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DOE OSTI2020

Materials Data on Li3InCl6 by Materials Project

Li3InCl6 is Corundum-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Li–Cl bond distances ranging from 2.50–2.77 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–Cl bond distances ranging from 2.52–2.86 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–Cl bond distances ranging from 2.51–2.89 Å. In the fourth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–Cl bond distances ranging from 2.52–2.82 Å. In the fifth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Li–Cl bond distances ranging from 2.51–2.80 Å. In the sixth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Li–Cl bond distances ranging from 2.50–2.84 Å. In the seventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–Cl bond distances ranging from 2.52–2.80 Å. In the eighth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two InCl6 octahedra, edges with two InCl6 octahedra, and edges with six equivalent LiCl6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are four shorter (2.52 Å) and two longer (2.83 Å) Li–Cl bond lengths. There are four inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six LiCl6 octahedra and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of In–Cl bond distances ranging from 2.53–2.58 Å. In the second In3+ site, In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six LiCl6 octahedra and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of In–Cl bond distances ranging from 2.53–2.58 Å. In the third In3+ site, In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six LiCl6 octahedra and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are two shorter (2.52 Å) and four longer (2.57 Å) In–Cl bond lengths. In the fourth In3+ site, In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share corners with six LiCl6 octahedra and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are two shorter (2.52 Å) and four longer (2.57 Å) In–Cl bond lengths. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the fifth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the seventh Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the eighth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the ninth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the tenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrCl4 by Materials Project

Li2CrCl4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with four LiCl6 octahedra and corners with eight CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–Cl bond distances ranging from 2.37–2.49 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with three equivalent CrCl6 octahedra, edges with two equivalent CrCl6 octahedra, edges with five LiCl6 octahedra, and an edgeedge with one LiCl5 square pyramid. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–Cl bond distances ranging from 2.51–2.81 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six CrCl6 octahedra, a cornercorner with one LiCl5 square pyramid, an edgeedge with one CrCl6 octahedra, edges with six LiCl6 octahedra, and an edgeedge with one LiCl5 square pyramid. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Li–Cl bond distances ranging from 2.49–3.00 Å. In the fourth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share a cornercorner with one LiCl5 square pyramid, corners with two equivalent LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with five CrCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.48–2.91 Å. In the fifth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl5 square pyramids, a cornercorner with one LiCl4 tetrahedra, edges with three CrCl6 octahedra, and edges with six LiCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.47–2.91 Å. In the sixth Li1+ site, Li1+ is bonded to five Cl1- atoms to form LiCl5 square pyramids that share corners with three CrCl6 octahedra, corners with five LiCl6 octahedra, an edgeedge with one CrCl6 octahedra, and edges with five LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–86°. There are a spread of Li–Cl bond distances ranging from 2.46–2.74 Å. In the seventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl6 octahedra, edges with three CrCl6 octahedra, edges with five LiCl6 octahedra, and edges with two equivalent LiCl5 square pyramids. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–Cl bond distances ranging from 2.48–3.00 Å. In the eighth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share a cornercorner with one LiCl4 tetrahedra, edges with three CrCl6 octahedra, edges with six LiCl6 octahedra, and an edgeedge with one LiCl5 square pyramid. There are a spread of Li–Cl bond distances ranging from 2.52–2.60 Å. There are four inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with two equivalent LiCl5 square pyramids, corners with two equivalent LiCl4 tetrahedra, edges with three CrCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Cr–Cl bond distances ranging from 2.38–2.85 Å. In the second Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with three equivalent LiCl6 octahedra, a cornercorner with one LiCl5 square pyramid, corners with two equivalent LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Cr–Cl bond distances ranging from 2.37–3.01 Å. In the third Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with three equivalent LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three CrCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Cr–Cl bond distances ranging from 2.39–2.93 Å. In the fourth Cr2+ site, Cr2+ is bonded to six Cl1- atoms to form distorted CrCl6 octahedra that share corners with three equivalent LiCl6 octahedra, a cornercorner with one LiCl4 tetrahedra, an edgeedge with one CrCl6 octahedra, edges with seven LiCl6 octahedra, and an edgeedge with one LiCl5 square pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cr–Cl bond distances ranging from 2.38–3.11 Å. There are sixteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to two Li1+ and two Cr2+ atoms. In the third Cl1- site, Cl1- is bonded to two Li1+ and two Cr2+ atoms to form distorted corner-sharing ClLi2Cr2 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cr2+ atoms. In the fifth Cl1- site, Cl1- is bonded to five Li1+ and one Cr2+ atom to form distorted ClLi5Cr octahedra that share corners with three equivalent ClLi3Cr2 square pyramids and edges with six ClLi5 square pyramids. In the sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Cr2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the tenth Cl1- site, Cl1- is bonded to five Li1+ atoms to form ClLi5 square pyramids that share corners with two ClLi4Cr square pyramids, edges with two equivalent ClLi5Cr octahedra, and edges with three ClLi4Cr square pyramids. In the eleventh Cl1- site, Cl1- is bonded to four Li1+ and one Cr2+ atom to form ClLi4Cr square pyramids that share corners with two ClLi5 square pyramids, edges with two equivalent ClLi5Cr octahedra, and edges with three ClLi5 square pyramids. In the twelfth Cl1- site, Cl1- is bonded to three Li1+ and two Cr2+ atoms to form distorted ClLi3Cr2 square pyramids that share corners with three equivalent ClLi5Cr octahedra, a cornercorner with one ClLi2Cr2 tetrahedra, and edges with three ClLi5 square pyramids. The corner-sharing octahedra tilt angles range from 4–15°. In the thirteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Cr2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded to four Li1+ and one Cr2+ atom to form ClLi4Cr square pyramids that share corners with two ClLi5 square pyramids, edges with two equivalent ClLi5Cr octahedra, and edges with three ClLi5 square pyramids. In the fifteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cr2+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ca7S12Cl2O48F by Materials Project

