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DOE OSTI2020

Materials Data on AlICl6 by Materials Project

ICl2AlCl4 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two ICl2AlCl4 ribbons oriented in the (1, 0, 0) direction. Al is bonded in a tetrahedral geometry to four Cl atoms. There are two shorter (2.12 Å) and two longer (2.22 Å) Al–Cl bond lengths. I is bonded in a rectangular see-saw-like geometry to four Cl atoms. There are a spread of I–Cl bond distances ranging from 2.36–2.86 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to one Al and one I atom. In the second Cl site, Cl is bonded in a single-bond geometry to one I atom. In the third Cl site, Cl is bonded in a single-bond geometry to one I atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Al atom. In the fifth Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Al and one I atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtCl3 by Materials Project

PtCl3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded to six Cl atoms to form PtCl6 octahedra that share a cornercorner with one PtCl5 square pyramid and edges with two equivalent PtCl6 octahedra. There are a spread of Pt–Cl bond distances ranging from 2.31–2.46 Å. In the second Pt site, Pt is bonded to five Cl atoms to form PtCl5 square pyramids that share a cornercorner with one PtCl6 octahedra and corners with four equivalent PtCl5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.33 Å) and one longer (2.95 Å) Pt–Cl bond lengths. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two equivalent Pt atoms. In the second Cl site, Cl is bonded in a linear geometry to two Pt atoms. In the third Cl site, Cl is bonded in a single-bond geometry to one Pt atom. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Pt atoms. In the fifth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Pt atoms. In the sixth Cl site, Cl is bonded in a water-like geometry to two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3(Bi5Cl9)2 by Materials Project

Hf3BiCl18(Bi)9 crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of two Bi clusters and two Hf3BiCl18 clusters. In each Bi cluster, there are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.12–3.24 Å. In the second Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are one shorter (3.13 Å) and one longer (3.18 Å) Bi–Bi bond lengths. In the third Bi site, Bi is bonded in a 6-coordinate geometry to two equivalent Bi atoms. In each Hf3BiCl18 cluster, Hf is bonded in an octahedral geometry to six Cl atoms. There are a spread of Hf–Cl bond distances ranging from 2.38–2.56 Å. Bi is bonded in a trigonal planar geometry to three equivalent Cl atoms. All Bi–Cl bond lengths are 2.75 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to one Hf and one Bi atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Hf atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Hf atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag5Te2Cl by Materials Project

