a cornercorner with one LuSe6 octahedra, corners with four equivalent CuSe4 tetrahedra, edges with four LuSe6 octahedra, and edges with five CuSe4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Lu–Se bond distances ranging from 2.76–2.87 Å. In the third Lu3+ site, Lu3+ is bonded to six Se2- atoms to form LuSe6 octahedra that share corners with two LuSe6 octahedra, edges with two equivalent LuSe6 octahedra, and edges with four CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Lu–Se bond distances ranging from 2.77–2.90 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and edges with four LuSe6 octahedra. There are three shorter (2.47 Å) and one longer (2.61 Å) Cu–Se bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four CuSe4 tetrahedra and edges with four LuSe6 octahedra. There are a spread of Cu–Se bond distances ranging from 2.48–2.58 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one Tl1+ and four Se2- atoms. The Cu–Tl bond length is 3.28 Å. There are a spread of Cu–Se bond distances ranging from 2.42–2.81 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent LuSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three LuSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are two shorter (2.47 Å) and two longer (2.52 Å) Cu–Se bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share corners with four equivalent LuSe6 octahedra, corners with four CuSe4 tetrahedra, edges with three LuSe6 octahedra, and an edgeedge with one CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–61°. There are a spread of Cu–Se bond distances ranging from 2.46–2.52 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to one Cu1+ and eight Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.28–3.76 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Tl–Se bond distances ranging from 3.21–3.43 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Lu3+, three Cu1+, and two equivalent Tl1+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to two Lu3+, two equivalent Cu1+, and two equivalent Tl1+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Lu3+, three Cu1+, and two equivalent Tl1+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to two equivalent Lu3+, two Cu1+, and three Tl1+ atoms. In the fifth Se2- site, Se2- is bonded in a 7-coordinate geometry to two Lu3+, three Cu1+, and two equivalent Tl1+ atoms. In the sixth Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent Lu3+, three Cu1+, and two equivalent Tl1+ atoms. In the seventh Se2- site, Se2- is bonded to three Lu3+, two equivalent Cu1+, and one Tl1+ atom to form distorted edge-sharing SeLu3TlCu2 octahedra. In the eighth Se2- site, Se2- is bonded to three Lu3+, two equivalent Cu1+, and one Tl1+ atom to form distorted edge-sharing SeLu3TlCu2 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2(PSe3)3 by Materials Project

In2(PSe3)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one In2(PSe3)3 sheet oriented in the (0, 1, -1) direction. there are four inequivalent In+1.50+ sites. In the first In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.80–2.94 Å. In the second In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.72–2.95 Å. In the third In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.79–2.95 Å. In the fourth In+1.50+ site, In+1.50+ is bonded to six Se2- atoms to form edge-sharing InSe6 octahedra. There are a spread of In–Se bond distances ranging from 2.72–2.95 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.26 Å. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.20 Å) and one longer (2.26 Å) P–Se bond lengths. In the third P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.26 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.26 Å. In the fifth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.20 Å) and one longer (2.26 Å) P–Se bond lengths. In the sixth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are a spread of P–Se bond distances ranging from 2.18–2.26 Å. There are eighteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the second Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the third Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the tenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the eleventh Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the thirteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom. In the fourteenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the fifteenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the sixteenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the seventeenth Se2- site, Se2- is bonded in a water-like geometry to one In+1.50+ and one P5+ atom. In the eighteenth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two In+1.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rh2(Se3Br2)3 by Materials Project

Rh2Se9Br2(Br)4 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of thirty-two hydrobromic acid molecules and eight Rh2Se9Br2 clusters. In each Rh2Se9Br2 cluster, Rh3+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. All Rh–Se bond lengths are 2.42 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Rh3+ and two Se2- atoms. There are one shorter (2.38 Å) and one longer (2.54 Å) Se–Se bond lengths. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Se2- and one Br2+ atom. The Se–Se bond length is 2.42 Å. The Se–Br bond length is 3.12 Å. In the third Se2- site, Se2- is bonded in an L-shaped geometry to two equivalent Se2- atoms. Both Se–Se bond lengths are 2.38 Å. In the fourth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to one Rh3+ and two Se2- atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rh3+ and two Se2- atoms. The Se–Se bond length is 2.49 Å. Br2+ is bonded in a 1-coordinate geometry to one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSe2 by Materials Project

ErSe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Er–Se bond distances ranging from 2.78–3.09 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded to four equivalent Er3+ atoms to form a mixture of distorted corner and edge-sharing SeEr4 trigonal pyramids. In the second Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to four equivalent Er3+ and one Se+1.50- atom. The Se–Se bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSe2 by Materials Project

YSe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight Se+1.50- atoms. There are a spread of Y–Se bond distances ranging from 2.80–3.12 Å. There are two inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded to four equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing SeY4 trigonal pyramids. In the second Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to four equivalent Y3+ and one Se+1.50- atom. The Se–Se bond length is 2.42 Å.

36 MATERIALS SCIENCE↗