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DOE OSTI2020

Materials Data on NaClO3 by Materials Project

NaClO3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Na is bonded to six equivalent O atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are three shorter (2.46 Å) and three longer (2.54 Å) Na–O bond lengths. O is bonded in a trigonal planar geometry to two equivalent Na and one Cl atom. The O–Cl bond length is 1.51 Å. Cl is bonded in a trigonal non-coplanar geometry to three equivalent O atoms.

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Materials Data on Li5CrCl8 by Materials Project

Li5CrCl8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent LiCl6 octahedra, edges with two equivalent CrCl6 octahedra, and edges with six LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Li–Cl bond distances ranging from 2.50–2.68 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with two equivalent CrCl6 octahedra and edges with eight equivalent LiCl6 octahedra. There are two shorter (2.54 Å) and four longer (2.58 Å) Li–Cl bond lengths. Cr3+ is bonded to six Cl1- atoms to form CrCl6 octahedra that share edges with ten LiCl6 octahedra. All Cr–Cl bond lengths are 2.37 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Cr3+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent Li1+ and one Cr3+ atom to form a mixture of edge and corner-sharing ClLi4Cr square pyramids. In the third Cl1- site, Cl1- is bonded to five Li1+ atoms to form a mixture of edge and corner-sharing ClLi5 square pyramids.

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Materials Data on K4CdCl6 by Materials Project

K4CdCl6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All K–Cl bond lengths are 3.13 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight equivalent Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.28–3.46 Å. Cd2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Cd–Cl bond lengths are 2.68 Å. Cl1- is bonded to five K1+ and one Cd2+ atom to form a mixture of distorted corner, edge, and face-sharing ClK5Cd octahedra. The corner-sharing octahedra tilt angles range from 0–65°.

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Materials Data on Hg2ClO by Materials Project

Hg2OCl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Hg+1.50+ sites. In the first Hg+1.50+ site, Hg+1.50+ is bonded in a 3-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. There are one shorter (2.30 Å) and one longer (2.56 Å) Hg–O bond lengths. There are one shorter (2.61 Å) and one longer (3.31 Å) Hg–Cl bond lengths. In the second Hg+1.50+ site, Hg+1.50+ is bonded in a 2-coordinate geometry to two equivalent O2- and two equivalent Cl1- atoms. Both Hg–O bond lengths are 2.32 Å. Both Hg–Cl bond lengths are 2.89 Å. In the third Hg+1.50+ site, Hg+1.50+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Cl1- atoms. Both Hg–O bond lengths are 2.07 Å. There are two shorter (3.25 Å) and two longer (3.40 Å) Hg–Cl bond lengths. O2- is bonded to four Hg+1.50+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. Cl1- is bonded in a 2-coordinate geometry to five Hg+1.50+ atoms.

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Materials Data on Li2ZnCl4 by Materials Project

Li2ZnCl4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with four equivalent LiCl6 octahedra, corners with two equivalent ZnCl4 tetrahedra, edges with four LiCl6 octahedra, and edges with two equivalent ZnCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Li–Cl bond distances ranging from 2.56–2.64 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with eight LiCl6 octahedra, corners with four equivalent ZnCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and an edgeedge with one ZnCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Li–Cl bond distances ranging from 2.55–2.75 Å. Zn2+ is bonded to four Cl1- atoms to form ZnCl4 tetrahedra that share corners with six LiCl6 octahedra and edges with three LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Zn–Cl bond distances ranging from 2.26–2.32 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded to three Li1+ and one Zn2+ atom to form distorted corner-sharing ClLi3Zn trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom.

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Materials Data on CsAuCl3 by Materials Project

CsAuCl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent AuCl6 octahedra. There are four shorter (3.83 Å) and eight longer (3.92 Å) Cs–Cl bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six Cl1- atoms to form AuCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. There are two shorter (2.32 Å) and four longer (3.01 Å) Au–Cl bond lengths. In the second Au2+ site, Au2+ is bonded in a distorted square co-planar geometry to four equivalent Cl1- atoms. All Au–Cl bond lengths are 2.36 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Au2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Au2+ atoms.

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Materials Data on Na3InCl6 by Materials Project

Na3InCl6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with three equivalent InCl6 octahedra, corners with six equivalent NaCl6 octahedra, edges with three equivalent NaCl6 pentagonal pyramids, and a faceface with one InCl6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are three shorter (2.80 Å) and three longer (2.97 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with twelve equivalent NaCl6 pentagonal pyramids and edges with three equivalent InCl6 octahedra. All Na–Cl bond lengths are 2.85 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent NaCl6 pentagonal pyramids, edges with three equivalent NaCl6 octahedra, and faces with two equivalent NaCl6 pentagonal pyramids. All In–Cl bond lengths are 2.56 Å. Cl1- is bonded in a distorted see-saw-like geometry to three Na1+ and one In3+ atom.