Na13Ca7S12O48Cl2F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.33–2.97 Å. The Na–F bond length is 2.32 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.29–2.74 Å. The Na–Cl bond length is 2.66 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.31–2.98 Å. The Na–F bond length is 2.31 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.56–3.02 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.94 Å. In the seventh Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.73 Å. In the eighth Na site, Na is bonded to six O and one Cl atom to form distorted NaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.75 Å. The Na–Cl bond length is 2.66 Å. In the ninth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.85 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.88 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.64 Å. In the thirteenth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one NaClO6 pentagonal bipyramid, a cornercorner with one CaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.67 Å. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded to six O and one Cl atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one NaClO6 pentagonal bipyramid, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. The Ca–Cl bond length is 2.66 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.77 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.66 Å. The Ca–Cl bond length is 2.69 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.35–2.91 Å. The Ca–F bond length is 2.17 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.29–2.63 Å. The Ca–Cl bond length is 2.68 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share a cornercorner with one NaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.55 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.73 Å. The Ca–Cl bond length is 2.70 Å. There are twelve inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the seventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid, corners with two NaO6 pentagonal pyramids, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the eighth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid, a cornercorner with one CaClO6 pentagonal bipyramid, and a cornercorner with one CaO6 pentagonal pyramid. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the tenth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the eleventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one NaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the twelfth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na, two Ca, and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two Na, one Ca, and one S atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to two Na, one Ca, and one S atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-sixth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-eighth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the forty-first O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the forty-third O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to two Na, one Ca, and one S atom. In the forty-fifth O site, O is bonded in a 1-coordinate geo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsCoH18N6(ClO2)4 by Materials Project

CsCoN6H18(O2Cl)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one CsCoN6H18(O2Cl)4 sheet oriented in the (0, 0, 1) direction. Cs1+ is bonded in a body-centered cubic geometry to six O2- and two Cl1- atoms. There are three shorter (3.40 Å) and three longer (3.51 Å) Cs–O bond lengths. There are one shorter (3.26 Å) and one longer (3.78 Å) Cs–Cl bond lengths. Co3+ is bonded to three N+0.33- and one O2- atom to form distorted CoN3O trigonal pyramids that share a cornercorner with one ClO4 tetrahedra. There is two shorter (1.85 Å) and one longer (1.86 Å) Co–N bond length. The Co–O bond length is 2.50 Å. There are five inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the fourth N+0.33- site, N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. In the fifth N+0.33- site, N+0.33- is bonded in a tetrahedral geometry to four H1+ atoms. There is three shorter (1.03 Å) and one longer (1.05 Å) N–H bond length. There are seventeen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one Cl1- atom. The H–Cl bond length is 2.07 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one Cl1- atom. The H–Cl bond length is 2.06 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- and one Cl1- atom. The H–N bond length is 1.05 Å. The H–Cl bond length is 2.07 Å. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. The H–N bond length is 1.04 Å. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. The H–N bond length is 1.03 Å. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.33- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the eighth O2- site, O2- is bonded in a linear geometry to one Co3+ and one Cl1- atom. The O–Cl bond length is 1.44 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cs1+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Cs1+ and three H1+ atoms. In the fourth Cl1- site, Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share a cornercorner with one CoN3O trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCl3O4 by Materials Project

