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Materials Data on La4Se7S by Materials Project

La4Se7S crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La+2.50+ sites. In the first La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to eight Se+1.14- and one S2- atom. There are a spread of La–Se bond distances ranging from 3.01–3.34 Å. The La–S bond length is 3.03 Å. In the second La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to seven Se+1.14- and two equivalent S2- atoms. There are a spread of La–Se bond distances ranging from 3.05–3.31 Å. There are one shorter (2.98 Å) and one longer (3.11 Å) La–S bond lengths. In the third La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to seven Se+1.14- and two equivalent S2- atoms. There are a spread of La–Se bond distances ranging from 3.06–3.30 Å. There are one shorter (2.97 Å) and one longer (3.21 Å) La–S bond lengths. In the fourth La+2.50+ site, La+2.50+ is bonded in a 9-coordinate geometry to nine Se+1.14- atoms. There are a spread of La–Se bond distances ranging from 3.03–3.30 Å. There are seven inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. The Se–Se bond length is 2.53 Å. In the second Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. The Se–Se bond length is 2.53 Å. In the third Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. In the fourth Se+1.14- site, Se+1.14- is bonded in a 5-coordinate geometry to four La+2.50+ and one Se+1.14- atom. In the fifth Se+1.14- site, Se+1.14- is bonded to five La+2.50+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SeLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids. In the sixth Se+1.14- site, Se+1.14- is bonded to five La+2.50+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SeLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids. In the seventh Se+1.14- site, Se+1.14- is bonded to five La+2.50+ atoms to form distorted SeLa5 trigonal bipyramids that share corners with four equivalent SLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids. S2- is bonded to five La+2.50+ atoms to form distorted SLa5 trigonal bipyramids that share corners with four equivalent SeLa5 trigonal bipyramids, edges with two equivalent SLa5 trigonal bipyramids, and edges with six SeLa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3(Se2S)2 by Materials Project

Fe3(Se2S)2 is Marcasite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five Se+0.50- and one S2- atom to form FeSe5S octahedra that share corners with eight FeSe4S2 octahedra and edges with two equivalent FeSe5S octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are four shorter (2.35 Å) and one longer (2.37 Å) Fe–Se bond lengths. The Fe–S bond length is 2.26 Å. In the second Fe2+ site, Fe2+ is bonded to four Se+0.50- and two S2- atoms to form a mixture of corner and edge-sharing FeSe4S2 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are two shorter (2.34 Å) and two longer (2.35 Å) Fe–Se bond lengths. There are one shorter (2.28 Å) and one longer (2.29 Å) Fe–S bond lengths. In the third Fe2+ site, Fe2+ is bonded to five Se+0.50- and one S2- atom to form FeSe5S octahedra that share corners with eight FeSe4S2 octahedra and edges with two equivalent FeSe5S octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Fe–Se bond distances ranging from 2.34–2.36 Å. The Fe–S bond length is 2.23 Å. In the fourth Fe2+ site, Fe2+ is bonded to four Se+0.50- and two equivalent S2- atoms to form FeSe4S2 octahedra that share corners with eight FeSe5S octahedra and edges with two equivalent FeSe4S2 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Fe–Se bond distances ranging from 2.33–2.37 Å. Both Fe–S bond lengths are 2.29 Å. In the fifth Fe2+ site, Fe2+ is bonded to four Se+0.50- and two equivalent S2- atoms to form FeSe4S2 octahedra that share corners with eight FeSe5S octahedra and edges with two equivalent FeSe4S2 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Fe–Se bond distances ranging from 2.33–2.37 Å. Both Fe–S bond lengths are 2.28 Å. In the sixth Fe2+ site, Fe2+ is bonded to two Se+0.50- and four S2- atoms to form FeSe2S4 octahedra that share corners with eight FeSe5S octahedra and edges with two equivalent FeSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are one shorter (2.33 Å) and one longer (2.35 Å) Fe–Se bond lengths. There are two shorter (2.30 Å) and two longer (2.31 Å) Fe–S bond lengths. There are eight inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to three Fe2+ atoms. In the second Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to three Fe2+ and one S2- atom. The Se–S bond length is 2.55 Å. In the third Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the fourth Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the fifth Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the sixth Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the seventh Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the eighth Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to three Fe2+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Fe2+ and one Se+0.50- atom. In the second S2- site, S2- is bonded in a distorted trigonal planar geometry to three Fe2+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Fe2+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y20Cu6(Pb3Se14)3 by Materials Project

