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DOE OSTI2020

Materials Data on Na8Be3Si9(ClO12)2 by Materials Project

Na8Be3Si9(O12Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.48 Å. The Na–Cl bond length is 2.84 Å. In the second Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form NaClO3 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.49 Å. The Na–Cl bond length is 2.84 Å. In the third Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with five SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. The Na–Cl bond length is 2.72 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.29–2.75 Å. The Na–Cl bond length is 2.73 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.29–2.71 Å. The Na–Cl bond length is 2.71 Å. In the sixth Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form NaClO3 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.55 Å. The Na–Cl bond length is 2.81 Å. In the seventh Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.30–2.48 Å. The Na–Cl bond length is 2.82 Å. In the eighth Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with five SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. The Na–Cl bond length is 2.72 Å. There are three inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four NaClO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Be–O bond length. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three NaClO3 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.65 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with three NaClO3 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.63–1.66 Å. There are nine inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three SiO4 tetrahedra, and corners with four NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with four NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three NaClO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with two NaClO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one BeO4 tetrahedra, corners with three NaClO3 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two BeO4 tetrahedra, and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with three NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two BeO4 tetrahedra, corners with two SiO4 tetrahedra, and corners with three NaClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Be2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Be2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Be2+, and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four Na1+ atoms. In the second Cl1- site, Cl1- is bonded in a tetrahedral geometry to four Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Li2Al3Si3ClO12 by Materials Project

Na2Li2Al3Si3O12Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are two shorter (2.34 Å) and one longer (2.36 Å) Na–O bond lengths. The Na–Cl bond length is 2.73 Å. In the second Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. The Na–Cl bond length is 2.73 Å. In the third Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. The Na–Cl bond length is 2.73 Å. In the fourth Na1+ site, Na1+ is bonded to three O2- and one Cl1- atom to form distorted NaClO3 tetrahedra that share a cornercorner with one NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.33–2.36 Å. The Na–Cl bond length is 2.73 Å. There are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share a cornercorner with one LiClO3 tetrahedra, corners with two NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are one shorter (2.03 Å) and two longer (2.07 Å) Li–O bond lengths. The Li–Cl bond length is 2.65 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share a cornercorner with one LiClO3 tetrahedra, corners with two NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. The Li–Cl bond length is 2.65 Å. In the third Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share a cornercorner with one LiClO3 tetrahedra, corners with two NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.03–2.08 Å. The Li–Cl bond length is 2.65 Å. In the fourth Li1+ site, Li1+ is bonded to three O2- and one Cl1- atom to form LiClO3 tetrahedra that share a cornercorner with one LiClO3 tetrahedra, corners with two NaClO3 tetrahedra, corners with three AlO4 tetrahedra, and corners with three SiO4 tetrahedra. There are one shorter (2.03 Å) and two longer (2.07 Å) Li–O bond lengths. The Li–Cl bond length is 2.65 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four LiClO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.77 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four NaClO3 tetrahedra and corners with four SiO4 tetrahedra. All Al–O bond lengths are 1.76 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiClO3 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two NaClO3 tetrahedra, corners with two LiClO3 tetrahedra, and corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four NaClO3 tetrahedra and corners with four AlO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to two Na1+ and two Li1+ atoms. In the second Cl1- site, Cl1- is bonded in a tetrahedral geometry to two Na1+ and two Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8Cl2O11 by Materials Project

Sb8O11Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sb8O11Cl2 sheet oriented in the (1, 0, 0) direction. there are sixteen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.26 Å. The Sb–Cl bond length is 3.22 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.36 Å. The Sb–Cl bond length is 3.09 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.25 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.13 Å. The Sb–Cl bond length is 2.80 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.63 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. The Sb–Cl bond length is 3.26 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.28 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. The Sb–Cl bond length is 2.82 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.31 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.31 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.35 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.97 Å) and two longer (2.01 Å) Sb–O bond length. In the thirteenth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.41 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.64 Å. The Sb–Cl bond length is 3.05 Å. In the fifteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.08 Å. The Sb–Cl bond length is 3.00 Å. In the sixteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.44 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ and one Cl1- atom. The O–Cl bond length is 3.18 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Sb3+ and one O2- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Al2Cl2O5 by Materials Project

