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DOE OSTI2020

Materials Data on CsNa2H4Cl3O2 by Materials Project

CsNa2H4O2Cl3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (3.45 Å) and one longer (3.46 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to two Cl1- atoms. There are one shorter (3.42 Å) and one longer (3.46 Å) Cs–Cl bond lengths. There are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are one shorter (2.40 Å) and one longer (2.45 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.81–2.98 Å. In the second Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are one shorter (2.39 Å) and one longer (2.42 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.81–2.90 Å. In the third Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of distorted corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 2–70°. Both Na–O bond lengths are 2.41 Å. There are a spread of Na–Cl bond distances ranging from 2.87–3.01 Å. In the fourth Na1+ site, Na1+ is bonded to two O2- and four Cl1- atoms to form a mixture of distorted corner and face-sharing NaCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 1–69°. There are one shorter (2.39 Å) and one longer (2.40 Å) Na–O bond lengths. There are a spread of Na–Cl bond distances ranging from 2.80–3.09 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Na1+ atoms. In the fifth Cl1- site, Cl1- is bonded to two Cs1+ and four Na1+ atoms to form distorted corner-sharing ClCs2Na4 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two Cs1+ and four Na1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb6Cl13 by Materials Project

Yb6Cl13 is Baddeleyite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Yb+2.17+ sites. In the first Yb+2.17+ site, Yb+2.17+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.74–2.87 Å. In the second Yb+2.17+ site, Yb+2.17+ is bonded in a 7-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.73–3.31 Å. In the third Yb+2.17+ site, Yb+2.17+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.75–2.86 Å. In the fourth Yb+2.17+ site, Yb+2.17+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.78–2.92 Å. In the fifth Yb+2.17+ site, Yb+2.17+ is bonded to seven Cl1- atoms to form a mixture of distorted corner and edge-sharing YbCl7 pentagonal bipyramids. There are a spread of Yb–Cl bond distances ranging from 2.76–2.95 Å. In the sixth Yb+2.17+ site, Yb+2.17+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Yb–Cl bond distances ranging from 2.73–3.20 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Yb+2.17+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.17+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Yb+2.17+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Yb+2.17+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.17+ atoms. In the sixth Cl1- site, Cl1- is bonded to four Yb+2.17+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.17+ atoms. In the eighth Cl1- site, Cl1- is bonded to four Yb+2.17+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Yb+2.17+ atoms. In the tenth Cl1- site, Cl1- is bonded to four Yb+2.17+ atoms to form a mixture of distorted corner and edge-sharing ClYb4 tetrahedra. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Yb+2.17+ atoms. In the twelfth Cl1- site, Cl1- is bonded to four Yb+2.17+ atoms to form a mixture of corner and edge-sharing ClYb4 tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Yb+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cd4P6H10(ClO8)3 by Materials Project

Na3Cd4P6H10(O8Cl)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–3.05 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.47 Å. There are one shorter (2.93 Å) and one longer (3.08 Å) Na–Cl bond lengths. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Na–O bond distances ranging from 2.32–2.64 Å. The Na–Cl bond length is 2.93 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.44 Å. There are one shorter (2.62 Å) and one longer (2.65 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Cd–O bond distances ranging from 2.08–2.27 Å. In the third Cd2+ site, Cd2+ is bonded in a distorted trigonal pyramidal geometry to three O2- and one Cl1- atom. There are a spread of Cd–O bond distances ranging from 2.19–2.27 Å. The Cd–Cl bond length is 2.55 Å. In the fourth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Cd–O bond distances ranging from 2.27–2.75 Å. The Cd–Cl bond length is 2.53 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.50 Å) and two longer (1.52 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. The P–H bond length is 1.42 Å. There is one shorter (1.49 Å) and one longer (1.50 Å) P–O bond length. In the third P5+ site, P5+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.74 Å. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. The P–H bond length is 1.43 Å. There is one shorter (1.51 Å) and one longer (1.54 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.44 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cd2+, and one O2- atom. The O–O bond length is 1.50 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one P5+, and one O2- atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Cd2+, and one Cl1- atom. The O–Cl bond length is 1.63 Å. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one O2- atom. The O–O bond length is 1.56 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Cd2+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Cd2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one P5+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Cd2+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+, one P5+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+, one P5+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Cd2+ and one P5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Na1+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal pyramidal geometry to two Na1+ and two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2LaCl7 by Materials Project

Sr2LaCl7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.90–2.99 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.96–3.20 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.93–3.19 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 2.93–3.53 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.76–2.86 Å. In the second La3+ site, La3+ is bonded in a pentagonal pyramidal geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.75–2.88 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to one Sr2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a trigonal planar geometry to two Sr2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to one Sr2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Sr2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sr2+ and one La3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sr2+ and one La3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Sr2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLaCl5 by Materials Project