Ag5Te2Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twenty inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, two Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.94 Å. Both Ag–Te bond lengths are 2.79 Å. The Ag–Cl bond length is 2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 3.06 Å. There are a spread of Ag–Te bond distances ranging from 2.80–2.97 Å. The Ag–Cl bond length is 2.89 Å. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Ag1+, two Te2-, and two Cl1- atoms. The Ag–Ag bond length is 2.86 Å. There are one shorter (2.83 Å) and one longer (2.89 Å) Ag–Te bond lengths. There are one shorter (2.66 Å) and one longer (2.73 Å) Ag–Cl bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.98 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.17 Å. The Ag–Cl bond length is 2.79 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four Ag1+ and four Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 3.02–3.10 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.07 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two Ag1+, two Te2-, and two Cl1- atoms. There are one shorter (2.95 Å) and one longer (3.06 Å) Ag–Ag bond lengths. There are one shorter (2.87 Å) and one longer (2.92 Å) Ag–Te bond lengths. There are one shorter (2.68 Å) and one longer (2.97 Å) Ag–Cl bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 10-coordinate geometry to seven Ag1+ and three Te2- atoms. There are a spread of Ag–Ag bond distances ranging from 2.98–3.02 Å. There are a spread of Ag–Te bond distances ranging from 2.92–3.06 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.96 Å. There are a spread of Ag–Te bond distances ranging from 2.80–2.90 Å. The Ag–Cl bond length is 3.17 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 3.09 Å. There are a spread of Ag–Te bond distances ranging from 2.81–3.41 Å. The Ag–Cl bond length is 2.80 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Ag1+ and four Te2- atoms. The Ag–Ag bond length is 3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.13 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 3.02 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.02 Å. The Ag–Cl bond length is 2.88 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to four Ag1+, three Te2-, and one Cl1- atom. There are one shorter (2.91 Å) and one longer (2.96 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.88–3.00 Å. The Ag–Cl bond length is 3.23 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Ag1+, three Te2-, and one Cl1- atom. There are one shorter (2.96 Å) and one longer (3.02 Å) Ag–Ag bond lengths. There are a spread of Ag–Te bond distances ranging from 2.83–3.58 Å. The Ag–Cl bond length is 2.74 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Ag1+, two Te2-, and two Cl1- atoms. There are one shorter (2.85 Å) and one longer (2.88 Å) Ag–Te bond lengths. There are one shorter (2.85 Å) and one longer (2.86 Å) Ag–Cl bond lengths. In the fifteenth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, three Te2-, and one Cl1- atom. There are a spread of Ag–Te bond distances ranging from 2.80–3.45 Å. The Ag–Cl bond length is 2.91 Å. In the sixteenth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Cl1- atom. There are one shorter (2.81 Å) and one longer (2.86 Å) Ag–Te bond lengths. The Ag–Cl bond length is 2.79 Å. In the seventeenth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three Ag1+, four Te2-, and one Cl1- atom. There are a spread of Ag–Te bond distances ranging from 2.79–3.55 Å. The Ag–Cl bond length is 3.00 Å. In the eighteenth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, four Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.94 Å. There are a spread of Ag–Te bond distances ranging from 2.84–3.62 Å. The Ag–Cl bond length is 2.81 Å. In the nineteenth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to five Ag1+, three Te2-, and one Cl1- atom. The Ag–Ag bond length is 2.99 Å. There are a spread of Ag–Te bond distances ranging from 2.88–3.09 Å. The Ag–Cl bond length is 3.04 Å. In the twentieth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, and two Cl1- atoms. There are one shorter (2.83 Å) and one longer (2.84 Å) Ag–Te bond lengths. There are one shorter (2.74 Å) and one longer (3.13 Å) Ag–Cl bond lengths. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to eight Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the fifth Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the seventh Te2- site, Te2- is bonded in a 7-coordinate geometry to seven Ag1+ atoms. In the eighth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KICl2 by Materials Project

KICl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 5-coordinate geometry to five Cl atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.63 Å. In the second K site, K is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.36 Å. There are two inequivalent I sites. In the first I site, I is bonded in a distorted linear geometry to two Cl atoms. There are one shorter (2.51 Å) and one longer (2.61 Å) I–Cl bond lengths. In the second I site, I is bonded in a linear geometry to two Cl atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) I–Cl bond lengths. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal non-coplanar geometry to two equivalent K and one I atom. In the second Cl site, Cl is bonded to three K and one I atom to form a mixture of distorted edge and corner-sharing ClK3I tetrahedra. In the third Cl site, Cl is bonded to three K and one I atom to form a mixture of edge and corner-sharing ClK3I trigonal pyramids. In the fourth Cl site, Cl is bonded to three K and one I atom to form a mixture of edge and corner-sharing ClK3I tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaClO3 by Materials Project

NaClO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to four O and two Cl atoms. There are a spread of Na–O bond distances ranging from 2.53–2.83 Å. There are one shorter (2.58 Å) and one longer (2.75 Å) Na–Cl bond lengths. In the second Na site, Na is bonded in a 8-coordinate geometry to four O and two Cl atoms. There are a spread of Na–O bond distances ranging from 2.53–2.86 Å. There are one shorter (2.57 Å) and one longer (2.73 Å) Na–Cl bond lengths. In the third Na site, Na is bonded in a 3-coordinate geometry to six O and three Cl atoms. There are a spread of Na–O bond distances ranging from 2.87–2.97 Å. There are a spread of Na–Cl bond distances ranging from 2.74–2.77 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to five O and three Cl atoms. There are a spread of Na–O bond distances ranging from 2.51–2.83 Å. There are a spread of Na–Cl bond distances ranging from 2.55–3.26 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the fourth O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the sixth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in an L-shaped geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Na and one O atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. In the eleventh O site, O is bonded in an L-shaped geometry to one Na and one O atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Na and one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted linear geometry to two Na atoms. In the second Cl site, Cl is bonded in a distorted linear geometry to two Na atoms. In the third Cl site, Cl is bonded in a distorted linear geometry to three Na atoms. In the fourth Cl site, Cl is bonded in a trigonal non-coplanar geometry to three Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb(Cl2O)2 by Materials Project