Sr3Al2O5Cl2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.54 Å. There are a spread of Sr–Cl bond distances ranging from 3.11–3.31 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.54 Å. There are a spread of Sr–Cl bond distances ranging from 3.11–3.39 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.54 Å. There are a spread of Sr–Cl bond distances ranging from 3.11–3.40 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.78 Å) Al–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Al3+, and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the second O2- site, O2- is bonded to three Sr2+, one Al3+, and one Cl1- atom to form distorted corner-sharing OSr3AlCl tetrahedra. The O–Cl bond length is 3.02 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Al3+, and one Cl1- atom. The O–Cl bond length is 3.34 Å. In the fourth O2- site, O2- is bonded to three Sr2+, one Al3+, and one Cl1- atom to form distorted corner-sharing OSr3AlCl tetrahedra. The O–Cl bond length is 3.06 Å. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, two Al3+, and one Cl1- atom. The O–Cl bond length is 3.28 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to six Sr2+ and four O2- atoms. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to six Sr2+ and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgHg3As2Cl3 by Materials Project

AgHg3As2Cl3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Cl1- atoms to form distorted AgCl4 trigonal pyramids that share corners with four HgAs2Cl4 octahedra and edges with four HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are two shorter (2.49 Å) and two longer (2.91 Å) Ag–Cl bond lengths. In the second Ag1+ site, Ag1+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Ag–Cl bond distances ranging from 2.50–2.86 Å. There are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with six HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, edges with two HgAs2Cl4 octahedra, and an edgeedge with one AgCl4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 0–88°. Both Hg–As bond lengths are 2.57 Å. There are a spread of Hg–Cl bond distances ranging from 3.16–3.27 Å. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two equivalent As2- and four Cl1- atoms. Both Hg–As bond lengths are 2.58 Å. There are two shorter (2.84 Å) and two longer (3.49 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As2- and two Cl1- atoms. There are one shorter (2.57 Å) and one longer (2.58 Å) Hg–As bond lengths. There are one shorter (2.83 Å) and one longer (2.95 Å) Hg–Cl bond lengths. In the fourth Hg2+ site, Hg2+ is bonded to two As2- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with six HgAs2Cl4 octahedra, corners with two AsHg3As tetrahedra, a cornercorner with one AgCl4 trigonal pyramid, and edges with two HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–88°. Both Hg–As bond lengths are 2.56 Å. There are a spread of Hg–Cl bond distances ranging from 3.11–3.44 Å. In the fifth Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with six HgAs2Cl4 octahedra, corners with two equivalent AsHg3As tetrahedra, corners with two equivalent AgCl4 trigonal pyramids, and edges with two equivalent HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 27–87°. Both Hg–As bond lengths are 2.55 Å. There are two shorter (3.26 Å) and two longer (3.30 Å) Hg–Cl bond lengths. In the sixth Hg2+ site, Hg2+ is bonded to two equivalent As2- and four Cl1- atoms to form HgAs2Cl4 octahedra that share corners with six HgAs2Cl4 octahedra, corners with two equivalent AsHg3As tetrahedra, edges with two equivalent HgAs2Cl4 octahedra, and edges with two equivalent AgCl4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–87°. Both Hg–As bond lengths are 2.57 Å. There are two shorter (3.17 Å) and two longer (3.22 Å) Hg–Cl bond lengths. There are three inequivalent As2- sites. In the first As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share corners with two HgAs2Cl4 octahedra, corners with three AsHg3As tetrahedra, and an edgeedge with one ClAg2Hg4 octahedra. The corner-sharing octahedra tilt angles range from 72–74°. The As–As bond length is 2.43 Å. In the second As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one ClAg2Hg4 octahedra, corners with two HgAs2Cl4 octahedra, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 72–80°. The As–As bond length is 2.44 Å. In the third As2- site, As2- is bonded to three Hg2+ and one As2- atom to form AsHg3As tetrahedra that share a cornercorner with one ClAg2Hg4 octahedra, corners with two HgAs2Cl4 octahedra, and corners with three AsHg3As tetrahedra. The corner-sharing octahedra tilt angles range from 73–81°. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Ag1+ and three Hg2+ atoms. In the second Cl1- site, Cl1- is bonded to two equivalent Ag1+ and four Hg2+ atoms to form ClAg2Hg4 octahedra that share corners with four AsHg3As tetrahedra and edges with two equivalent AsHg3As tetrahedra. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Ag1+ and three Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ag1+ and four Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Ag1+ and four Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr8(BCl)7 by Materials Project