V(O2Cl)2V(OCl)4 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two V(O2Cl)2 clusters and two V(OCl)4 ribbons oriented in the (0, 1, 0) direction. In each V(O2Cl)2 cluster, V is bonded in a distorted octahedral geometry to four equivalent O and two equivalent Cl atoms. All V–O bond lengths are 1.82 Å. Both V–Cl bond lengths are 2.37 Å. O is bonded in a single-bond geometry to one V atom. Cl is bonded in a single-bond geometry to one V atom. In each V(OCl)4 ribbon, V is bonded in an octahedral geometry to four equivalent O and two equivalent Cl atoms. All V–O bond lengths are 1.99 Å. Both V–Cl bond lengths are 2.27 Å. O is bonded in a distorted bent 120 degrees geometry to one V and one Cl atom. The O–Cl bond length is 1.59 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two equivalent O atoms. In the second Cl site, Cl is bonded in a single-bond geometry to one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb11Cu18(Cl15O)2 by Materials Project

Rb11Cu18(OCl15)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.40 Å) and four longer (3.63 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.30–4.00 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.61 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.67 Å. There are eight inequivalent Cu+1.28+ sites. In the first Cu+1.28+ site, Cu+1.28+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Cu–Cl bond lengths are 2.15 Å. In the second Cu+1.28+ site, Cu+1.28+ is bonded in a distorted T-shaped geometry to two equivalent O2- and one Cl1- atom. Both Cu–O bond lengths are 1.83 Å. The Cu–Cl bond length is 2.24 Å. In the third Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.24–2.77 Å. In the fourth Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.32–2.37 Å. In the fifth Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form corner-sharing CuCl4 tetrahedra. There are one shorter (2.32 Å) and three longer (2.33 Å) Cu–Cl bond lengths. In the sixth Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form a mixture of corner and edge-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.27–2.51 Å. In the seventh Cu+1.28+ site, Cu+1.28+ is bonded to four Cl1- atoms to form a mixture of corner and edge-sharing CuCl4 tetrahedra. There are a spread of Cu–Cl bond distances ranging from 2.29–2.42 Å. In the eighth Cu+1.28+ site, Cu+1.28+ is bonded in a distorted square co-planar geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.60 Å) Cu–Cl bond lengths. O2- is bonded in an L-shaped geometry to two equivalent Cu+1.28+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cu+1.28+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Cu+1.28+ atom. In the third Cl1- site, Cl1- is bonded to five Rb1+ and one Cu+1.28+ atom to form ClRb5Cu octahedra that share a cornercorner with one ClRb5Cu octahedra, corners with four equivalent ClRb3Cu2 trigonal bipyramids, and faces with three ClRb3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Rb1+ and three Cu+1.28+ atoms. In the fifth Cl1- site, Cl1- is bonded to three Rb1+ and two equivalent Cu+1.28+ atoms to form distorted ClRb3Cu2 square pyramids that share corners with two equivalent ClRb4Cu square pyramids, corners with two equivalent ClRb3Cu2 trigonal bipyramids, and a faceface with one ClRb5Cu octahedra. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cu+1.28+ atoms. In the seventh Cl1- site, Cl1- is bonded to four Rb1+ and one Cu+1.28+ atom to form distorted ClRb4Cu square pyramids that share corners with three ClRb3Cu2 square pyramids, edges with two equivalent ClRb3Cu2 trigonal bipyramids, and faces with two equivalent ClRb5Cu octahedra. In the eighth Cl1- site, Cl1- is bonded to three Rb1+ and two Cu+1.28+ atoms to form distorted ClRb3Cu2 trigonal bipyramids that share corners with two equivalent ClRb5Cu octahedra, a cornercorner with one ClRb3Cu2 square pyramid, corners with two equivalent ClRb3Cu2 trigonal bipyramids, an edgeedge with one ClRb4Cu square pyramid, and an edgeedge with one ClRb3Cu2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–42°. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Rb1+ and two Cu+1.28+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu+1.28+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Cu+1.28+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Se2Cl5 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K12Mo4S11Cl4O5 by Materials Project

