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DOE OSTI2020

Materials Data on Sb2H6CS(ClO)6 by Materials Project

CH3Sb2H3S(OCl)6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four methane molecules and two Sb2H3S(OCl)6 ribbons oriented in the (0, 1, 0) direction. In each Sb2H3S(OCl)6 ribbon, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are two shorter (2.02 Å) and one longer (2.21 Å) Sb–O bond lengths. There are a spread of Sb–Cl bond distances ranging from 2.34–2.37 Å. In the second Sb5+ site, Sb5+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are two shorter (2.03 Å) and one longer (2.20 Å) Sb–O bond lengths. There are two shorter (2.35 Å) and one longer (2.36 Å) Sb–Cl bond lengths. In the third Sb5+ site, Sb5+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.20 Å. There are a spread of Sb–Cl bond distances ranging from 2.34–2.37 Å. In the fourth Sb5+ site, Sb5+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are two shorter (2.02 Å) and one longer (2.22 Å) Sb–O bond lengths. There are a spread of Sb–Cl bond distances ranging from 2.34–2.36 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.61 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.51 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.51 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sb5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sb5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sb5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sb5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one S2- atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KBa2V2ClO7 by Materials Project

KBa2V2O7Cl crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.83 Å) and six longer (3.04 Å) K–O bond lengths. The K–Cl bond length is 3.09 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to nine O2- and three equivalent Cl1- atoms to form distorted BaCl3O9 cuboctahedra that share edges with six equivalent BaCl3O9 cuboctahedra and edges with six VO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.92–3.40 Å. All Ba–Cl bond lengths are 3.40 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.76 Å) and six longer (3.06 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.14 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and edges with three equivalent BaCl3O9 cuboctahedra. There is three shorter (1.72 Å) and one longer (1.82 Å) V–O bond length. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and edges with three equivalent BaCl3O9 cuboctahedra. There is three shorter (1.72 Å) and one longer (1.82 Å) V–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+, two V5+, and three equivalent Cl1- atoms. All O–Cl bond lengths are 3.40 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, three Ba2+, and one V5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two Ba2+, and one V5+ atom. Cl1- is bonded in a 8-coordinate geometry to one K1+, four Ba2+, and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3B5W8Cl2O13 by Materials Project

(W)2Ca3W6B5O13Cl2 crystallizes in the monoclinic Pc space group. The structure is two-dimensional and consists of four wolfram molecules and one Ca3W6B5O13Cl2 sheet oriented in the (0, 1, 0) direction. In the Ca3W6B5O13Cl2 sheet, there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.18–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.60 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.58 Å. There are six inequivalent W+2.38+ sites. In the first W+2.38+ site, W+2.38+ is bonded in a single-bond geometry to one O2- atom. The W–O bond length is 2.16 Å. In the second W+2.38+ site, W+2.38+ is bonded in an L-shaped geometry to one O2- and one Cl1- atom. The W–O bond length is 2.00 Å. The W–Cl bond length is 2.59 Å. In the third W+2.38+ site, W+2.38+ is bonded in a water-like geometry to one O2- and one Cl1- atom. The W–O bond length is 2.09 Å. The W–Cl bond length is 2.53 Å. In the fourth W+2.38+ site, W+2.38+ is bonded in a bent 150 degrees geometry to one O2- and one Cl1- atom. The W–O bond length is 2.05 Å. The W–Cl bond length is 2.45 Å. In the fifth W+2.38+ site, W+2.38+ is bonded in a bent 120 degrees geometry to one O2- and one Cl1- atom. The W–O bond length is 2.01 Å. The W–Cl bond length is 2.53 Å. In the sixth W+2.38+ site, W+2.38+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.96 Å) and one longer (1.98 Å) W–O bond length. There are five inequivalent B+0.60+ sites. In the first B+0.60+ site, B+0.60+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.41–1.57 Å. In the second B+0.60+ site, B+0.60+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.45–1.56 Å. In the third B+0.60+ site, B+0.60+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fourth B+0.60+ site, B+0.60+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.41 Å. In the fifth B+0.60+ site, B+0.60+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.35 Å) and one longer (1.42 Å) B–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one W+2.38+, and one B+0.60+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one B+0.60+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B+0.60+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two W+2.38+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B+0.60+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+, one W+2.38+, and one B+0.60+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ca2+ and one W+2.38+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B+0.60+ atoms. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+, one W+2.38+, and one B+0.60+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+, one W+2.38+, and one B+0.60+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B+0.60+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B+0.60+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B+0.60+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two W+2.38+ atoms. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two W+2.38+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3NaFeCl6 by Materials Project