Nb(OCl2)2 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Nb(OCl2)2 ribbon oriented in the (1, 0, 0) direction. Nb is bonded in a 2-coordinate geometry to two O and four Cl atoms. There is one shorter (1.74 Å) and one longer (1.88 Å) Nb–O bond length. There are a spread of Nb–Cl bond distances ranging from 2.44–3.27 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Nb and one Cl atom. The O–Cl bond length is 2.15 Å. In the second O site, O is bonded in a single-bond geometry to one Nb atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 120 degrees geometry to one Nb and one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two equivalent Nb atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to one Nb and one Cl atom. The Cl–Cl bond length is 2.00 Å. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Cl atom.

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 Cl atom. There are a spread of Na–O bond distances ranging from 2.29–2.91 Å. The Na–Cl bond length is 2.62 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 2.29–2.81 Å. The Na–Cl bond length is 2.62 Å. In the third 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 2.29–2.87 Å. The Na–Cl bond length is 2.62 Å. In the fourth 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 2.32–2.78 Å. The Na–Cl bond length is 2.62 Å. In the fifth 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 2.50–2.91 Å. In the sixth 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 2.49–2.62 Å. In the seventh 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 2.40–2.98 Å. In the eighth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four SO4 tetrahedra and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.38–2.75 Å. In the ninth 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 2.33–2.91 Å. The Na–Cl bond length is 2.61 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 2.51–2.82 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.98 Å. In the twelfth 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 2.53–2.79 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 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 2.32–2.69 Å. There are seven inequivalent Ca sites. In the first 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 2.41–2.79 Å. In the second 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 2.36–2.73 Å. The Ca–F bond length is 2.35 Å. In the third Ca site, Ca is bonded to six O and one Cl atom to form distorted CaClO6 pentagonal bipyramids that share 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 Ca–O bond distances ranging from 2.30–2.65 Å. The Ca–Cl bond length is 2.60 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.49 Å. In the fifth 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 2.39–2.75 Å. The Ca–F bond length is 2.34 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 CaClO6 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 2.28–2.57 Å. In the seventh 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 2.41–2.67 Å. The Ca–F bond length is 2.34 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 1.48–1.53 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 1.48–1.50 Å. In the third 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 1.47–1.52 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the fifth 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 1.48–1.51 Å. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid and a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the seventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 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 1.48–1.51 Å. In the eighth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. In the ninth 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 1.48–1.50 Å. In the tenth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid and a cornercorner with one CaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the eleventh 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 1.48–1.51 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 and an edgeedge with one CaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the third O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na 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 1-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 two Na and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the sixteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Na and one S atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the eighteenth O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, 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 rectangular see-saw-like geometry to two Na, one Ca, and one S atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Ca, and one S atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-sixth O site, O is bonded in a 4-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 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the fortieth O site, O is bonded in a 4-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 two Na, one Ca, and one S atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the forty-third O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the forty-sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to three Na atoms. In the second Cl site, Cl is bonded in a trigonal planar geometry to two Na and one Ca atom. F is bonded in a trigonal p

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg(ClO3)2 by Materials Project