K12Mo4S11O5Cl4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to three S2-, two O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.40–3.49 Å. There are one shorter (2.81 Å) and one longer (3.42 Å) K–O bond lengths. There are one shorter (3.18 Å) and one longer (3.21 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to five S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.29–3.79 Å. The K–O bond length is 2.90 Å. There are one shorter (3.18 Å) and one longer (3.21 Å) K–Cl bond lengths. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to five S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.32–3.79 Å. The K–O bond length is 2.87 Å. There are one shorter (3.18 Å) and one longer (3.22 Å) K–Cl bond lengths. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to three S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.31–3.44 Å. The K–O bond length is 2.87 Å. There are one shorter (3.18 Å) and one longer (3.20 Å) K–Cl bond lengths. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to four S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.21–3.46 Å. The K–O bond length is 2.93 Å. There are one shorter (3.22 Å) and one longer (3.24 Å) K–Cl bond lengths. In the sixth K1+ site, K1+ is bonded in a 7-coordinate geometry to four S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.24–3.47 Å. The K–O bond length is 2.90 Å. Both K–Cl bond lengths are 3.23 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to three S2-, two O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.40–3.51 Å. There are one shorter (2.84 Å) and one longer (3.30 Å) K–O bond lengths. Both K–Cl bond lengths are 3.22 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to three S2-, one O2-, and two Cl1- atoms. There are a spread of K–S bond distances ranging from 3.23–3.42 Å. The K–O bond length is 2.89 Å. There are one shorter (3.21 Å) and one longer (3.22 Å) K–Cl bond lengths. In the ninth K1+ site, K1+ is bonded in a 7-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of K–S bond distances ranging from 3.34–3.41 Å. The K–O bond length is 2.78 Å. There are one shorter (3.13 Å) and one longer (3.27 Å) K–Cl bond lengths. In the tenth K1+ site, K1+ is bonded to four S2-, one O2-, and two equivalent Cl1- atoms to form distorted KS4Cl2O pentagonal bipyramids that share corners with four KS4Cl2O pentagonal bipyramids, corners with three MoS3O tetrahedra, and an edgeedge with one MoS3O tetrahedra. There are a spread of K–S bond distances ranging from 3.32–3.42 Å. The K–O bond length is 2.79 Å. There are one shorter (3.13 Å) and one longer (3.26 Å) K–Cl bond lengths. In the eleventh K1+ site, K1+ is bonded in a 7-coordinate geometry to four S2-, one O2-, and two equivalent Cl1- atoms. There are a spread of K–S bond distances ranging from 3.34–3.41 Å. The K–O bond length is 2.78 Å. There are one shorter (3.12 Å) and one longer (3.27 Å) K–Cl bond lengths. In the twelfth K1+ site, K1+ is bonded to four S2-, one O2-, and two equivalent Cl1- atoms to form distorted KS4Cl2O pentagonal bipyramids that share corners with four KS4Cl2O pentagonal bipyramids, corners with three MoS3O tetrahedra, and an edgeedge with one MoS2O2 tetrahedra. There are a spread of K–S bond distances ranging from 3.34–3.42 Å. The K–O bond length is 2.78 Å. There are one shorter (3.13 Å) and one longer (3.27 Å) K–Cl bond lengths. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to three S2- and one O2- atom to form MoS3O tetrahedra that share corners with two KS4Cl2O pentagonal bipyramids. There are one shorter (2.22 Å) and two longer (2.23 Å) Mo–S bond lengths. The Mo–O bond length is 1.77 Å. In the second Mo6+ site, Mo6+ is bonded to three S2- and one O2- atom to form MoS3O tetrahedra that share a cornercorner with one KS4Cl2O pentagonal bipyramid and an edgeedge with one KS4Cl2O pentagonal bipyramid. There are two shorter (2.22 Å) and one longer (2.23 Å) Mo–S bond lengths. The Mo–O bond length is 1.77 Å. In the third Mo6+ site, Mo6+ is bonded to three S2- and one O2- atom to form MoS3O tetrahedra that share corners with two KS4Cl2O pentagonal bipyramids. There are two shorter (2.22 Å) and one longer (2.23 Å) Mo–S bond lengths. The Mo–O bond length is 1.77 Å. In the fourth Mo6+ site, Mo6+ is bonded to two S2- and two O2- atoms to form MoS2O2 tetrahedra that share a cornercorner with one KS4Cl2O pentagonal bipyramid and an edgeedge with one KS4Cl2O pentagonal bipyramid. Both Mo–S bond lengths are 2.25 Å. There is one shorter (1.77 Å) and one longer (1.78 Å) Mo–O bond length. There are eleven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. In the second Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. In the third Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 13–19°. In the fourth Cl1- site, Cl1- is bonded to six K1+ atoms to form distorted corner-sharing ClK6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(Br2Cl)2 by Materials Project