Pr8(BCl)7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Pr+3.50+ sites. In the first Pr+3.50+ site, Pr+3.50+ is bonded in a 7-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.61–3.01 Å. There are a spread of Pr–Cl bond distances ranging from 2.92–3.26 Å. In the second Pr+3.50+ site, Pr+3.50+ is bonded in a 7-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.62–3.00 Å. There are a spread of Pr–Cl bond distances ranging from 2.91–3.26 Å. In the third Pr+3.50+ site, Pr+3.50+ is bonded to one B3- and five Cl1- atoms to form distorted PrBCl5 pentagonal pyramids that share corners with two BPr4B3 pentagonal bipyramids and an edgeedge with one PrBCl5 pentagonal pyramid. The Pr–B bond length is 2.66 Å. There are a spread of Pr–Cl bond distances ranging from 2.88–3.03 Å. In the fourth Pr+3.50+ site, Pr+3.50+ is bonded in a 6-coordinate geometry to one B3- and five Cl1- atoms. The Pr–B bond length is 2.49 Å. There are a spread of Pr–Cl bond distances ranging from 2.88–3.03 Å. In the fifth Pr+3.50+ site, Pr+3.50+ is bonded in a 9-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.63–2.94 Å. There are a spread of Pr–Cl bond distances ranging from 3.13–3.28 Å. In the sixth Pr+3.50+ site, Pr+3.50+ is bonded in a 9-coordinate geometry to six B3- and three Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.71–2.74 Å. There are one shorter (2.97 Å) and two longer (3.06 Å) Pr–Cl bond lengths. In the seventh Pr+3.50+ site, Pr+3.50+ is bonded in a 7-coordinate geometry to eight B3- and three Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.70–3.06 Å. There are one shorter (2.96 Å) and two longer (3.15 Å) Pr–Cl bond lengths. In the eighth Pr+3.50+ site, Pr+3.50+ is bonded in a 9-coordinate geometry to five B3- and four Cl1- atoms. There are a spread of Pr–B bond distances ranging from 2.63–2.93 Å. There are a spread of Pr–Cl bond distances ranging from 3.13–3.35 Å. There are seven inequivalent B3- sites. In the first B3- site, B3- is bonded in a 5-coordinate geometry to six Pr+3.50+ and three B3- atoms. There are a spread of B–B bond distances ranging from 1.68–1.96 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to six Pr+3.50+ and three B3- atoms. There is one shorter (1.68 Å) and one longer (1.90 Å) B–B bond length. In the third B3- site, B3- is bonded to four Pr+3.50+ and three B3- atoms to form distorted BPr4B3 pentagonal bipyramids that share a cornercorner with one PrBCl5 pentagonal pyramid, an edgeedge with one BPr5B octahedra, edges with two BPr4B3 pentagonal bipyramids, and a faceface with one BPr4B3 pentagonal bipyramid. There is one shorter (1.64 Å) and one longer (1.74 Å) B–B bond length. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to five Pr+3.50+ and two B3- atoms. The B–B bond length is 1.74 Å. In the fifth B3- site, B3- is bonded to five Pr+3.50+ and one B3- atom to form edge-sharing BPr5B octahedra. The B–B bond length is 1.74 Å. In the sixth B3- site, B3- is bonded in a 3-coordinate geometry to six Pr+3.50+ and three B3- atoms. In the seventh B3- site, B3- is bonded to four Pr+3.50+ and three B3- atoms to form distorted BPr4B3 pentagonal bipyramids that share a cornercorner with one PrBCl5 pentagonal pyramid, an edgeedge with one BPr5B octahedra, edges with two BPr4B3 pentagonal bipyramids, and a faceface with one BPr4B3 pentagonal bipyramid. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr+3.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pr+3.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr+3.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr+3.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi8AsAuCl9 by Materials Project