Y20Cu6(Pb3Se14)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one YSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–48°. There are a spread of Y–Se bond distances ranging from 2.84–2.91 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with three YSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, and edges with five YSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. There are a spread of Y–Se bond distances ranging from 2.84–2.94 Å. In the third Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of Y–Se bond distances ranging from 2.82–2.92 Å. In the fourth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one YSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–53°. There are a spread of Y–Se bond distances ranging from 2.79–3.00 Å. In the fifth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two equivalent YSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–54°. There are a spread of Y–Se bond distances ranging from 2.77–3.00 Å. In the sixth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Y–Se bond distances ranging from 2.84–2.96 Å. In the seventh Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, edges with two PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Y–Se bond distances ranging from 2.83–2.90 Å. In the eighth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, corners with two YSe7 pentagonal bipyramids, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, an edgeedge with one PbSe7 pentagonal bipyramid, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Y–Se bond distances ranging from 2.84–2.95 Å. In the ninth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, edges with three PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Y–Se bond distances ranging from 2.82–2.92 Å. In the tenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, edges with two YSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Y–Se bond distances ranging from 2.80–2.94 Å. In the eleventh Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, an edgeedge with one PbSe7 pentagonal bipyramid, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Y–Se bond distances ranging from 2.79–2.93 Å. In the twelfth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, edges with two PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Y–Se bond distances ranging from 2.84–2.91 Å. In the thirteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–43°. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. In the fourteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–42°. There are a spread of Y–Se bond distances ranging from 2.86–2.90 Å. In the fifteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–41°. There are a spread of Y–Se bond distances ranging from 2.86–2.91 Å. In the sixteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–41°. There are a spread of Y–Se bond distances ranging from 2.86–2.91 Å. In the seventeenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–42°. There are a spread of Y–Se bond distances ranging from 2.86–2.90 Å. In the eighteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–44°. There are a spread of Y–Se bond distances ranging from 2.85–2.92 Å. In the nineteenth Y3+ site, Y3+ is bonded to seven Se2- atoms to form distorted YSe7 pentagonal bipyramids that share corners with eight YSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with four YSe6 octahedra, and a faceface with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Y–Se bond distances ranging from 2.77–3.28 Å. In the twentieth Y3+ site, Y3+ is bonded to seven Se2- atoms to form distorted YSe7 pentagonal bipyramids that share corners with eight YSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with four YSe6 octahedra, and a faceface with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Y–Se bond distances ranging from 2.76–3.29 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.46–2.51 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cu–Se bond distances ranging from 2.42–2.52 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.47–2.51 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.45 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.46–2.51 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.61 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.58 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.57 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.63 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.61 Å. In the six

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5(AlSe4)2 by Materials Project