Hg(O3Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of two Hg(O3Cl)2 ribbons oriented in the (0, 1, 0) direction. Hg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Hg–O bond distances ranging from 2.25–2.54 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Hg and one Cl atom. The O–Cl bond length is 1.50 Å. In the second O site, O is bonded in a water-like geometry to one Hg and one Cl atom. The O–Cl bond length is 1.56 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Hg and one Cl atom. The O–Cl bond length is 1.60 Å. In the fourth O site, O is bonded in a water-like geometry to one Hg and one Cl atom. The O–Cl bond length is 1.50 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Cl site, Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsTi(NbCl3)6 by Materials Project

CsTi(NbCl3)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.76–3.87 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.76–3.86 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.76–3.87 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with six NbCl5 square pyramids. There are four shorter (2.47 Å) and two longer (2.48 Å) Ti–Cl bond lengths. In the second Ti4+ site, Ti4+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with six NbCl5 square pyramids. There are a spread of Ti–Cl bond distances ranging from 2.46–2.48 Å. There are twelve inequivalent Nb+2.17+ sites. In the first Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the second Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the third Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the fourth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the fifth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the sixth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the seventh Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the eighth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the ninth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.74 Å. In the tenth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.75 Å. In the eleventh Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.73 Å. In the twelfth Nb+2.17+ site, Nb+2.17+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one TiCl6 octahedra and corners with four NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Nb–Cl bond distances ranging from 2.45–2.73 Å. There are twenty-five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the eighteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the nineteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the twentieth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the twenty-first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.17+ atoms. In the twenty-second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the twenty-third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.17+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+, one Ti4+, and one Nb+2.17+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga8Sb7Se8Cl29 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCl3O8 by Materials Project

ThO8Cl3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one ThO8Cl3 ribbon oriented in the (1, 0, 0) direction. Th is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Th–O bond distances ranging from 2.13–3.04 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Th and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.57 Å. In the fourth O site, O is bonded in a water-like geometry to two equivalent Th atoms. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.57 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Th and one Cl atom. The O–Cl bond length is 1.58 Å. In the eighth O site, O is bonded in a distorted single-bond geometry to one Th and one Cl atom. The O–Cl bond length is 1.59 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms. In the third Cl site, Cl is bonded in a water-like geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaClO3 by Materials Project

NaClO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of three hydrogen peroxide molecules and one Na2O3Cl2 sheet oriented in the (1, 1, 1) direction. In the Na2O3Cl2 sheet, there are four inequivalent Na sites. In the first Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.57 Å. There are a spread of Na–Cl bond distances ranging from 2.68–2.75 Å. In the second Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.58 Å. There are a spread of Na–Cl bond distances ranging from 2.68–2.74 Å. In the third Na site, Na is bonded in a trigonal planar geometry to three Cl atoms. There are two shorter (2.70 Å) and one longer (2.71 Å) Na–Cl bond lengths. In the fourth Na site, Na is bonded in a rectangular see-saw-like geometry to one O and three Cl atoms. The Na–O bond length is 2.58 Å. There are a spread of Na–Cl bond distances ranging from 2.67–2.73 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the second Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the third Cl site, Cl is bonded in a distorted trigonal planar geometry to three Na atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTlCl5O7 by Materials Project

CaTlO7Cl5 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two CaTlO7Cl5 ribbons oriented in the (0, 0, 1) direction. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.15–2.80 Å. Tl is bonded in a 6-coordinate geometry to four O and two equivalent Cl atoms. There are two shorter (2.18 Å) and two longer (2.32 Å) Tl–O bond lengths. Both Tl–Cl bond lengths are 3.01 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cl atom. The O–Cl bond length is 1.59 Å. In the second O site, O is bonded in a linear geometry to one Ca and one Cl atom. The O–Cl bond length is 1.52 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.49 Å. In the fourth O site, O is bonded in a trigonal planar geometry to one Ca and two equivalent Tl atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Tl, and one Cl atom. The O–Cl bond length is 1.67 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a distorted water-like geometry to one Tl and one O atom. In the third Cl site, Cl is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3Cl4O2F by Materials Project