AuBi8AsCl9 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one AuBi8AsCl9 sheet oriented in the (1, 0, 2) direction. Au1- is bonded in a 6-coordinate geometry to five Bi+1.62+ and one As3- atom. There are two shorter (2.92 Å) and three longer (2.93 Å) Au–Bi bond lengths. The Au–As bond length is 2.58 Å. There are eight inequivalent Bi+1.62+ sites. In the first Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Cl1- atoms. There are one shorter (3.21 Å) and one longer (3.34 Å) Bi–Cl bond lengths. In the second Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Cl1- atoms. There are one shorter (3.24 Å) and one longer (3.38 Å) Bi–Cl bond lengths. In the third Bi+1.62+ site, Bi+1.62+ is bonded in a 3-coordinate geometry to one Au1- and two Cl1- atoms. There are one shorter (3.31 Å) and one longer (3.40 Å) Bi–Cl bond lengths. In the fourth Bi+1.62+ site, Bi+1.62+ is bonded in a distorted T-shaped geometry to one Au1- and two Cl1- atoms. There are one shorter (3.30 Å) and one longer (3.36 Å) Bi–Cl bond lengths. In the fifth Bi+1.62+ site, Bi+1.62+ is bonded in a 5-coordinate geometry to one As3- and four Cl1- atoms. The Bi–As bond length is 2.77 Å. There are a spread of Bi–Cl bond distances ranging from 2.68–2.90 Å. In the sixth Bi+1.62+ site, Bi+1.62+ is bonded to one As3- and four Cl1- atoms to form distorted edge-sharing BiAsCl4 square pyramids. The Bi–As bond length is 2.77 Å. There are a spread of Bi–Cl bond distances ranging from 2.70–2.86 Å. In the seventh Bi+1.62+ site, Bi+1.62+ is bonded in a distorted L-shaped geometry to one Au1- and one Cl1- atom. The Bi–Cl bond length is 3.20 Å. In the eighth Bi+1.62+ site, Bi+1.62+ is bonded to one As3- and four Cl1- atoms to form distorted edge-sharing BiAsCl4 square pyramids. The Bi–As bond length is 2.76 Å. There are a spread of Bi–Cl bond distances ranging from 2.67–2.93 Å. As3- is bonded in a distorted tetrahedral geometry to one Au1- and three Bi+1.62+ atoms. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Bi+1.62+ atoms. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Bi+1.62+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Bi+1.62+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Bi+1.62+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two Bi+1.62+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Bi+1.62+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Bi+1.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAuCl4 by Materials Project

NaAuCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to seven Cl1- atoms to form distorted corner-sharing NaCl7 pentagonal bipyramids. There are a spread of Na–Cl bond distances ranging from 2.95–3.09 Å. In the second Na1+ site, Na1+ is bonded to seven Cl1- atoms to form distorted corner-sharing NaCl7 pentagonal bipyramids. There are a spread of Na–Cl bond distances ranging from 2.89–3.15 Å. In the third Na1+ site, Na1+ is bonded to seven Cl1- atoms to form distorted corner-sharing NaCl7 pentagonal bipyramids. There are a spread of Na–Cl bond distances ranging from 2.94–3.10 Å. In the fourth Na1+ site, Na1+ is bonded to seven Cl1- atoms to form distorted corner-sharing NaCl7 pentagonal bipyramids. There are a spread of Na–Cl bond distances ranging from 2.86–3.27 Å. There are four inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are one shorter (2.32 Å) and three longer (2.33 Å) Au–Cl bond lengths. In the second Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.31–2.33 Å. In the third Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.32 Å) and two longer (2.33 Å) Au–Cl bond lengths. In the fourth Au3+ site, Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are three shorter (2.32 Å) and one longer (2.33 Å) Au–Cl bond lengths. There are sixteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the fourth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Na1+ and one Au3+ atom. In the fifth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to two Na1+ and one Au3+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the ninth Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Na1+ and one Au3+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Na1+ and one Au3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Na1+ and one Au3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a water-like geometry to one Na1+ and one Au3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ atom. In the sixteenth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Na1+ and one Au3+ 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 ten inequivalent Ag1+ sites. In the first 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 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.41 Å. The Ag–Cl bond length is 2.76 Å. In the second Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Cl1- atom. There are one shorter (3.01 Å) and one longer (3.12 Å) Ag–Ag bond lengths. There are one shorter (2.80 Å) and one longer (2.83 Å) Ag–Te bond lengths. The Ag–Cl bond length is 2.81 Å. In the third Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to two Ag1+, two Te2-, and one Cl1- atom. There are one shorter (3.01 Å) and one longer (3.12 Å) Ag–Ag bond lengths. There are one shorter (2.80 Å) and one longer (2.83 Å) Ag–Te bond lengths. The Ag–Cl bond length is 2.81 Å. In the fourth 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 3.01 Å. There are a spread of Ag–Te bond distances ranging from 2.77–2.92 Å. The Ag–Cl bond length is 3.06 Å. In the fifth 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 2.92 Å. There are a spread of Ag–Te bond distances ranging from 2.86–3.40 Å. The Ag–Cl bond length is 2.76 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to six Ag1+ and three Te2- atoms. Both Ag–Ag bond lengths are 2.94 Å. There are one shorter (2.86 Å) and two longer (2.99 Å) Ag–Te bond lengths. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, and two Cl1- atoms. There are one shorter (2.80 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.73 Å) and one longer (3.03 Å) Ag–Cl bond lengths. In the eighth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, two Te2-, and two Cl1- atoms. There are one shorter (2.80 Å) and one longer (2.85 Å) Ag–Te bond lengths. There are one shorter (2.73 Å) and one longer (3.02 Å) Ag–Cl bond lengths. In the ninth Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to four 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 2.83–3.18 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to one Ag1+, three Te2-, and one Cl1- atom. There are a spread of Ag–Te bond distances ranging from 2.78–2.92 Å. The Ag–Cl bond length is 3.06 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to eight Ag1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi6Cl7 by Materials Project

BiBi11Cl14 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional and consists of four bismuth molecules and one Bi11Cl14 framework. In the Bi11Cl14 framework, there are eight inequivalent Bi+1.17+ sites. In the first Bi+1.17+ site, Bi+1.17+ is bonded in a pentagonal bipyramidal geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.62–3.06 Å. In the second Bi+1.17+ site, Bi+1.17+ is bonded to six Cl1- atoms to form edge-sharing BiCl6 octahedra. There are a spread of Bi–Cl bond distances ranging from 2.62–2.92 Å. In the third Bi+1.17+ site, Bi+1.17+ is bonded in a single-bond geometry to one Cl1- atom. The Bi–Cl bond length is 3.27 Å. In the fourth Bi+1.17+ site, Bi+1.17+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.64–3.32 Å. In the fifth Bi+1.17+ site, Bi+1.17+ is bonded in a 4-coordinate geometry to four equivalent Cl1- atoms. There are two shorter (3.41 Å) and two longer (3.46 Å) Bi–Cl bond lengths. In the sixth Bi+1.17+ site, Bi+1.17+ is bonded in a distorted single-bond geometry to three Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 3.14–3.44 Å. In the seventh Bi+1.17+ site, Bi+1.17+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 3.38–3.48 Å. In the eighth Bi+1.17+ site, Bi+1.17+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 3.38–3.47 Å. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+1.17+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to three Bi+1.17+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Bi+1.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Bi+1.17+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi+1.17+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Bi+1.17+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Bi+1.17+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi+1.17+ atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to two Bi+1.17+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Bi+1.17+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi+1.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlC3(NCl2)3 by Materials Project