Mg5(AlSe4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share a cornercorner with one AlSe4 tetrahedra, a cornercorner with one AlSe5 trigonal bipyramid, and an edgeedge with one AlSe4 tetrahedra. There are a spread of Mg–Se bond distances ranging from 2.57–3.06 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.58–3.23 Å. In the third Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.56–3.37 Å. In the fourth Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 square pyramids that share a cornercorner with one AlSe4 tetrahedra, corners with two equivalent MgSe5 trigonal bipyramids, an edgeedge with one MgSe4 tetrahedra, and edges with two AlSe5 trigonal bipyramids. There are a spread of Mg–Se bond distances ranging from 2.56–3.09 Å. In the fifth Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.60–2.87 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.63–2.73 Å. In the seventh Mg2+ site, Mg2+ is bonded in a distorted square co-planar geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.56–2.83 Å. In the eighth Mg2+ site, Mg2+ is bonded to four Se2- atoms to form MgSe4 tetrahedra that share corners with two AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, corners with two AlSe5 trigonal bipyramids, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one MgSe5 square pyramid. There are a spread of Mg–Se bond distances ranging from 2.54–2.65 Å. In the ninth Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.53–2.74 Å. In the tenth Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share corners with four MgSe5 square pyramids, a cornercorner with one MgSe4 tetrahedra, a cornercorner with one AlSe4 tetrahedra, an edgeedge with one MgSe5 trigonal bipyramid, an edgeedge with one AlSe5 trigonal bipyramid, and a faceface with one AlSe5 trigonal bipyramid. There are a spread of Mg–Se bond distances ranging from 2.56–2.87 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.61–2.69 Å. In the twelfth Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 trigonal bipyramids that share corners with two AlSe5 trigonal bipyramids, a cornercorner with one MgSe4 trigonal pyramid, an edgeedge with one MgSe5 square pyramid, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Mg–Se bond distances ranging from 2.57–2.91 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to four Se2- atoms to form distorted MgSe4 trigonal pyramids that share a cornercorner with one MgSe4 tetrahedra, corners with two AlSe4 tetrahedra, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one AlSe5 trigonal bipyramid. There are a spread of Mg–Se bond distances ranging from 2.54–2.64 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five Se2- atoms to form distorted MgSe5 square pyramids that share a cornercorner with one AlSe4 tetrahedra, a cornercorner with one AlSe5 trigonal bipyramid, corners with two equivalent MgSe5 trigonal bipyramids, an edgeedge with one MgSe5 trigonal bipyramid, an edgeedge with one AlSe5 trigonal bipyramid, and an edgeedge with one MgSe4 trigonal pyramid. There are a spread of Mg–Se bond distances ranging from 2.61–3.26 Å. In the fifteenth Mg2+ site, Mg2+ is bonded in a see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.61–2.79 Å. In the sixteenth Mg2+ site, Mg2+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.54–2.72 Å. In the seventeenth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.61–3.00 Å. In the eighteenth Mg2+ site, Mg2+ is bonded to four Se2- atoms to form distorted MgSe4 trigonal pyramids that share a cornercorner with one AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, a cornercorner with one AlSe5 trigonal bipyramid, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one MgSe5 square pyramid. There are a spread of Mg–Se bond distances ranging from 2.55–2.70 Å. In the nineteenth Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.55–3.09 Å. In the twentieth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.50–2.79 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five Se2- atoms to form AlSe5 trigonal bipyramids that share a cornercorner with one AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, edges with two MgSe5 square pyramids, and a faceface with one MgSe5 trigonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.52–2.67 Å. In the second Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.39–2.51 Å. In the third Al3+ site, Al3+ is bonded in a distorted see-saw-like geometry to four Se2- atoms. There are a spread of Al–Se bond distances ranging from 2.63–2.93 Å. In the fourth Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share a cornercorner with one MgSe5 square pyramid, a cornercorner with one MgSe4 tetrahedra, a cornercorner with one AlSe5 trigonal bipyramid, corners with two MgSe5 trigonal bipyramids, and a cornercorner with one MgSe4 trigonal pyramid. There are a spread of Al–Se bond distances ranging from 2.39–2.46 Å. In the fifth Al3+ site, Al3+ is bonded to five Se2- atoms to form distorted AlSe5 trigonal bipyramids that share a cornercorner with one MgSe4 tetrahedra, corners with two AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one MgSe4 trigonal pyramid. There are a spread of Al–Se bond distances ranging from 2.38–2.85 Å. In the sixth Al3+ site, Al3+ is bonded to five Se2- atoms to form AlSe5 trigonal bipyramids that share a cornercorner with one MgSe5 square pyramid, a cornercorner with one MgSe4 tetrahedra, a cornercorner with one AlSe4 tetrahedra, a cornercorner with one MgSe5 trigonal bipyramid, an edgeedge with one MgSe5 square pyramid, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.43–2.66 Å. In the seventh Al3+ site, Al3+ is bonded to four Se2- atoms to form AlSe4 tetrahedra that share a cornercorner with one MgSe5 square pyramid, corners with two AlSe5 trigonal bipyramids, and a cornercorner with one MgSe4 trigonal pyramid. There are a spread of Al–Se bond distances ranging from 2.37–2.51 Å. In the eighth Al3+ site, Al3+ is bonded to four Se2- atoms to form distorted AlSe4 tetrahedra that share a cornercorner with one MgSe4 tetrahedra, a cornercorner with one AlSe5 trigonal bipyramid, a cornercorner with one MgSe4 trigonal pyramid, and an edgeedge with one MgSe5 trigonal bipyramid. There are a spread of Al–Se bond distances ranging from 2.38–2.46 Å. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two Mg2+, one Al3+, and one Se2- atom. The Se–Se bond length is 2.45 Å. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mg2+ and two Al3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mg2+ and one Al3+ atom. In the fourth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Al3+ atom. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mg2+ and one Al3+ atom. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Al3+ atom. In the seventh Se2- site, Se2- is bonded to three Mg2+ and one Al3+ atom to form distorted SeMg3Al trigonal pyramids that share a cornercorner with one SeMg3Al tetrahedra and a cornercorner with one SeMg2Al2 trigonal pyramid. In the eighth Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Al3+ atom. In the ninth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Al3+ atom. In the tenth Se2- site, Se2- is bonded in a distorted L-shaped geometry to two Mg2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+, one Al3+, and one Se2- atom. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mg2+ atoms. In the thirteenth Se2- site, Se2- is bonded to three Mg2+ and one Al3+ atom to form distorted corner-sharing SeMg3Al tetrahedra. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mg2+ and one Al3+ atom. In the fifteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Mg2+ and two Al3+ atoms. In the sixteenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Al3+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Mg2+ and two Al3+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Al3+ atom. In the nineteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mg2+ and one Al3+ atom. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Al3+ atom. In the twenty-first Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Al3+ atom. In the twenty-second Se2- site, Se2- is bonded in a distorted trigonal non-coplanar geometry to two Mg2+ and one Al3+ atom. In the twenty-third Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mg2+ and one Al3+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to two Mg2+ and one Al3+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Al3+ atom. In the twenty-sixth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Mg2+ and one Al3+ atom. In the twenty-seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Mg2+ atoms. In the twenty-eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to two Mg2+ and one Al3+ atom. In the twenty-ninth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Al3+ atom. In the thirtieth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Mg2+ and one Al3+ atom. In the thirty-first Se2- site, Se2- is bonded to two Mg2+ and two Al3+ atoms to form distorted corner-sharing SeMg2Al2 trigonal pyramids. In the thirty-second Se2- site, Se2- is bonded in a 4-coordinate geometry to three Mg2+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Hf3Se14 by Materials Project