K3NaFeCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five Cl1- atoms to form distorted KCl5 trigonal bipyramids that share corners with two equivalent KCl6 octahedra, edges with two equivalent KCl6 octahedra, and edges with two equivalent KCl5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–83°. There are a spread of K–Cl bond distances ranging from 2.90–3.51 Å. In the second K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 octahedra that share corners with four equivalent KCl5 trigonal bipyramids, edges with two equivalent KCl6 octahedra, and edges with four equivalent KCl5 trigonal bipyramids. There are a spread of K–Cl bond distances ranging from 3.03–3.37 Å. Na1+ is bonded in a distorted rectangular see-saw-like geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.64–3.50 Å. Fe2+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. There are two shorter (2.39 Å) and two longer (2.42 Å) Fe–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four K1+ atoms. In the second Cl1- site, Cl1- is bonded to three K1+ and two equivalent Na1+ atoms to form a mixture of distorted edge, corner, and face-sharing ClK3Na2 trigonal bipyramids. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Na1+, and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(NCl)3 by Materials Project

Al(N2Cl)2Al(NCl2)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Al(N2Cl)2 ribbon oriented in the (1, 0, 0) direction and one Al(NCl2)2 ribbon oriented in the (1, 0, 0) direction. In the Al(N2Cl)2 ribbon, Al3+ is bonded in a distorted octahedral geometry to four N and two equivalent Cl1- atoms. There is two shorter (1.90 Å) and two longer (1.95 Å) Al–N bond length. Both Al–Cl bond lengths are 2.75 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted bent 120 degrees geometry to one Al3+ and one Cl1- atom. The N–Cl bond length is 1.60 Å. In the second N site, N is bonded in a single-bond geometry to one Al3+ atom. Cl1- is bonded in a distorted water-like geometry to one Al3+ and one N atom. In the Al(NCl2)2 ribbon, Al3+ is bonded in a distorted octahedral geometry to two equivalent N and four Cl1- atoms. Both Al–N bond lengths are 1.93 Å. There are two shorter (2.20 Å) and two longer (2.75 Å) Al–Cl bond lengths. N is bonded in a 2-coordinate geometry to one Al3+ and one Cl1- atom. The N–Cl bond length is 1.61 Å. There are two 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 bent 120 degrees geometry to one Al3+ and one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb7(ClO4)2 by Materials Project

Pb7(O4Cl)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Pb+2.57+ sites. In the first Pb+2.57+ site, Pb+2.57+ is bonded in a distorted trigonal bipyramidal geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.13–2.22 Å. The Pb–Cl bond length is 2.53 Å. In the second Pb+2.57+ site, Pb+2.57+ is bonded in a 7-coordinate geometry to five O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.98 Å. There are one shorter (3.20 Å) and one longer (3.32 Å) Pb–Cl bond lengths. In the third Pb+2.57+ site, Pb+2.57+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.35 Å. In the fourth Pb+2.57+ site, Pb+2.57+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.47 Å. In the fifth Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.26–2.71 Å. The Pb–Cl bond length is 2.90 Å. In the sixth Pb+2.57+ site, Pb+2.57+ is bonded in a 5-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.33–2.66 Å. The Pb–Cl bond length is 3.01 Å. In the seventh Pb+2.57+ site, Pb+2.57+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.09–2.13 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+2.57+ atoms. In the third O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb+2.57+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb+2.57+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Pb+2.57+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two Pb+2.57+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Pb+2.57+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb+2.57+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Pb+2.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RhC8N4Cl7 by Materials Project

