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Materials Data on KBiN(ClO)3 by Materials Project

KBiN(OCl)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to five O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.95–3.38 Å. There are a spread of K–Cl bond distances ranging from 3.32–3.44 Å. Bi3+ is bonded to two O2- and five Cl1- atoms to form a mixture of distorted corner and edge-sharing BiCl5O2 pentagonal bipyramids. There are one shorter (2.67 Å) and one longer (2.69 Å) Bi–O bond lengths. There are a spread of Bi–Cl bond distances ranging from 2.56–3.27 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Bi3+, and one N5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one N5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Bi3+ atom. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one K1+ and two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one K1+ and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeP4(ClO)13 by Materials Project

CeP4(OCl)13 is alpha structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CeP4(OCl)13 clusters. Ce is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ce–O bond distances ranging from 2.40–2.69 Å. There are four inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is one shorter (1.99 Å) and two longer (2.00 Å) P–Cl bond length. In the second P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. In the third P site, P is bonded in a tetrahedral geometry to two O and two Cl atoms. Both P–O bond lengths are 1.50 Å. There are one shorter (2.02 Å) and one longer (2.04 Å) P–Cl bond lengths. In the fourth P site, P is bonded in a tetrahedral geometry to one O and three Cl atoms. The P–O bond length is 1.48 Å. There are two shorter (1.99 Å) and one longer (2.01 Å) P–Cl bond lengths. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fifth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.50 Å. In the sixth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.49 Å. In the seventh O site, O is bonded in a distorted linear geometry to one Ce and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the ninth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.50 Å. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. In the eleventh O site, O is bonded in a distorted linear geometry to one Ce and one P atom. In the twelfth O site, O is bonded in a distorted water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.49 Å. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Ce and one P atom. There are thirteen inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one P atom. In the second Cl site, Cl is bonded in a single-bond geometry to one P atom. In the third Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the fifth Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the sixth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the seventh Cl site, Cl is bonded in a tetrahedral geometry to four O atoms. In the eighth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the ninth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the tenth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the eleventh Cl site, Cl is bonded in a single-bond geometry to one P atom. In the twelfth Cl site, Cl is bonded in a single-bond geometry to one P atom. In the thirteenth Cl site, Cl is bonded in a single-bond geometry to one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaH4(ClO)2 by Materials Project

BaH4(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four O2- and five Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.88–2.93 Å. There are a spread of Ba–Cl bond distances ranging from 3.17–3.39 Å. There are four 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 1.00 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 0.98 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Ba2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH4(ClO)2 by Materials Project

CaH4(OCl)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaH4(OCl)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form corner-sharing CaCl4O2 octahedra. The corner-sharing octahedral tilt angles are 61°. Both Ca–O bond lengths are 2.34 Å. All Ca–Cl bond lengths are 2.79 Å. There are two 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two H1+ atoms. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH8C4N8(ClO)2 by Materials Project

CuC4H8(N4O)2Cl2 is Cyanogen Chloride-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules and one CuC4H8(N4O)2 cluster. In the CuC4H8(N4O)2 cluster, Cu2+ is bonded in a square co-planar geometry to two equivalent N+2.50- and two equivalent O2- atoms. Both Cu–N bond lengths are 1.84 Å. Both Cu–O bond lengths are 1.80 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N+2.50- atoms. There is one shorter (1.18 Å) and one longer (1.27 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+2.50- atoms. There are a spread of C–N bond distances ranging from 1.33–1.36 Å. There are four inequivalent N+2.50- sites. In the first N+2.50- site, N+2.50- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C4+ atom. In the second N+2.50- site, N+2.50- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N+2.50- site, N+2.50- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+2.50- atom. O2- is bonded in a single-bond geometry to one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH6RuN(ClO)4 by Materials Project