BaLaCl5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.24–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.10–3.68 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.03–3.55 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.76–3.30 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.73–3.14 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.79–3.11 Å. There are fifteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two La3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Ba2+ and two equivalent La3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two La3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of edge and corner-sharing ClBa2La2 tetrahedra. In the ninth Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing ClBa2La2 tetrahedra. In the tenth Cl1- site, Cl1- is bonded to two Ba2+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing ClBa2La2 tetrahedra. In the eleventh Cl1- site, Cl1- is bonded to two Ba2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing ClBa2La2 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two La3+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one Ba2+ and one La3+ atom. In the fifteenth Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two La3+ atoms to form a mixture of distorted edge and corner-sharing ClBa2La2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2LaCl7 by Materials Project

Ba2LaCl7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.11–3.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.69 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.09–3.57 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.09–3.89 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.72–2.83 Å. In the second La3+ site, La3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of La–Cl bond distances ranging from 2.71–2.82 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Ba2+ and one La3+ atom. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one La3+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Ba2+ and one La3+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one La3+ atom. In the ninth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Ba2+ and one La3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Ba2+ and one La3+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Ba2+ and one La3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(ClO)2 by Materials Project

Ba3(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.47 Å) and one longer (2.49 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.16–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.69 Å. There are a spread of Ba–Cl bond distances ranging from 3.38–3.78 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.52–2.65 Å. There are a spread of Ba–Cl bond distances ranging from 3.32–3.55 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.52–2.64 Å. There are a spread of Ba–Cl bond distances ranging from 3.42–3.87 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two O2- and four Cl1- atoms. There are one shorter (2.51 Å) and one longer (2.54 Å) Ba–O bond lengths. There are a spread of Ba–Cl bond distances ranging from 3.26–3.56 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.50–2.65 Å. There are a spread of Ba–Cl bond distances ranging from 3.27–3.41 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. In the second O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the third O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Ga2Cl2O5 by Materials Project

Sr3Ga2O5Cl2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.87 Å. There are a spread of Sr–Cl bond distances ranging from 3.14–3.50 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.89 Å. There are a spread of Sr–Cl bond distances ranging from 3.14–3.47 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.51 Å. There are a spread of Sr–Cl bond distances ranging from 3.14–3.28 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.73 Å. There are a spread of Sr–Cl bond distances ranging from 3.03–3.59 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.51 Å. There are a spread of Sr–Cl bond distances ranging from 3.13–3.30 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.72 Å. There are a spread of Sr–Cl bond distances ranging from 3.03–3.61 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded to three Sr2+ and one Ga3+ atom to form distorted corner-sharing OSr3Ga tetrahedra. In the third O2- site, O2- is bonded to three Sr2+ and one Ga3+ atom to form distorted corner-sharing OSr3Ga tetrahedra. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded to three Sr2+ and one Ga3+ atom to form distorted corner-sharing OSr3Ga tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Ga3+ atoms. In the tenth O2- site, O2- is bonded to three Sr2+ and one Ga3+ atom to form distorted corner-sharing OSr3Ga tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to six Sr2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to six Sr2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2HgCl4 by Materials Project

Cs2HgCl4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–4.01 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.55–3.71 Å. In the third Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–4.15 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–4.03 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.48–2.58 Å. In the second Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.51–2.55 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Hg2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Hg2+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Hg2+ atom. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+ and one Hg2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ClF5 by Materials Project

ClF5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four ClF5 clusters. Cl is bonded in a square pyramidal geometry to five F atoms. There are a spread of Cl–F bond distances ranging from 1.63–1.75 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In the third F site, F is bonded in a single-bond geometry to one Cl atom. In the fourth F site, F is bonded in a single-bond geometry to one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Si3Pb10(ClO12)2 by Materials Project

Cr3Pb10Si3(O12Cl)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.66 Å) and one longer (1.69 Å) Cr–O bond length. In the third Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. There are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.17 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.40–3.14 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.77 Å. Both Pb–Cl bond lengths are 3.14 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.07 Å. Both Pb–Cl bond lengths are 3.20 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.25–3.12 Å. Both Pb–Cl bond lengths are 3.22 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.88 Å. Both Pb–Cl bond lengths are 3.28 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.79 Å. Both Pb–Cl bond lengths are 3.23 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.74 Å. Both Pb–Cl bond lengths are 3.13 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. All Si–O bond lengths are 1.66 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.66 Å) and two longer (1.67 Å) Si–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and three Pb2+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Pb2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and three Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and two equivalent Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one Si4+ atom. Cl1- is bonded in a 6-coordinate geometry to six Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Cu3Cl8O by Materials Project

Rb3Cu3OCl8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.92 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.93 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and four Cl1- atoms. The Cu–O bond length is 1.90 Å. There are a spread of Cu–Cl bond distances ranging from 2.24–3.03 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.26–2.95 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.89 Å. There are a spread of Cu–Cl bond distances ranging from 2.24–2.95 Å. O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.33+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Cu+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and three Cu+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Rb1+ and one Cu+2.33+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and two Cu+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Cu+2.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu+2.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and two Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo6H10N2Cl14O by Materials Project