Cs4Hf3Se14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.14- atoms. There are a spread of Cs–Se bond distances ranging from 3.63–4.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+1.14- atoms. There are a spread of Cs–Se bond distances ranging from 3.70–4.21 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to seven Se+1.14- atoms to form distorted HfSe7 pentagonal bipyramids that share an edgeedge with one HfSe7 pentagonal bipyramid and a faceface with one HfSe8 hexagonal bipyramid. There are a spread of Hf–Se bond distances ranging from 2.57–2.86 Å. In the second Hf4+ site, Hf4+ is bonded to eight Se+1.14- atoms to form distorted face-sharing HfSe8 hexagonal bipyramids. There are a spread of Hf–Se bond distances ranging from 2.71–2.82 Å. There are seven inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two Hf4+, and one Se+1.14- atom. The Se–Se bond length is 2.47 Å. In the second Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two Hf4+ atoms. In the third Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two Cs1+, two Hf4+, and one Se+1.14- atom. The Se–Se bond length is 2.86 Å. In the fourth Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Cs1+ and two equivalent Hf4+ atoms. In the fifth Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to four Cs1+ and one Hf4+ atom. In the sixth Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Cs1+, one Hf4+, and two Se+1.14- atoms. In the seventh Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Cs1+ and one Hf4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaTiSe4 by Materials Project

NaTiSe4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight Se+1.25- atoms. There are a spread of Na–Se bond distances ranging from 3.04–3.58 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Se+1.25- atoms. There are a spread of Na–Se bond distances ranging from 2.99–3.43 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Se+1.25- atoms to form distorted face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.40–2.86 Å. In the second Ti4+ site, Ti4+ is bonded to seven Se+1.25- atoms to form face-sharing TiSe7 pentagonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.45–2.79 Å. There are eight inequivalent Se+1.25- sites. In the first Se+1.25- site, Se+1.25- is bonded in a 3-coordinate geometry to two equivalent Na1+, one Ti4+, and one Se+1.25- atom. The Se–Se bond length is 2.41 Å. In the second Se+1.25- site, Se+1.25- is bonded in a 5-coordinate geometry to two Na1+, two Ti4+, and one Se+1.25- atom. In the third Se+1.25- site, Se+1.25- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti4+ atoms. In the fourth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms. In the fifth Se+1.25- site, Se+1.25- is bonded to three Na1+ and two Ti4+ atoms to form distorted edge-sharing SeNa3Ti2 square pyramids. In the sixth Se+1.25- site, Se+1.25- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two Ti4+ atoms. In the seventh Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms. In the eighth Se+1.25- site, Se+1.25- is bonded in a 2-coordinate geometry to two equivalent Na1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb7Se8F35 by Materials Project