Pb3O2Cl4F crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 4-coordinate geometry to one O, six Cl, and one F atom. The Pb–O bond length is 2.54 Å. There are a spread of Pb–Cl bond distances ranging from 2.81–3.11 Å. The Pb–F bond length is 2.70 Å. In the second Pb site, Pb is bonded in a 4-coordinate geometry to three O, three Cl, and one F atom. There are a spread of Pb–O bond distances ranging from 2.30–2.68 Å. There are a spread of Pb–Cl bond distances ranging from 3.10–3.22 Å. The Pb–F bond length is 2.58 Å. In the third Pb site, Pb is bonded in a 5-coordinate geometry to one O, three Cl, and two equivalent F atoms. The Pb–O bond length is 2.39 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.16 Å. There are one shorter (2.52 Å) and one longer (2.55 Å) Pb–F bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Pb and one Cl atom. The O–Cl bond length is 2.46 Å. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Pb atoms. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 4-coordinate geometry to four Pb atoms. In the second Cl site, Cl is bonded in a 1-coordinate geometry to four Pb and one O atom. In the third Cl site, Cl is bonded in a distorted water-like geometry to two Pb atoms. In the fourth Cl site, Cl is bonded in a 1-coordinate geometry to two equivalent Pb atoms. F is bonded to four Pb atoms to form edge-sharing FPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTlCl5O7 by Materials Project

(CaTlO4Cl5)2(O2)3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of four trioxirane molecules and one CaTlO4Cl5 sheet oriented in the (2, 0, -1) direction. In the CaTlO4Cl5 sheet, Ca is bonded in a distorted tetrahedral geometry to three O and one Cl atom. There are two shorter (2.19 Å) and one longer (2.28 Å) Ca–O bond lengths. The Ca–Cl bond length is 2.81 Å. Tl is bonded in a distorted rectangular see-saw-like geometry to four Cl atoms. There are two shorter (3.00 Å) and two longer (3.20 Å) Tl–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Cl atoms. Both O–Cl bond lengths are 2.02 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Cl atoms. Both O–Cl bond lengths are 1.74 Å. In the third O site, O is bonded in a linear geometry to one Ca and one Cl atom. The O–Cl bond length is 1.62 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two O atoms. In the second Cl site, Cl is bonded in a distorted single-bond geometry to one Tl and one O atom. In the third Cl site, Cl is bonded in a 3-coordinate geometry to one Ca and two equivalent Tl atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbZr6MnCl14 by Materials Project

RbZr6MnCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Rb–Cl bond distances ranging from 3.62–3.75 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form a mixture of corner and edge-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.40 Å. There are four shorter (2.58 Å) and one longer (3.20 Å) Zr–Cl bond lengths. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form a mixture of corner and edge-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.46 Å. There are a spread of Zr–Cl bond distances ranging from 2.58–2.71 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Zr atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one Rb and two equivalent Zr atoms. In the third Cl site, Cl is bonded in a bent 150 degrees geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to one Rb and three Zr atoms. In the fifth Cl site, Cl is bonded in a distorted L-shaped geometry to one Rb and two Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KZr6MnCl14 by Materials Project

KZr6MnCl14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of K–Cl bond distances ranging from 3.60–3.74 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to one Mn and five Cl atoms to form a mixture of distorted edge and corner-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.40 Å. There are four shorter (2.58 Å) and one longer (3.21 Å) Zr–Cl bond lengths. In the second Zr site, Zr is bonded to one Mn and five Cl atoms to form a mixture of edge and corner-sharing ZrMnCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. The Zr–Mn bond length is 2.46 Å. There are a spread of Zr–Cl bond distances ranging from 2.58–2.70 Å. Mn is bonded in an octahedral geometry to six Zr atoms. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two Zr atoms. In the second Cl site, Cl is bonded in a distorted L-shaped geometry to one K and two equivalent Zr atoms. In the third Cl site, Cl is bonded in a bent 150 degrees geometry to two equivalent Zr atoms. In the fourth Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to one K and three Zr atoms. In the fifth Cl site, Cl is bonded in a distorted L-shaped geometry to one K and two Zr atoms.

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