(NaRuNH2O4Cl3)2(H2)3(HCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, six hydrogen molecules, and four NaRuNH2O4Cl3 clusters. In each NaRuNH2O4Cl3 cluster, Na1+ is bonded in a 4-coordinate geometry to two O2- and two Cl1- atoms. There are one shorter (2.26 Å) and one longer (3.07 Å) Na–O bond lengths. There are one shorter (2.68 Å) and one longer (2.82 Å) Na–Cl bond lengths. Ru2+ is bonded in a distorted T-shaped geometry to one H1+ and two Cl1- atoms. The Ru–H bond length is 1.56 Å. There are one shorter (2.26 Å) and one longer (2.37 Å) Ru–Cl bond lengths. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Ru2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Cl1- atom. The H–Cl bond length is 1.29 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Na1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one O2- atom. The O–O bond length is 1.24 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one N3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one Ru2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Na1+ and one H1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ru2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsHPb4(ClO)4 by Materials Project

Pb4AsH(OCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to one O2- and six Cl1- atoms. The Pb–O bond length is 2.39 Å. There are a spread of Pb–Cl bond distances ranging from 2.87–3.62 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.58 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.53 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.67 Å. There are a spread of Pb–Cl bond distances ranging from 3.20–3.40 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.49 Å. There are a spread of Pb–Cl bond distances ranging from 2.98–3.50 Å. As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.86 Å. H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.71 Å) H–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+, one As3+, and one Cl1- atom. The O–Cl bond length is 3.39 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one As3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one H1+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Pb2+ and one O2- atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three equivalent Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H18RuN5(ClO)2 by Materials Project

(RuN5H15O)2(H2O)2(HCl)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules, four hydrochloric acid molecules, four water molecules, and two RuN5H15O clusters. In each RuN5H15O cluster, Ru3+ is bonded to six N3- atoms to form edge-sharing RuN6 octahedra. There are a spread of Ru–N bond distances ranging from 2.03–2.17 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted water-like geometry to two equivalent Ru3+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.09 Å) N–H bond length. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Ru3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are fifteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.65 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnH4(ClO)2 by Materials Project

SnH2OCl2H2O crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four stannous chloride hydrate molecules and four water molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH18C4N10(ClO)2 by Materials Project

(CuH14(C2N5)2)2(H2O)2(H2OCl)2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrochloric acid molecules; two hydrochloric acid, monohydrate molecules; two water molecules; and two CuH14(C2N5)2 clusters. In each CuH14(C2N5)2 cluster, Cu2+ is bonded in a square co-planar geometry to four N3- atoms. There is one shorter (1.95 Å) and three longer (1.96 Å) Cu–N bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.38 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.37 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.38 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.31–1.37 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.05 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.02 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the eighth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.04 Å. In the ninth N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the tenth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Cu2+, one C4+, and one H1+ atom. The N–H bond length is 1.03 Å. There are fourteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8PtN2(ClO)2 by Materials Project

PtN2H8(OCl)2 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two azane;dichloroplatinum(2+);dihydrate molecules. Pt4+ is bonded in an octahedral geometry to two equivalent N3-, two O2-, and two Cl1- atoms. Both Pt–N bond lengths are 2.07 Å. There are one shorter (2.02 Å) and one longer (2.03 Å) Pt–O bond lengths. Both Pt–Cl bond lengths are 2.36 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There is one shorter (1.03 Å) and two longer (1.04 Å) N–H bond length. There are five 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 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pt4+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pt4+ and one H1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH18C4N8(ClO)4 by Materials Project

MnC4N8H18(OCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MnC4N8H18(OCl)4 clusters. Mn2+ is bonded in an octahedral geometry to two equivalent O2- and four Cl1- atoms. Both Mn–O bond lengths are 2.16 Å. There are two shorter (2.45 Å) and two longer (2.54 Å) Mn–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.36 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo3H9Br3(ClO)4 by Materials Project