Ba3(Br2Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.69 Å. There are a spread of Ba–Cl bond distances ranging from 3.12–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.75 Å. Both Ba–Cl bond lengths are 3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.69 Å. There are a spread of Ba–Cl bond distances ranging from 3.13–3.19 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.29–3.69 Å. All Ba–Cl bond lengths are 3.20 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.27–3.74 Å. There are one shorter (3.16 Å) and one longer (3.17 Å) Ba–Cl bond lengths. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.29–3.68 Å. All Ba–Cl bond lengths are 3.20 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.68 Å. There are two shorter (3.15 Å) and one longer (3.23 Å) Ba–Cl bond lengths. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.24–3.68 Å. There are two shorter (3.15 Å) and one longer (3.23 Å) Ba–Cl bond lengths. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Br1- and four Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.41–3.65 Å. There are a spread of Ba–Cl bond distances ranging from 3.15–3.20 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.62 Å. There are one shorter (3.13 Å) and one longer (3.26 Å) Ba–Cl bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.63 Å. There are one shorter (3.13 Å) and one longer (3.26 Å) Ba–Cl bond lengths. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.61 Å. There are one shorter (3.14 Å) and one longer (3.26 Å) Ba–Cl bond lengths. There are sixteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the eighth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the tenth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the thirteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the fourteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the sixteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two equivalent BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with three BrBa4 tetrahedra, corners with five ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with three BrBa4 tetrahedra, corners with five ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with two equivalent BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share a cornercorner with one BrBa4 tetrahedra, corners with seven ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share a cornercorner with one BrBa4 tetrahedra, corners with seven ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, an edgeedge with one BrBa4 tetrahedra, and an edgeedge with one ClBa4 tetrahedra. In the seventh Cl1- site, Cl1- is bonded to four Ba2+ atoms to form ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the eighth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, an edgeedge with one BrBa4 tetrahedra, and an edgeedge with one ClBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg5(ClO)4 by Materials Project

Hg5(OCl)4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Hg5(OCl)4 sheet oriented in the (1, 0, 1) direction. there are three inequivalent Hg sites. In the first Hg site, Hg is bonded in a 2-coordinate geometry to two O and three Cl atoms. There are one shorter (2.12 Å) and one longer (2.17 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.80–3.02 Å. In the second Hg site, Hg is bonded in a linear geometry to two O and one Cl atom. There are one shorter (2.04 Å) and one longer (2.08 Å) Hg–O bond lengths. The Hg–Cl bond length is 3.07 Å. In the third Hg site, Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.07 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Hg atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two Hg atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 2-coordinate geometry to three Hg atoms. In the second Cl site, Cl is bonded in a distorted water-like geometry to one Hg and one Cl atom. The Cl–Cl bond length is 2.63 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Long-Lived Excited State in a Solubilized Graphene Nanoribbon