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Materials Data on Ba7(ClF6)2 by Materials Project

Ba7F12Cl2 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.41 Å. There are a spread of Ba–F bond distances ranging from 2.66–2.80 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.36 Å. There are a spread of Ba–F bond distances ranging from 2.63–3.04 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are three shorter (2.59 Å) and six longer (2.92 Å) Ba–F bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to six equivalent Ba2+ and six equivalent F1- atoms to form distorted ClBa6F6 cuboctahedra that share corners with six equivalent FBa5 square pyramids, corners with twelve FBa4 tetrahedra, edges with three equivalent FBa5 square pyramids, edges with nine FBa4 tetrahedra, and faces with two equivalent ClBa6F6 cuboctahedra. All Cl–F bond lengths are 3.47 Å. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to six equivalent Ba2+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with two equivalent ClBa6F6 cuboctahedra, corners with four equivalent FBa5 square pyramids, corners with ten FBa4 tetrahedra, an edgeedge with one ClBa6F6 cuboctahedra, an edgeedge with one FBa5 square pyramid, and edges with four FBa4Cl2 tetrahedra. In the second F1- site, F1- is bonded to five Ba2+ atoms to form distorted FBa5 square pyramids that share corners with two equivalent ClBa6F6 cuboctahedra, corners with four equivalent FBa5 square pyramids, corners with eight FBa4 tetrahedra, an edgeedge with one ClBa6F6 cuboctahedra, edges with four equivalent FBa5 square pyramids, and edges with seven FBa4 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form FBa4Cl2 tetrahedra that share corners with two equivalent FBa5 square pyramids, corners with twelve FBa4 tetrahedra, edges with two equivalent ClBa6F6 cuboctahedra, edges with two equivalent FBa5 square pyramids, edges with five FBa4 tetrahedra, and faces with two equivalent FBa4Cl2 tetrahedra. In the fourth F1- site, F1- is bonded to four Ba2+ atoms to form FBa4 tetrahedra that share corners with two equivalent ClBa6F6 cuboctahedra, corners with two equivalent FBa5 square pyramids, corners with ten FBa4 tetrahedra, edges with four equivalent FBa5 square pyramids, and edges with three FBa4 tetrahedra.

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Materials Data on Rb3Mn2Cl7 by Materials Project

Rb3Mn2Cl7 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two 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 3.28–3.62 Å. In the second Rb1+ site, Rb1+ is bonded to twelve Cl1- atoms to form RbCl12 cuboctahedra that share corners with four equivalent RbCl12 cuboctahedra, faces with four equivalent RbCl12 cuboctahedra, and faces with eight equivalent MnCl6 octahedra. There are eight shorter (3.60 Å) and four longer (3.61 Å) Rb–Cl bond lengths. Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with five equivalent MnCl6 octahedra and faces with four equivalent RbCl12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mn–Cl bond distances ranging from 2.50–2.60 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Rb1+ and two equivalent Mn2+ atoms to form a mixture of distorted edge, face, and corner-sharing ClRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second Cl1- site, Cl1- is bonded to five equivalent Rb1+ and one Mn2+ atom to form distorted ClRb5Mn octahedra that share corners with sixteen ClRb4Mn2 octahedra, edges with eight equivalent ClRb5Mn octahedra, and faces with four equivalent ClRb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 8–55°. In the third Cl1- site, Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Mn2+ atoms.

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Materials Data on SiCl2O by Materials Project

SiOCl2 is BCT5-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hexachlorocyclotrisiloxane molecules. there are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.64 Å. Both Si–Cl bond lengths are 2.03 Å. In the second Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.64 Å. Both Si–Cl bond lengths are 2.03 Å. In the third Si4+ site, Si4+ is bonded to two O2- and two Cl1- atoms to form corner-sharing SiCl2O2 tetrahedra. Both Si–O bond lengths are 1.64 Å. Both Si–Cl bond lengths are 2.03 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.

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Materials Data on Cs4BiSbCl12 by Materials Project

Cs4BiSbCl12 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with two equivalent BiCl6 octahedra, and faces with two equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.61–4.08 Å. Bi3+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Bi–Cl bond lengths are 2.73 Å. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.42 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sb5+ atom. In the second Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Bi square pyramids. In the third Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one Bi3+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4Bi square pyramids. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Sb5+ atom.