Mo3Br3Cl4H9O4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrogen tetrahydrate molecules and two Mo3Br3Cl4 clusters. In each Mo3Br3Cl4 cluster, there are three inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form edge-sharing MoBrCl4 square pyramids. The Mo–Br bond length is 2.65 Å. There are a spread of Mo–Cl bond distances ranging from 2.57–2.62 Å. In the second Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form edge-sharing MoBrCl4 square pyramids. The Mo–Br bond length is 2.63 Å. There are a spread of Mo–Cl bond distances ranging from 2.57–2.63 Å. In the third Mo2+ site, Mo2+ is bonded to one Br1- and four Cl1- atoms to form distorted edge-sharing MoBrCl4 trigonal bipyramids. The Mo–Br bond length is 2.58 Å. There are a spread of Mo–Cl bond distances ranging from 2.69–2.81 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Mo2+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Mo2+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH18C4N8(ClO)4 by Materials Project

CoC4N8H18(OCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoC4N8H18(OCl)4 clusters. Co2+ is bonded in an octahedral geometry to two equivalent O2- and four Cl1- atoms. Both Co–O bond lengths are 2.15 Å. There are two shorter (2.38 Å) and two longer (2.54 Å) Co–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.36 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. 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 N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd4NiH20(ClO)10 by Materials Project

NiCd4H16(O4Cl5)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and two NiCd4H16(O4Cl5)2 sheets oriented in the (0, 1, 0) direction. In each NiCd4H16(O4Cl5)2 sheet, Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are four shorter (2.07 Å) and two longer (2.11 Å) Ni–O bond lengths. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six Cl1- atoms to form edge-sharing CdCl6 octahedra. There are a spread of Cd–Cl bond distances ranging from 2.58–2.71 Å. In the second Cd2+ site, Cd2+ is bonded to one O2- and five Cl1- atoms to form edge-sharing CdCl5O octahedra. The Cd–O bond length is 2.41 Å. There are a spread of Cd–Cl bond distances ranging from 2.60–2.83 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 0.98 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 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.99 Å. The H–Cl bond length is 2.11 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Cd2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Cd2+ and one H1+ atom. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Cd2+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Cd2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two Cd2+ atoms. In the fifth Cl1- site, Cl1- is bonded in an L-shaped geometry to two Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(ClO)2 by Materials Project

Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent O2- and one Cl1- atom. There are two shorter (2.59 Å) and two longer (2.61 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted rectangular see-saw-like geometry to two equivalent O2- and two Cl1- atoms. Both Ba–O bond lengths are 2.41 Å. There are one shorter (3.22 Å) and one longer (3.27 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent O2- and five Cl1- atoms. Both Ba–O bond lengths are 2.48 Å. There are a spread of Ba–Cl bond distances ranging from 3.33–3.58 Å. O2- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing OBa4 tetrahedra. There are two 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 3-coordinate geometry to three Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdCuH8(ClO)4 by Materials Project

CuCdH4(OCl2)2(H2O)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two water molecules and one CuCdH4(OCl2)2 sheet oriented in the (0, 1, 0) direction. In the CuCdH4(OCl2)2 sheet, Cu2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted CuCl4O2 octahedra that share corners with four equivalent CdCl6 octahedra and edges with two equivalent CuCl4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. Both Cu–O bond lengths are 1.97 Å. There are two shorter (2.32 Å) and two longer (2.90 Å) Cu–Cl bond lengths. Cd2+ is bonded to six Cl1- atoms to form CdCl6 octahedra that share corners with four equivalent CuCl4O2 octahedra and edges with two equivalent CdCl6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cd–Cl bond distances ranging from 2.64–2.70 Å. There are two 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 1.00 Å. O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Cd2+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(ClO)2 by Materials Project

Ba3(OCl)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- and three equivalent Cl1- atoms. There are two shorter (2.60 Å) and two longer (2.62 Å) Ba–O bond lengths. There are one shorter (3.58 Å) and two longer (3.71 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to two equivalent O2- and three equivalent Cl1- atoms. Both Ba–O bond lengths are 2.39 Å. There are one shorter (3.24 Å) and two longer (3.84 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Ba–O bond lengths are 2.44 Å. There are a spread of Ba–Cl bond distances ranging from 3.18–3.61 Å. O2- is bonded to four Ba2+ atoms to form a mixture of corner and edge-sharing OBa4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a trigonal planar geometry to three equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