(Mo3Cl7)2(NH4)2H2O crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of four ammonium molecules, two water molecules, and two Mo3Cl7 clusters. In each Mo3Cl7 cluster, there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted see-saw-like geometry to four Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.48–2.92 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.41–2.61 Å. In the third Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form edge-sharing MoCl5 square pyramids. There are a spread of Mo–Cl bond distances ranging from 2.40–2.65 Å. In the fourth Mo2+ site, Mo2+ is bonded in a distorted see-saw-like geometry to four Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.49–2.95 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (2.46 Å) and two longer (2.55 Å) Mo–Cl bond lengths. In the sixth Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.45–2.58 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo6H10N2Cl14O by Materials Project

(Mo3Cl7)2(NH4)2H2O crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of eight ammonium molecules, four water molecules, and four Mo3Cl7 clusters. In each Mo3Cl7 cluster, there are six inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.47 Å) and two longer (2.54 Å) Mo–Cl bond lengths. In the second Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.44–3.11 Å. In the third Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.41–2.53 Å. In the fourth Mo2+ site, Mo2+ is bonded in a square pyramidal geometry to five Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.45–2.54 Å. In the fifth Mo2+ site, Mo2+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Mo–Cl bond distances ranging from 2.46–2.55 Å. In the sixth Mo2+ site, Mo2+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are one shorter (2.44 Å) and two longer (2.55 Å) Mo–Cl bond lengths. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three Mo2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to three Mo2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S3N3Cl3O by Materials Project

N3S3OCl3 is alpha boron-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight N3S3OCl3 clusters. In four of the N3S3OCl3 clusters, there are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. In the second N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.62 Å) N–S bond length. In the third N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 2.16 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 2.16 Å. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to two N+3.67+, one O2-, and one Cl1- atom. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.05 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In four of the N3S3OCl3 clusters, there are three inequivalent N+3.67+ sites. In the first N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.61 Å. In the second N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.62 Å) N–S bond length. In the third N+3.67+ site, N+3.67+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.63 Å) N–S bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 2.14 Å. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two N+3.67+ and one Cl1- atom. The S–Cl bond length is 2.14 Å. In the third S2- site, S2- is bonded in a distorted tetrahedral geometry to two N+3.67+, one O2-, and one Cl1- atom. The S–O bond length is 1.43 Å. The S–Cl bond length is 2.05 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs5CoAgCl8 by Materials Project

Cs5CoAgCl8 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–3.91 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.44–3.71 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.43–3.75 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.44–3.70 Å. Co2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are one shorter (2.26 Å) and three longer (2.27 Å) Co–Cl bond lengths. Ag1+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Ag–Cl bond distances ranging from 2.43–3.49 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to six Cs1+ and one Ag1+ atom. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Ag1+ atoms. In the third Cl1- site, Cl1- is bonded to six Cs1+ atoms to form a mixture of distorted edge and corner-sharing ClCs6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. In the fourth Cl1- site, Cl1- is bonded to five Cs1+ and one Ag1+ atom to form distorted ClCs5Ag octahedra that share corners with six equivalent ClCs5Ag octahedra, a cornercorner with one ClCs6 pentagonal pyramid, and an edgeedge with one ClCs6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 1–42°. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Cs1+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCl7 by Materials Project

NaCl7 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional and consists of one hydrochloric acid molecule and one NaCl6 framework. In the NaCl6 framework, Na is bonded to twelve equivalent Cl atoms to form edge-sharing NaCl12 cuboctahedra. All Na–Cl bond lengths are 3.24 Å. Cl is bonded in a 3-coordinate geometry to two equivalent Na and one Cl atom. The Cl–Cl bond length is 2.05 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbZr6BCl15 by Materials Project

RbZr6BCl15 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.46–3.61 Å. There are five inequivalent Zr+2.83+ sites. In the first Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.32 Å. There are four shorter (2.55 Å) and one longer (2.67 Å) Zr–Cl bond lengths. In the second Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. The Zr–B bond length is 2.32 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.76 Å. In the third Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. The Zr–B bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.68 Å. In the fourth Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedral tilt angles are 0°. The Zr–B bond length is 2.31 Å. There are four shorter (2.57 Å) and one longer (2.66 Å) Zr–Cl bond lengths. In the fifth Zr+2.83+ site, Zr+2.83+ is bonded to one B3- and five Cl1- atoms to form a mixture of edge and corner-sharing ZrBCl5 octahedra. The corner-sharing octahedra tilt angles range from 0–48°. The Zr–B bond length is 2.37 Å. There are a spread of Zr–Cl bond distances ranging from 2.55–2.68 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. In the second B3- site, B3- is bonded in an octahedral geometry to six Zr+2.83+ atoms. There are eleven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Rb1+ and two equivalent Zr+2.83+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted linear geometry to two equivalent Rb1+ and two Zr+2.83+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms. In the fourth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms. In the seventh Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Zr+2.83+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Zr+2.83+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Rb1+ and two Zr+2.83+ atoms.

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