Sb7Se8F35 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ 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. In the second Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. In the third Sb5+ site, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–2.00 Å. In the fourth Sb5+ site, Sb5+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.33 Å. There are four inequivalent Se sites. In the first Se site, Se is bonded in a 6-coordinate geometry to two equivalent Se and four F1- atoms. Both Se–Se bond lengths are 2.32 Å. There are a spread of Se–F bond distances ranging from 2.74–3.06 Å. In the second Se site, Se is bonded in a 5-coordinate geometry to two equivalent Se and three F1- atoms. There are a spread of Se–F bond distances ranging from 2.77–3.04 Å. In the third Se site, Se is bonded in a 2-coordinate geometry to two equivalent Se and two F1- atoms. There are one shorter (2.31 Å) and one longer (2.32 Å) Se–Se bond lengths. There are one shorter (2.70 Å) and one longer (2.78 Å) Se–F bond lengths. In the fourth Se site, Se is bonded in a 5-coordinate geometry to two equivalent Se and three F1- atoms. There are a spread of Se–F bond distances ranging from 2.72–3.10 Å. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one Se atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb5+ atoms. In the sixteenth F1- site, F1- is bonded in a linear geometry to two equivalent Sb5+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se atoms. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and two Se atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni5(Mo3Se4)8 by Materials Project

Ni5(Mo3Se4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Mo+2.25+ sites. In the first Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.71 Å. In the second Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.70 Å. In the third Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and edges with two NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the fourth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.58–2.75 Å. In the fifth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the sixth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with four NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the seventh Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.68 Å. In the eighth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.74 Å. In the ninth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.69 Å. In the tenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the eleventh Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the twelfth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.72 Å. In the thirteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the fourteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.69 Å. In the fifteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.59–2.73 Å. In the sixteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with three NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the seventeenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.74 Å. In the eighteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.76 Å. In the nineteenth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.76 Å. In the twentieth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.67 Å. In the twenty-first Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.75 Å. In the twenty-second Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.57–2.76 Å. In the twenty-third Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and edges with two NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the twenty-fourth Mo+2.25+ site, Mo+2.25+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. There are five inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.34–2.47 Å. In the second Ni2+ site, Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.33–2.49 Å. In the third Ni2+ site, Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.34–2.46 Å. In the fourth Ni2+ site, Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.33–2.48 Å. In the fifth Ni2+ site, Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.33–2.49 Å. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.25+ atoms. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.25+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the ninth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.25+ and one Ni2+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.25+ and one Ni2+ atom. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the fourteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.25+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the seventeenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the eighteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.25+ atoms. In the twentieth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the twenty-first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.25+ atoms. In the twenty-second Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.25+ and one Ni2+ atom. In the twenty-third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.25+ and one Ni2+ atom. In the twenty-fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.25+ and one Ni2+ atom. In the twenty-sixth Se2- site, Se2- is bonded in a 1-coordinate geom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeAs(SeF3)2 by Materials Project

AsTe2Se4F9AsF3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of four trifluoroarsine molecules and two AsTe2Se4F9 sheets oriented in the (0, 0, 1) direction. In each AsTe2Se4F9 sheet, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.74–1.83 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 2-coordinate geometry to one Se+1.50- and two F1- atoms. The Te–Se bond length is 2.65 Å. There are one shorter (1.97 Å) and one longer (2.54 Å) Te–F bond lengths. In the second Te4+ site, Te4+ is bonded in a distorted single-bond geometry to one Se+1.50- and one F1- atom. The Te–Se bond length is 2.76 Å. The Te–F bond length is 2.07 Å. There are four inequivalent Se+1.50- sites. In the first Se+1.50- site, Se+1.50- is bonded in a 1-coordinate geometry to one Se+1.50- and one F1- atom. The Se–Se bond length is 2.41 Å. The Se–F bond length is 2.87 Å. In the second Se+1.50- site, Se+1.50- is bonded in a 5-coordinate geometry to one Te4+, two Se+1.50-, and two F1- atoms. The Se–Se bond length is 2.45 Å. There are one shorter (2.89 Å) and one longer (3.21 Å) Se–F bond lengths. In the third Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to one Te4+ and one F1- atom. The Se–F bond length is 3.12 Å. In the fourth Se+1.50- site, Se+1.50- is bonded in a 2-coordinate geometry to one Se+1.50- and two F1- atoms. There are one shorter (1.80 Å) and one longer (2.47 Å) Se–F bond lengths. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ and one Se+1.50- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Se+1.50- atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one As5+ and one Se+1.50- atom. In the seventh F1- site, F1- is bonded in a 1-coordinate geometry to one As5+, one Te4+, and one Se+1.50- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to two Se+1.50- atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir2(Se3Br2)3 by Materials Project