Graphene nanoribbons have excellent light-absorbing properties, but often exhibit short excited-state lifetimes that prevent their applications in photocatalysis. Here, we report a long-lived charge-transfer triplet excited state in a well solubilized, chlorinated graphene nanoribbon (Cl-GNR) with edges modified by bipyrimidine (bpm) moieties. The photophysical behavior of Cl-GNR was observed and characterized by steady-state UV-vis absorption and emission spectroscopy, transient absorption spectroscopy on the ps-ms timescale, and density functional theory (DFT) calculations. In this work, both the Cl-GNR and its monomeric subunit, chlorinated graphene quantum dot (Cl-GQD), were synthesized using bottom-up techniques to produce the H- analogs of the compounds followed by edge-chlorination to achieve soluble products. The absorption spectra of Cl-GQD and Cl-GNR appear in the UV-vis range with lowest-energy peaks at 375 and 600 nm, respectively. The excitons in Cl-GNR were found to exhibit charge-transfer character with the bpm edges serving as electron acceptors. DFT calculations indicate that the excitons are relatively localized, spreading over at most two monomeric units of the GNR. Transient absorption spectroscopy shows that singlet excited states of Cl-GQD and Cl-GNR undergo intersystem crossing with ~300 ps lifetime to form triplet states that last for 15.7 μs (Cl-GQD) and 106 μs (Cl-GNR). These properties, combined with the ability of the bpm sites to coordinate transition metals, make Cl-GNRs promising light-harvesting motifs for photocatalytic applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Chlorine isotope separations using thermal diffusion

In a chloride molten salt fast reactor (Cl-MSFR), the fuel salt might be comprised of a specific eutectic composition of alkali and alkaline chlorides that solubilize major and minor actinide chlorides as the fertile component(s). Each of the chloride species contain the natural abundance ( 35 Cl ~76% and 37 Cl ~24%) of the two stable isotopes of chlorine 35 Cl and 37 Cl. There has been an ongoing controversy for the operation of the Cl-MSFRs concerning the potential of the 35 Cl(n,γ) 36 Cl, 35 Cl(n,p) 35 S, 35 Cl(n,α) 32 S reactions to produce 36 Cl, 32 S, and 32 P at relevant energies [Bulmer 1956]. The undesirable attributes of irradiated 35 Cl are enumerated further below.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2020

Materials Data on Y2Cl3 by Materials Project

Y2Cl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Y2Cl3 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded in a pentagonal planar geometry to five Cl atoms. There are a spread of Y–Cl bond distances ranging from 2.72–2.84 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four Cl atoms. There are two shorter (2.76 Å) and two longer (2.79 Å) Y–Cl bond lengths. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Y atoms. In the second Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three Y atoms. In the third Cl site, Cl is bonded in a trigonal non-coplanar geometry to three equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiDy2Cl5 by Materials Project

LiDy2Cl5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li is bonded to six Cl atoms to form corner-sharing LiCl6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Li–Cl bond distances ranging from 2.40–2.85 Å. Dy is bonded in a 7-coordinate geometry to seven Cl atoms. There are a spread of Dy–Cl bond distances ranging from 2.59–3.10 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded to one Li and three equivalent Dy atoms to form distorted ClLiDy3 tetrahedra that share corners with three equivalent ClLiDy3 tetrahedra, corners with twelve ClDy4 trigonal pyramids, edges with two equivalent ClLiDy3 tetrahedra, and edges with two ClDy4 trigonal pyramids. In the second Cl site, Cl is bonded to four equivalent Dy atoms to form distorted ClDy4 trigonal pyramids that share corners with eight equivalent ClLiDy3 tetrahedra, corners with four equivalent ClLi2Dy2 trigonal pyramids, edges with two equivalent ClLiDy3 tetrahedra, and edges with four ClDy4 trigonal pyramids. In the third Cl site, Cl is bonded to two equivalent Li and two equivalent Dy atoms to form distorted ClLi2Dy2 trigonal pyramids that share corners with eight equivalent ClLiDy3 tetrahedra, corners with six ClDy4 trigonal pyramids, an edgeedge with one ClLiDy3 tetrahedra, and edges with three ClDy4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RuClF8 by Materials Project