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Materials Data on KSbClF3 by Materials Project

KSbClF3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to three equivalent Cl1- and five F1- atoms. There are a spread of K–Cl bond distances ranging from 3.39–3.46 Å. There are a spread of K–F bond distances ranging from 2.67–2.97 Å. Sb3+ is bonded in a 3-coordinate geometry to three equivalent Cl1- and three F1- atoms. There are a spread of Sb–Cl bond distances ranging from 3.04–3.22 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) Sb–F bond length. Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+, three equivalent Sb3+, and eight F1- atoms. There are a spread of Cl–F bond distances ranging from 3.13–3.42 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent K1+, one Sb3+, and three equivalent Cl1- atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent K1+, one Sb3+, and two equivalent Cl1- atoms. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sb3+, and three equivalent Cl1- atoms.

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Materials Data on Cs3Np(Cl2O)2 by Materials Project

Cs3NpO2Cl4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six Cl1- atoms. There are one shorter (3.22 Å) and one longer (3.23 Å) Cs–O bond lengths. There are a spread of Cs–Cl bond distances ranging from 3.56–3.90 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to two equivalent O2- and six Cl1- atoms. Both Cs–O bond lengths are 3.12 Å. There are a spread of Cs–Cl bond distances ranging from 3.50–3.99 Å. Np5+ is bonded in a distorted linear geometry to two equivalent O2- and four Cl1- atoms. Both Np–O bond lengths are 1.85 Å. All Np–Cl bond lengths are 2.78 Å. O2- is bonded in a distorted single-bond geometry to three Cs1+ and one Np5+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Np5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Np5+ atom.

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Materials Data on LuHCl by Materials Project

LuHCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three LuHCl sheets oriented in the (0, 0, 1) direction. Lu is bonded in a 7-coordinate geometry to four equivalent H and three equivalent Cl atoms. There are one shorter (2.13 Å) and three longer (2.16 Å) Lu–H bond lengths. All Lu–Cl bond lengths are 2.69 Å. H is bonded to four equivalent Lu atoms to form a mixture of edge and corner-sharing HLu4 tetrahedra. Cl is bonded in a distorted T-shaped geometry to three equivalent Lu atoms.

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Materials Data on K2HgH2Cl4O by Materials Project

K2HgH2OCl4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.19–3.35 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two equivalent O2- and seven Cl1- atoms. Both K–O bond lengths are 2.88 Å. There are a spread of K–Cl bond distances ranging from 3.32–3.48 Å. Hg2+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.44–3.41 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. O2- is bonded in a water-like geometry to two equivalent K1+ and two equivalent H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three equivalent K1+ and two equivalent Hg2+ atoms to form a mixture of distorted edge and corner-sharing ClK3Hg2 trigonal bipyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Hg2+ atom.

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Materials Data on ErHCl by Materials Project

ErHCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ErHCl sheets oriented in the (0, 0, 1) direction. Er is bonded in a 7-coordinate geometry to four equivalent H and three equivalent Cl atoms. There are one shorter (2.18 Å) and three longer (2.20 Å) Er–H bond lengths. All Er–Cl bond lengths are 2.73 Å. H is bonded to four equivalent Er atoms to form a mixture of corner and edge-sharing HEr4 tetrahedra. Cl is bonded in a distorted T-shaped geometry to three equivalent Er atoms.

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Materials Data on CsH18RuN6(ClO2)4 by Materials Project

Cs(O2Cl)4Ru(NH3)6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Ru(NH3)6 clusters and three Cs(O2Cl)4 sheets oriented in the (0, 0, 1) direction. In each Ru(NH3)6 cluster, Ru5+ is bonded in an octahedral geometry to six equivalent N+0.67- atoms. All Ru–N bond lengths are 2.13 Å. N+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Ru5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In each Cs(O2Cl)4 sheet, Cs1+ is bonded in a distorted body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All Cs–O bond lengths are 3.16 Å. Both Cs–Cl bond lengths are 3.69 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Cl1- atom. The O–Cl bond length is 1.46 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ atom.

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Materials Data on KH18RuN6(ClO2)4 by Materials Project

K(O2Cl)4Ru(NH3)6 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Ru(NH3)6 clusters and three K(O2Cl)4 sheets oriented in the (0, 0, 1) direction. In each Ru(NH3)6 cluster, Ru5+ is bonded in an octahedral geometry to six equivalent N+0.67- atoms. All Ru–N bond lengths are 2.12 Å. N+0.67- is bonded in a distorted trigonal non-coplanar geometry to one Ru5+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.67- atom. In each K(O2Cl)4 sheet, K1+ is bonded in a body-centered cubic geometry to six equivalent O2- and two equivalent Cl1- atoms. All K–O bond lengths are 2.94 Å. Both K–Cl bond lengths are 3.42 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Cl1- atom. The O–Cl bond length is 1.47 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ atom.

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