Ir2(Se3Br2)3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ir5+ is bonded in an octahedral geometry to three Se+1.11- and three Br atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Ir–Se bond lengths. There are a spread of Ir–Br bond distances ranging from 2.55–2.57 Å. There are five inequivalent Se+1.11- sites. In the first Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the second Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.39 Å. In the third Se+1.11- site, Se+1.11- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. The Se–Se bond length is 2.42 Å. In the fourth Se+1.11- site, Se+1.11- is bonded in a 4-coordinate geometry to two equivalent Se+1.11- and two equivalent Br atoms. Both Se–Br bond lengths are 3.34 Å. In the fifth Se+1.11- site, Se+1.11- is bonded in a distorted rectangular see-saw-like geometry to two Se+1.11- and two Br atoms. There are one shorter (3.17 Å) and one longer (3.51 Å) Se–Br bond lengths. There are three inequivalent Br sites. In the first Br site, Br is bonded in a distorted single-bond geometry to one Ir5+ and one Se+1.11- atom. In the second Br site, Br is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom. In the third Br site, Br is bonded in a 1-coordinate geometry to one Ir5+ and one Se+1.11- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KIn(MoSe)6 by Materials Project

KIn(MoSe)6 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K is bonded in a trigonal planar geometry to three Se atoms. There are one shorter (3.21 Å) and two longer (3.22 Å) K–Se bond lengths. There are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Mo bond distances ranging from 2.67–2.74 Å. There are a spread of Mo–Se bond distances ranging from 2.61–2.72 Å. In the second Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are one shorter (2.66 Å) and four longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.62–2.72 Å. In the third Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are two shorter (2.73 Å) and two longer (2.74 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In the fourth Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are one shorter (2.67 Å) and one longer (2.68 Å) Mo–Mo bond lengths. There are a spread of Mo–Se bond distances ranging from 2.64–2.72 Å. In the fifth Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. The Mo–Mo bond length is 2.66 Å. There are a spread of Mo–Se bond distances ranging from 2.65–2.72 Å. In the sixth Mo site, Mo is bonded in a distorted see-saw-like geometry to six Mo and four Se atoms. There are a spread of Mo–Se bond distances ranging from 2.63–2.72 Å. In is bonded in a trigonal planar geometry to three Se atoms. There are one shorter (3.16 Å) and two longer (3.17 Å) In–Se bond lengths. There are six inequivalent Se sites. In the first Se site, Se is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the second Se site, Se is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the third Se site, Se is bonded in a 5-coordinate geometry to one K and four Mo atoms. In the fourth Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the fifth Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom. In the sixth Se site, Se is bonded in a 5-coordinate geometry to four Mo and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2VFeSe10 by Materials Project

FeVNb2Se10 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one FeVNb2Se10 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.85 Å. In the second Nb5+ site, Nb5+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.79 Å. V2+ is bonded to six Se+1.40- atoms to form distorted VSe6 octahedra that share edges with two equivalent VSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of V–Se bond distances ranging from 2.33–2.69 Å. Fe2+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share edges with two equivalent VSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.35–2.47 Å. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the second Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent V2+ and one Fe2+ atom. In the fourth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one V2+ and two equivalent Fe2+ atoms. In the fifth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the sixth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the seventh Se+1.40- site, Se+1.40- is bonded to three Nb5+ and one V2+ atom to form distorted corner-sharing SeNb3V tetrahedra. In the eighth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to three Nb5+ and one Fe2+ atom. In the ninth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent V2+ atoms. In the tenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Nb5+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3FeSe10 by Materials Project