RuClF8 crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of two RuClF8 ribbons oriented in the (0, 0, 1) direction. Ru is bonded in an octahedral geometry to six F atoms. There are a spread of Ru–F bond distances ranging from 1.86–1.97 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a rectangular see-saw-like geometry to four F atoms. There is two shorter (1.63 Å) and two longer (2.17 Å) Cl–F bond length. In the second Cl site, Cl is bonded in a distorted square co-planar geometry to four F atoms. There is two shorter (1.63 Å) and two longer (2.19 Å) Cl–F bond length. There are eight inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ru atom. In the second F site, F is bonded in a distorted bent 120 degrees geometry to one Ru and one Cl atom. In the third F site, F is bonded in a single-bond geometry to one Ru atom. In the fourth F site, F is bonded in a single-bond geometry to one Ru atom. In the fifth F site, F is bonded in a single-bond geometry to one Cl atom. In the sixth F site, F is bonded in a bent 150 degrees geometry to one Ru and one Cl atom. In the seventh F site, F is bonded in a single-bond geometry to one Cl atom. In the eighth F site, F is bonded in a single-bond geometry to one Ru atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Te4Cl5 by Materials Project

Re3Te4Cl5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are six inequivalent Re+4.33+ sites. In the first Re+4.33+ site, Re+4.33+ is bonded to three Te2- and two Cl1- atoms to form distorted edge-sharing ReTe3Cl2 square pyramids. There are a spread of Re–Te bond distances ranging from 2.70–2.74 Å. There are one shorter (2.41 Å) and one longer (2.53 Å) Re–Cl bond lengths. In the second Re+4.33+ site, Re+4.33+ is bonded to three Te2- and two Cl1- atoms to form distorted edge-sharing ReTe3Cl2 square pyramids. There are one shorter (2.68 Å) and two longer (2.73 Å) Re–Te bond lengths. There are one shorter (2.38 Å) and one longer (2.54 Å) Re–Cl bond lengths. In the third Re+4.33+ site, Re+4.33+ is bonded to two Te2- and three Cl1- atoms to form distorted edge-sharing ReTe2Cl3 square pyramids. There are one shorter (2.68 Å) and one longer (2.69 Å) Re–Te bond lengths. There are one shorter (2.38 Å) and two longer (2.52 Å) Re–Cl bond lengths. In the fourth Re+4.33+ site, Re+4.33+ is bonded to two Te2- and three Cl1- atoms to form distorted edge-sharing ReTe2Cl3 square pyramids. Both Re–Te bond lengths are 2.69 Å. There are one shorter (2.37 Å) and two longer (2.53 Å) Re–Cl bond lengths. In the fifth Re+4.33+ site, Re+4.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.66–2.75 Å. In the sixth Re+4.33+ site, Re+4.33+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.69–2.74 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to three Re+4.33+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.65–4.24 Å. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to three Re+4.33+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.72–4.22 Å. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to three Re+4.33+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.63–3.98 Å. In the fourth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Re+4.33+ and two Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Te–Cl bond lengths. In the fifth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Re+4.33+ and one Cl1- atom. The Te–Cl bond length is 3.75 Å. In the sixth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Re+4.33+ and two Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Te–Cl bond lengths. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to three Re+4.33+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.68–4.08 Å. In the eighth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Re+4.33+ atoms. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Te2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Te2- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+4.33+ and five Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to three Te2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re+4.33+ and two Te2- atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re+4.33+ and two Te2- atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Re+4.33+ and three Te2- atoms. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to three Te2- atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re+4.33+ and one Te2- atom. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Re+4.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(TeCl2)2 by Materials Project

AlCl4(Te)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four tellurium tetramer molecules and eight AlCl4 clusters. In each AlCl4 cluster, Al is bonded in a tetrahedral geometry to four Cl atoms. There are two shorter (2.14 Å) and two longer (2.19 Å) Al–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag(BCl)6 by Materials Project

Ag(BCl)6 is alpha-like structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight Ag(BCl)6 clusters. Ag is bonded in a 6-coordinate geometry to six Cl atoms. There are three shorter (2.87 Å) and three longer (2.88 Å) Ag–Cl bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one Cl atom. The B–Cl bond length is 1.79 Å. In the second B site, B is bonded in a single-bond geometry to one Cl atom. The B–Cl bond length is 1.80 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to one Ag and one B atom. In the second Cl site, Cl is bonded in a distorted water-like geometry to one Ag and one B atom.

36 MATERIALS SCIENCE↗