RhC8N4Cl7 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two RhC8N4Cl7 ribbons oriented in the (0, 1, 0) direction. Rh3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Rh–Cl bond distances ranging from 2.31–2.45 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.25 Å. The C–Cl bond length is 2.01 Å. In the second C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.26 Å. The C–Cl bond length is 2.11 Å. In the third C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 Å. In the fourth C2+ site, C2+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.32 Å. The C–Cl bond length is 1.72 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two C2+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to two C2+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Rh3+ atom. In the second Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent C2+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Rh3+ and one C2+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Rh3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2Se5Cl7 by Materials Project

Bi2Cl7(Se)5 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is two-dimensional and consists of forty selenium molecules and two Bi2Cl7 sheets oriented in the (0, 0, 1) direction. In each Bi2Cl7 sheet, there are four inequivalent Bi+2.50+ sites. In the first Bi+2.50+ site, Bi+2.50+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.53–3.32 Å. In the second Bi+2.50+ site, Bi+2.50+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.20 Å. In the third Bi+2.50+ site, Bi+2.50+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.56–3.13 Å. In the fourth Bi+2.50+ site, Bi+2.50+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.52–3.40 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.50+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+2.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+2.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Bi+2.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+2.50+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Bi+2.50+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Bi+2.50+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.50+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.50+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Bi+2.50+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te8RuCl2 by Materials Project

RuTe8Cl2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ru6+ is bonded in an octahedral geometry to six Te+0.50- atoms. There are four shorter (2.67 Å) and two longer (2.68 Å) Ru–Te bond lengths. There are four inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to one Ru6+, two Te+0.50-, and two Cl1- atoms. There are one shorter (2.79 Å) and one longer (2.88 Å) Te–Te bond lengths. There are one shorter (3.12 Å) and one longer (4.01 Å) Te–Cl bond lengths. In the second Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to one Ru6+, two Te+0.50-, and three Cl1- atoms. There are one shorter (2.89 Å) and one longer (2.91 Å) Te–Te bond lengths. There are a spread of Te–Cl bond distances ranging from 3.31–3.94 Å. In the third Te+0.50- site, Te+0.50- is bonded in a 5-coordinate geometry to one Ru6+, two Te+0.50-, and three Cl1- atoms. The Te–Te bond length is 2.82 Å. There are a spread of Te–Cl bond distances ranging from 3.33–3.92 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 4-coordinate geometry to two Te+0.50- and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.79–4.09 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to twelve Te+0.50- atoms. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to twelve Te+0.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrNd10Se12(Cl2O9)4 by Materials Project

SrNd10Se12(O9Cl2)4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.61 Å. There are a spread of Sr–Cl bond distances ranging from 3.07–3.26 Å. There are ten inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.46 Å. In the second Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.80 Å. In the third Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.75 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.81 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.48–2.74 Å. In the sixth Nd3+ site, Nd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.51–2.69 Å. In the seventh Nd3+ site, Nd3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Nd–O bond distances ranging from 2.49–2.67 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.47 Å. There are a spread of Nd–Cl bond distances ranging from 2.88–3.13 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.47 Å. There are a spread of Nd–Cl bond distances ranging from 2.95–3.04 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.48 Å. There are a spread of Nd–Cl bond distances ranging from 2.87–3.14 Å. There are twelve inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.76 Å. In the fourth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the fifth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the sixth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.76 Å. In the seventh Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the eighth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.75 Å) Se–O bond length. In the ninth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the tenth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.75 Å. In the eleventh Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. In the twelfth Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Nd3+, and one Se4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Nd3+, and one Se4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+, one Nd3+, and one Se4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nd3+ and one Se4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, two Nd3+, and one Se4+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Nd3+ and one Se4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Nd3+ and one Se4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Se4+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Sr2+ and one Nd3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Nd3+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to one Sr2+ and one Nd3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Nd3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Sr2+ and one Nd3+ atom. In the sixth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Nd3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted linear geometry to one Sr2+ and one Nd3+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted linear geometry to two Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLu(NbCl3)6 by Materials Project