FeNb3Se10 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of one FeNb3Se10 sheet oriented in the (1, 0, 0) direction. there are three inequivalent Nb4+ sites. In the first Nb4+ site, Nb4+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.66–2.85 Å. In the second Nb4+ site, Nb4+ is bonded in a 8-coordinate geometry to eight Se+1.40- atoms. There are a spread of Nb–Se bond distances ranging from 2.65–2.77 Å. In the third Nb4+ site, Nb4+ is bonded to six Se+1.40- atoms to form distorted NbSe6 octahedra that share edges with two equivalent NbSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of Nb–Se bond distances ranging from 2.43–2.82 Å. Fe2+ is bonded to six Se+1.40- atoms to form FeSe6 octahedra that share edges with two equivalent NbSe6 octahedra and edges with two equivalent FeSe6 octahedra. There are a spread of Fe–Se bond distances ranging from 2.41–2.48 Å. There are ten inequivalent Se+1.40- sites. In the first Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the second Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the third Se+1.40- site, Se+1.40- is bonded to four Nb4+ atoms to form distorted corner-sharing SeNb4 tetrahedra. In the fourth Se+1.40- site, Se+1.40- is bonded in a 4-coordinate geometry to three Nb4+ and one Fe2+ atom. In the fifth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the sixth Se+1.40- site, Se+1.40- is bonded in a 2-coordinate geometry to two equivalent Nb4+ atoms. In the seventh Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to three Nb4+ atoms. In the eighth Se+1.40- site, Se+1.40- is bonded in a distorted trigonal non-coplanar geometry to one Nb4+ and two equivalent Fe2+ atoms. In the ninth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to two equivalent Nb4+ and one Fe2+ atom. In the tenth Se+1.40- site, Se+1.40- is bonded in a 3-coordinate geometry to one Nb4+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir2(Se3Cl2)3 by Materials Project

Ir2(Se3Cl2)3 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ir5+ is bonded in an octahedral geometry to three Se+0.44- and three Cl1- atoms. There are one shorter (2.40 Å) and two longer (2.41 Å) Ir–Se bond lengths. There are a spread of Ir–Cl bond distances ranging from 2.40–2.42 Å. There are five inequivalent Se+0.44- sites. In the first Se+0.44- site, Se+0.44- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+0.44- atom. The Se–Se bond length is 2.39 Å. In the second Se+0.44- site, Se+0.44- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+0.44- atom. The Se–Se bond length is 2.39 Å. In the third Se+0.44- site, Se+0.44- is bonded in a 1-coordinate geometry to one Ir5+ and one Se+0.44- atom. The Se–Se bond length is 2.42 Å. In the fourth Se+0.44- site, Se+0.44- is bonded in a 6-coordinate geometry to two equivalent Se+0.44- and four Cl1- atoms. There are two shorter (3.28 Å) and two longer (3.85 Å) Se–Cl bond lengths. In the fifth Se+0.44- site, Se+0.44- is bonded in a 4-coordinate geometry to two Se+0.44- and two Cl1- atoms. There are one shorter (3.03 Å) and one longer (3.34 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir5+ and one Se+0.44- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ir5+ and one Se+0.44- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ir5+ and two Se+0.44- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2HCSe4Cl16O5 by Materials Project

Ti2Se4O5Cl14CHCl2 is alpha iridium vanadium structured and crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two dichloromethane molecules and two Ti2Se4O5Cl14 clusters. In each Ti2Se4O5Cl14 cluster, there are two inequivalent Ti+3.50+ sites. In the first Ti+3.50+ site, Ti+3.50+ is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TiCl3O3 octahedra. The corner-sharing octahedral tilt angles are 17°. There is one shorter (1.82 Å) and two longer (2.14 Å) Ti–O bond length. There are a spread of Ti–Cl bond distances ranging from 2.26–2.45 Å. In the second Ti+3.50+ site, Ti+3.50+ is bonded to three O2- and three Cl1- atoms to form distorted corner-sharing TiCl3O3 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. There are a spread of Ti–Cl bond distances ranging from 2.26–2.45 Å. There are four inequivalent Se+3.50+ sites. In the first Se+3.50+ site, Se+3.50+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. Both Se–Cl bond lengths are 2.21 Å. In the second Se+3.50+ site, Se+3.50+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. Both Se–Cl bond lengths are 2.21 Å. In the third Se+3.50+ site, Se+3.50+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Se–Cl bond lengths. In the fourth Se+3.50+ site, Se+3.50+ is bonded in a 1-coordinate geometry to one O2- and two Cl1- atoms. The Se–O bond length is 1.68 Å. There are one shorter (2.20 Å) and one longer (2.22 Å) Se–Cl bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ti+3.50+ and one Se+3.50+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to two Ti+3.50+ atoms. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti+3.50+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ti+3.50+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Se5 by Materials Project