AlC3(NCl2)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four AlC3(NCl2)3 clusters. In two of the AlC3(NCl2)3 clusters, Al3+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The Al–N bond length is 2.06 Å. There are one shorter (2.13 Å) and two longer (2.14 Å) Al–Cl bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–Cl bond length is 1.69 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–Cl bond length is 1.69 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both C–N bond lengths are 1.34 Å. The C–Cl bond length is 1.69 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In two of the AlC3(NCl2)3 clusters, Al3+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The Al–N bond length is 2.09 Å. There are two shorter (2.13 Å) and one longer (2.15 Å) Al–Cl bond lengths. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both C–N bond lengths are 1.34 Å. The C–Cl bond length is 1.69 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–Cl bond length is 1.69 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. There is one shorter (1.32 Å) and one longer (1.37 Å) C–N bond length. The C–Cl bond length is 1.69 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Al3+ and two C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4C5Cl2 by Materials Project

La4C5Cl2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Cl1- atoms. There are a spread of La–C bond distances ranging from 2.50–2.84 Å. There are one shorter (2.99 Å) and one longer (3.03 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.46–2.75 Å. There are a spread of La–Cl bond distances ranging from 3.03–3.14 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.55–2.77 Å. There are a spread of La–Cl bond distances ranging from 3.02–3.16 Å. In the fourth La3+ site, La3+ is bonded in a 1-coordinate geometry to nine C2- and one Cl1- atom. There are a spread of La–C bond distances ranging from 2.53–2.90 Å. The La–Cl bond length is 3.54 Å. In the fifth La3+ site, La3+ is bonded in a 1-coordinate geometry to nine C2- and one Cl1- atom. There are a spread of La–C bond distances ranging from 2.54–2.89 Å. The La–Cl bond length is 3.51 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to six C2- and two equivalent Cl1- atoms. There are a spread of La–C bond distances ranging from 2.51–2.84 Å. There are one shorter (3.00 Å) and one longer (3.02 Å) La–Cl bond lengths. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to five C2- and three Cl1- atoms. There are a spread of La–C bond distances ranging from 2.56–2.76 Å. There are a spread of La–Cl bond distances ranging from 3.04–3.16 Å. In the eighth La3+ site, La3+ is bonded to five C2- and three Cl1- atoms to form distorted LaC5Cl3 hexagonal bipyramids that share corners with three CLa5C octahedra and faces with two equivalent LaC5Cl3 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–105°. There are a spread of La–C bond distances ranging from 2.46–2.76 Å. There are a spread of La–Cl bond distances ranging from 3.03–3.14 Å. There are ten inequivalent C2- sites. In the first C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.31 Å. In the second C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.33 Å. In the third C2- site, C2- is bonded in a 6-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.34 Å. In the fourth C2- site, C2- is bonded in a 6-coordinate geometry to five La3+ and one C2- atom. In the fifth C2- site, C2- is bonded to five La3+ and one C2- atom to form a mixture of distorted edge and corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 21°. In the sixth C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. The C–C bond length is 1.33 Å. In the seventh C2- site, C2- is bonded to five La3+ and one C2- atom to form a mixture of distorted edge and corner-sharing CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. The C–C bond length is 1.31 Å. In the eighth C2- site, C2- is bonded in a 2-coordinate geometry to five La3+ and one C2- atom. In the ninth C2- site, C2- is bonded to five La3+ and one C2- atom to form distorted CLa5C octahedra that share a cornercorner with one LaC5Cl3 hexagonal bipyramid, corners with two equivalent CLa5C octahedra, and edges with five CLa5C octahedra. The corner-sharing octahedral tilt angles are 21°. In the tenth C2- site, C2- is bonded to five La3+ and one C2- atom to form distorted CLa5C octahedra that share corners with two equivalent LaC5Cl3 hexagonal bipyramids, corners with two equivalent CLa5C octahedra, and edges with five CLa5C octahedra. The corner-sharing octahedral tilt angles are 22°. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to five La3+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to four La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As4Pb8Cl6O11 by Materials Project