KLuNb6Cl18 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with three equivalent LuCl6 octahedra, corners with six NbCl5 square pyramids, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–Cl bond distances ranging from 3.50–3.58 Å. Lu3+ is bonded to six Cl1- atoms to form LuCl6 octahedra that share corners with three equivalent KCl12 cuboctahedra and corners with six NbCl5 square pyramids. There are three shorter (2.59 Å) and three longer (2.65 Å) Lu–Cl bond lengths. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one LuCl6 octahedra, corners with four NbCl5 square pyramids, and an edgeedge with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.71 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one LuCl6 octahedra, corners with four NbCl5 square pyramids, and a faceface with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.72 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+, one Lu3+, and one Nb+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCl3 by Materials Project

CrCl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CrCl3 sheets oriented in the (0, 1, 0) direction. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a distorted rectangular see-saw-like geometry to four Cl1- atoms. There are two shorter (2.16 Å) and two longer (2.46 Å) Cr–Cl bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–Cl bond distances ranging from 2.21–2.41 Å. In the third Cr3+ site, Cr3+ is bonded to six Cl1- atoms to form corner-sharing CrCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four shorter (2.38 Å) and two longer (2.51 Å) Cr–Cl bond lengths. In the fourth Cr3+ site, Cr3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.35 Å) and two longer (2.44 Å) Cr–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cr3+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Cr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Cr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a linear geometry to two Cr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2NCl3 by Materials Project

B2NCl3 crystallizes in the tetragonal P4_12_12 space group. The structure is zero-dimensional and consists of four dichloro-[2,4,6-trichloro-3,5-bis(dichloroboranyl)-1,3,5,2,4,6-triazatriborinan-1-yl]borane molecules. there are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to two equivalent N3- and one Cl1- atom. Both B–N bond lengths are 1.44 Å. The B–Cl bond length is 1.77 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to one N3- and two equivalent Cl1- atoms. The B–N bond length is 1.48 Å. Both B–Cl bond lengths are 1.75 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to two N3- and one Cl1- atom. Both B–N bond lengths are 1.44 Å. The B–Cl bond length is 1.77 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to one N3- and two Cl1- atoms. The B–N bond length is 1.48 Å. Both B–Cl bond lengths are 1.75 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three B3+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P5N6(Cl4O)2 by Materials Project

P5N6(OCl4)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two P5N6(OCl4)2 clusters. there are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one N+2.17-, one O2-, and two Cl1- atoms to form corner-sharing PNCl2O tetrahedra. The P–N bond length is 1.59 Å. The P–O bond length is 1.48 Å. There are one shorter (2.05 Å) and one longer (2.08 Å) P–Cl bond lengths. In the second P5+ site, P5+ is bonded in a 4-coordinate geometry to four N+2.17- atoms. There are a spread of P–N bond distances ranging from 1.56–1.77 Å. In the third P5+ site, P5+ is bonded to two N+2.17- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.64 Å) P–N bond length. There is one shorter (1.98 Å) and one longer (2.00 Å) P–Cl bond length. In the fourth P5+ site, P5+ is bonded to one N+2.17-, one O2-, and two Cl1- atoms to form corner-sharing PNCl2O tetrahedra. The P–N bond length is 1.58 Å. The P–O bond length is 1.49 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) P–Cl bond lengths. In the fifth P5+ site, P5+ is bonded to two N+2.17- and two Cl1- atoms to form corner-sharing PN2Cl2 tetrahedra. There is one shorter (1.59 Å) and one longer (1.63 Å) P–N bond length. There is one shorter (1.98 Å) and one longer (1.99 Å) P–Cl bond length. There are six inequivalent N+2.17- sites. In the first N+2.17- site, N+2.17- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the second N+2.17- site, N+2.17- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third N+2.17- site, N+2.17- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fourth N+2.17- site, N+2.17- is bonded in a 1-coordinate geometry to one P5+ and one N+2.17- atom. The N–N bond length is 1.24 Å. In the fifth N+2.17- site, N+2.17- is bonded in a 1-coordinate geometry to one P5+, one N+2.17-, and one O2- atom. The N–O bond length is 3.00 Å. In the sixth N+2.17- site, N+2.17- is bonded in a bent 120 degrees geometry to two P5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ and one N+2.17- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Eu7Cl34 by Materials Project