Cs2Se5 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 Se+0.40- atoms. There are a spread of Cs–Se bond distances ranging from 3.76–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Se+0.40- atoms. There are a spread of Cs–Se bond distances ranging from 3.64–4.04 Å. There are five inequivalent Se+0.40- sites. In the first Se+0.40- site, Se+0.40- is bonded in a 7-coordinate geometry to six Cs1+ and one Se+0.40- atom. The Se–Se bond length is 2.35 Å. In the second Se+0.40- site, Se+0.40- is bonded in a 5-coordinate geometry to three Cs1+ and two Se+0.40- atoms. The Se–Se bond length is 2.40 Å. In the third Se+0.40- site, Se+0.40- is bonded in a 3-coordinate geometry to one Cs1+ and two Se+0.40- atoms. The Se–Se bond length is 2.41 Å. In the fourth Se+0.40- site, Se+0.40- is bonded in a 6-coordinate geometry to four Cs1+ and two Se+0.40- atoms. The Se–Se bond length is 2.36 Å. In the fifth Se+0.40- site, Se+0.40- is bonded in a 6-coordinate geometry to five Cs1+ and one Se+0.40- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Zr3Se14 by Materials Project

Rb4Zr3Se14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se+1.14- atoms. There are a spread of Rb–Se bond distances ranging from 3.47–4.11 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se+1.14- atoms. There are a spread of Rb–Se bond distances ranging from 3.49–4.17 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to seven Se+1.14- atoms to form distorted ZrSe7 pentagonal bipyramids that share an edgeedge with one ZrSe7 pentagonal bipyramid and a faceface with one ZrSe8 hexagonal bipyramid. There are a spread of Zr–Se bond distances ranging from 2.59–2.90 Å. In the second Zr4+ site, Zr4+ is bonded to eight Se+1.14- atoms to form distorted face-sharing ZrSe8 hexagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.72–2.86 Å. There are seven inequivalent Se+1.14- sites. In the first Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two Zr4+ atoms. In the second Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Rb1+ and two Zr4+ atoms. In the third Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to two Rb1+, two Zr4+, and two Se+1.14- atoms. There are one shorter (2.48 Å) and one longer (2.92 Å) Se–Se bond lengths. In the fourth Se+1.14- site, Se+1.14- is bonded in a 2-coordinate geometry to three Rb1+ and two equivalent Zr4+ atoms. In the fifth Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to four Rb1+ and one Zr4+ atom. In the sixth Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Rb1+, one Zr4+, and one Se+1.14- atom. In the seventh Se+1.14- site, Se+1.14- is bonded in a 1-coordinate geometry to three Rb1+, one Zr4+, and one Se+1.14- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10Se40I3 by Materials Project

(NbSe4)10I3 crystallizes in the tetragonal P4/mcc space group. The structure is three-dimensional. there are three inequivalent Nb+4.90+ sites. In the first Nb+4.90+ site, Nb+4.90+ is bonded to eight Se+1.15- atoms to form distorted face-sharing NbSe8 hexagonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.65–2.75 Å. In the second Nb+4.90+ site, Nb+4.90+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+1.15- atoms. There are four shorter (2.64 Å) and four longer (2.73 Å) Nb–Se bond lengths. In the third Nb+4.90+ site, Nb+4.90+ is bonded in a 8-coordinate geometry to eight Se+1.15- atoms. There are a spread of Nb–Se bond distances ranging from 2.61–2.77 Å. There are six inequivalent Se+1.15- sites. In the first Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the second Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ atoms. In the third Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.60 Å. In the fourth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+, one Se+1.15-, and two equivalent I1- atoms. The Se–Se bond length is 2.36 Å. Both Se–I bond lengths are 4.09 Å. In the fifth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two Nb+4.90+ and one I1- atom. The Se–I bond length is 3.41 Å. In the sixth Se+1.15- site, Se+1.15- is bonded in a 2-coordinate geometry to two equivalent Nb+4.90+ and one Se+1.15- atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to eight Se+1.15- atoms. In the second I1- site, I1- is bonded in a 8-coordinate geometry to eight equivalent Se+1.15- atoms.

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