Pb8OCl6(As2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.70 Å. There are a spread of Pb–Cl bond distances ranging from 3.12–3.33 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.62 Å. There are a spread of Pb–Cl bond distances ranging from 3.18–3.49 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. Both Pb–O bond lengths are 2.29 Å. There are a spread of Pb–Cl bond distances ranging from 2.77–3.65 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted pentagonal pyramidal geometry to two O2- and four Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.52 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.63–3.41 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.40–2.88 Å. The Pb–Cl bond length is 2.77 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.20–2.88 Å. The Pb–Cl bond length is 2.93 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.13–2.68 Å. There are one shorter (3.15 Å) and one longer (3.18 Å) Pb–Cl bond lengths. In the eighth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.26 Å) and one longer (2.31 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.75–3.53 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.85 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.84 Å) As–O bond length. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.83 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pb2+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Pb2+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and two As3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Pb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Nd5Cl15 by Materials Project

Na3Nd5Cl15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.89–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.84–3.38 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.88–3.03 Å. There are five inequivalent Nd+2.40+ sites. In the first Nd+2.40+ site, Nd+2.40+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.87–3.18 Å. In the second Nd+2.40+ site, Nd+2.40+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.92–3.17 Å. In the third Nd+2.40+ site, Nd+2.40+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.91–3.17 Å. In the fourth Nd+2.40+ site, Nd+2.40+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.87–3.17 Å. In the fifth Nd+2.40+ site, Nd+2.40+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Nd–Cl bond distances ranging from 2.90–3.16 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the second Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the third Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the fifth Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Nd+2.40+ atoms. In the eleventh Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra. In the fourteenth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two Na1+ and three Nd+2.40+ atoms. In the fifteenth Cl1- site, Cl1- is bonded to one Na1+ and three Nd+2.40+ atoms to form a mixture of distorted corner and edge-sharing ClNaNd3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPbCl3 by Materials Project

TlPbCl3 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 2.95–3.40 Å. In the second Tl1+ site, Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.00–3.56 Å. In the third Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.34–3.52 Å. There are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.91–3.09 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 3.06–3.13 Å. In the third Pb2+ site, Pb2+ is bonded to seven Cl1- atoms to form distorted edge-sharing PbCl7 pentagonal bipyramids. There are a spread of Pb–Cl bond distances ranging from 2.73–3.22 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to eight Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.76–3.39 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Pb–Cl bond distances ranging from 2.83–3.11 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Tl1+ and three Pb2+ atoms to form distorted ClTl3Pb3 octahedra that share corners with two equivalent ClTl3Pb3 octahedra, a cornercorner with one ClTl2Pb2 tetrahedra, an edgeedge with one ClTl3Pb3 octahedra, an edgeedge with one ClTl2Pb2 tetrahedra, and a faceface with one ClTl3Pb3 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Tl1+ and two Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent Tl1+ and one Pb2+ atom. In the fourth Cl1- site, Cl1- is bonded in a T-shaped geometry to two equivalent Tl1+ and one Pb2+ atom. In the fifth Cl1- site, Cl1- is bonded to two equivalent Tl1+ and two Pb2+ atoms to form distorted ClTl2Pb2 tetrahedra that share corners with two equivalent ClTl3Pb3 octahedra, edges with two equivalent ClTl3Pb3 octahedra, and an edgeedge with one ClTl2Pb2 tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Tl1+ and three Pb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Tl1+ and three Pb2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three Tl1+ and three Pb2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5Te3H4NCl18 by Materials Project