Ba8Eu7Cl34 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Ba–Cl bond distances ranging from 3.12–3.66 Å. There are three inequivalent Eu+2.57+ sites. In the first Eu+2.57+ site, Eu+2.57+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All Eu–Cl bond lengths are 2.97 Å. In the second Eu+2.57+ site, Eu+2.57+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (2.91 Å) and four longer (2.94 Å) Eu–Cl bond lengths. In the third Eu+2.57+ site, Eu+2.57+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Eu–Cl bond distances ranging from 2.79–2.96 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two Eu+2.57+ atoms to form a mixture of corner and edge-sharing ClBa2Eu2 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent Ba2+ atoms to form ClBa4 tetrahedra that share corners with twelve ClBa2Eu2 tetrahedra and edges with six ClBa3Eu tetrahedra. In the third Cl1- site, Cl1- is bonded to three equivalent Ba2+ and one Eu+2.57+ atom to form distorted ClBa3Eu tetrahedra that share corners with eleven ClBa2Eu2 tetrahedra and edges with five ClBa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Eu+2.57+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two equivalent Eu+2.57+ atoms. In the sixth Cl1- site, Cl1- is bonded to two equivalent Ba2+ and two equivalent Eu+2.57+ atoms to form a mixture of corner and edge-sharing ClBa2Eu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu5B3ClO9 by Materials Project

Eu5B3O9Cl crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are four inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 9-coordinate geometry to seven O2- and two equivalent Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.54–2.89 Å. Both Eu–Cl bond lengths are 3.13 Å. In the second Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Eu–O bond distances ranging from 2.41–3.01 Å. There are one shorter (2.89 Å) and one longer (3.22 Å) Eu–Cl bond lengths. In the third Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.49–2.84 Å. In the fourth Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.59–2.87 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to five Eu2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Eu2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Eu2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to five Eu2+, one B3+, and one Cl1- atom. The O–Cl bond length is 3.21 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Eu2+, one B3+, and two equivalent Cl1- atoms. There are one shorter (3.25 Å) and one longer (3.28 Å) O–Cl bond lengths. Cl1- is bonded in a 2-coordinate geometry to six Eu2+ and six O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KY(NbCl3)6 by Materials Project

KY(NbCl3)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with three equivalent YCl6 octahedra, corners with six NbCl5 square pyramids, edges with three equivalent NbCl5 square pyramids, and faces with three equivalent NbCl5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of K–Cl bond distances ranging from 3.53–3.62 Å. Y3+ is bonded to six Cl1- atoms to form YCl6 octahedra that share corners with three equivalent KCl12 cuboctahedra and corners with six NbCl5 square pyramids. There are three shorter (2.66 Å) and three longer (2.71 Å) Y–Cl bond lengths. There are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one YCl6 octahedra, corners with four NbCl5 square pyramids, and a faceface with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Nb–Cl bond distances ranging from 2.46–2.72 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form NbCl5 square pyramids that share a cornercorner with one KCl12 cuboctahedra, a cornercorner with one YCl6 octahedra, corners with four NbCl5 square pyramids, and an edgeedge with one KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Nb–Cl bond distances ranging from 2.47–2.71 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one Nb+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two Nb+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+, one Y3+, and one Nb+2.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4Cl13F7 by Materials Project

Sb4Cl13F7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Sb4Cl13F7 cluster. there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are one shorter (2.32 Å) and two longer (2.33 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.90–2.14 Å. In the second Sb5+ site, Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two shorter (2.32 Å) and one longer (2.33 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.90–2.13 Å. In the third Sb5+ site, Sb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing SbCl4F2 octahedra. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.32 Å) and three longer (2.33 Å) Sb–Cl bond lengths. There are one shorter (2.17 Å) and one longer (2.19 Å) Sb–F bond lengths. In the fourth Sb5+ site, Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. All Sb–Cl bond lengths are 2.32 Å. There are a spread of Sb–F bond distances ranging from 1.91–2.13 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Sb5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Sb5+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two Sb5+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two Sb5+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

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