Rb5(TeCl6)3NH4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional and consists of one ammonium molecule and one Rb5(TeCl6)3 framework. In the Rb5(TeCl6)3 framework, there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with three equivalent RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with six RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the third Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, faces with six RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the fourth Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve RbCl12 cuboctahedra, faces with three equivalent RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. In the fifth Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with nine RbCl12 cuboctahedra, faces with six RbCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Rb–Cl bond lengths are 3.71 Å. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with five RbCl12 cuboctahedra. All Te–Cl bond lengths are 2.57 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with eight RbCl12 cuboctahedra. All Te–Cl bond lengths are 2.57 Å. In the third Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with seven RbCl12 cuboctahedra. All Te–Cl bond lengths are 2.57 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Rb1+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Rb1+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5Te3H4NCl18 by Materials Project

Cs5(TeCl6)3NH4 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional and consists of one ammonium molecule and one Cs5(TeCl6)3 framework. In the Cs5(TeCl6)3 framework, there are five inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with three equivalent CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. In the third Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve CsCl12 cuboctahedra, faces with three equivalent CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. All Cs–Cl bond lengths are 3.76 Å. In the fourth Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. There are nine shorter (3.76 Å) and three longer (3.77 Å) Cs–Cl bond lengths. In the fifth Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with nine CsCl12 cuboctahedra, faces with six CsCl12 cuboctahedra, and faces with four TeCl6 octahedra. There are nine shorter (3.76 Å) and three longer (3.77 Å) Cs–Cl bond lengths. There are three inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with five CsCl12 cuboctahedra. All Te–Cl bond lengths are 2.58 Å. In the second Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with eight CsCl12 cuboctahedra. All Te–Cl bond lengths are 2.58 Å. In the third Te4+ site, Te4+ is bonded to six Cl1- atoms to form TeCl6 octahedra that share faces with seven CsCl12 cuboctahedra. All Te–Cl bond lengths are 2.58 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Te4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and one Te4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Te4+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3(Bi5Cl9)2 by Materials Project

Nb3Bi7Cl18(Bi)3 crystallizes in the trigonal P3 space group. The structure is one-dimensional and consists of six bismuth molecules and one Nb3Bi7Cl18 ribbon oriented in the (0, 0, 1) direction. In the Nb3Bi7Cl18 ribbon, there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.37–2.51 Å. In the second Nb2+ site, Nb2+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.38–2.50 Å. There are six inequivalent Bi+1.20+ sites. In the first Bi+1.20+ site, Bi+1.20+ is bonded in a trigonal planar geometry to three equivalent Cl1- atoms. All Bi–Cl bond lengths are 2.87 Å. In the second Bi+1.20+ site, Bi+1.20+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are three shorter (2.88 Å) and three longer (3.35 Å) Bi–Cl bond lengths. In the third Bi+1.20+ site, Bi+1.20+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.40 Å) and one longer (3.42 Å) Bi–Cl bond lengths. In the fourth Bi+1.20+ site, Bi+1.20+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Bi–Cl bond lengths. In the fifth Bi+1.20+ site, Bi+1.20+ is bonded in a distorted bent 120 degrees geometry to two Cl1- atoms. There are one shorter (3.42 Å) and one longer (3.43 Å) Bi–Cl bond lengths. In the sixth Bi+1.20+ site, Bi+1.20+ is bonded in a bent 120 degrees geometry to two Cl1- atoms. Both Bi–Cl bond lengths are 3.43 Å. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Nb2+ and one Bi+1.20+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and one Bi+1.20+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Nb2+ and one Bi+1.20+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ and two Bi+1.20+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb2+ atom.

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