Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Cl”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,585 records · Page 88
All sourcesNASA NTRSDOE OSTI
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 2-coordinate geometry to six Cl1- atoms. There are a spread of Cr–Cl bond distances ranging from 2.16–2.76 Å. 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 53°. There are a spread of Cr–Cl bond distances ranging from 2.32–2.37 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 53°. There are two shorter (2.32 Å) and four longer (2.37 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 (2.27 Å) and two longer (2.40 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 bent 120 degrees geometry to two Cr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Cr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Cr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Cr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuClO by Materials Project

(Cu2O2Cl)2Cl2 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of four chlorine molecules and two Cu2O2Cl sheets oriented in the (0, 0, 1) direction. In each Cu2O2Cl sheet, there are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is two shorter (1.87 Å) and one longer (1.93 Å) Cu–O bond length. The Cu–Cl bond length is 2.24 Å. In the second Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.87–1.92 Å. The Cu–Cl bond length is 2.25 Å. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is one shorter (1.85 Å) and two longer (1.87 Å) Cu–O bond length. The Cu–Cl bond length is 2.19 Å. In the fourth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is two shorter (1.87 Å) and one longer (1.89 Å) Cu–O bond length. The Cu–Cl bond length is 2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Cu3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7V6CoCl4O21 by Materials Project

Ba7V6CoO21Cl4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eight O2- and three Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.10 Å. There are one shorter (3.41 Å) and two longer (3.56 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. The Ba–Cl bond length is 3.19 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.83–3.00 Å. Both Ba–Cl bond lengths are 3.49 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 CoCl2O4 octahedra and a cornercorner with one VO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.70–1.85 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.71–1.83 Å. Co2+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form CoCl2O4 octahedra that share corners with four equivalent VO4 tetrahedra. All Co–O bond lengths are 2.13 Å. Both Co–Cl bond lengths are 2.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one V5+, and one Co2+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2RuCl5O by Materials Project

K2RuOCl5 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All K–Cl bond lengths are 3.24 Å. In the second K1+ site, K1+ is bonded to twelve Cl1- atoms to form KCl12 cuboctahedra that share corners with four equivalent KCl12 cuboctahedra, faces with four equivalent KCl12 cuboctahedra, and faces with four equivalent RuCl5O octahedra. There are eight shorter (3.53 Å) and four longer (3.67 Å) K–Cl bond lengths. Ru5+ is bonded to one O2- and five Cl1- atoms to form RuCl5O octahedra that share a cornercorner with one RuCl5O octahedra and faces with four equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. The Ru–O bond length is 1.80 Å. There are one shorter (2.34 Å) and four longer (2.40 Å) Ru–Cl bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded in a body-centered cubic geometry to eight equivalent Cl1- atoms. All O–Cl bond lengths are 3.39 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Ru5+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+, one Ru5+, and one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2UNb6(Cl5O)3 by Materials Project

Cs2UNb6Cl15O3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.60–4.10 Å. U4+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.33 Å) and one longer (2.34 Å) U–O bond lengths. There are three inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.02 Å. There are a spread of Nb–Cl bond distances ranging from 2.49–2.63 Å. In the second Nb+2.50+ site, Nb+2.50+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.02 Å. There are a spread of Nb–Cl bond distances ranging from 2.49–2.63 Å. In the third Nb+2.50+ site, Nb+2.50+ is bonded to one O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.02 Å. There are a spread of Nb–Cl bond distances ranging from 2.49–2.63 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two Nb+2.50+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one U4+ and two equivalent Nb+2.50+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Nb+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Nb+2.50+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Nb+2.50+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Nb+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Nb+2.50+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Cs1+ and two Nb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaBi3(ClO2)2 by Materials Project

NaBi3(O2Cl)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Na–O bond lengths are 2.38 Å. There are two shorter (3.33 Å) and two longer (3.36 Å) Na–Cl bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.25 Å. There are two shorter (3.38 Å) and two longer (3.41 Å) Bi–Cl bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.27 Å. There are two shorter (3.38 Å) and two longer (3.42 Å) Bi–Cl bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four Cl1- atoms. All Bi–O bond lengths are 2.27 Å. There are two shorter (3.38 Å) and two longer (3.41 Å) Bi–Cl bond lengths. O2- is bonded to one Na1+ and three Bi3+ atoms to form a mixture of edge and corner-sharing ONaBi3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a body-centered cubic geometry to two equivalent Na1+ and six Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UPCl5O2 by Materials Project

UPO2Cl5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent U4+ sites. In the first U4+ site, U4+ is bonded to two O2- and five Cl1- atoms to form UCl5O2 pentagonal bipyramids that share corners with two equivalent PCl2O2 tetrahedra and edges with two equivalent UCl5O2 pentagonal bipyramids. There are one shorter (2.24 Å) and one longer (2.31 Å) U–O bond lengths. There are a spread of U–Cl bond distances ranging from 2.53–2.79 Å. In the second U4+ site, U4+ is bonded to two O2- and five Cl1- atoms to form UCl5O2 pentagonal bipyramids that share corners with two equivalent PCl2O2 tetrahedra and edges with two equivalent UCl5O2 pentagonal bipyramids. There are one shorter (2.24 Å) and one longer (2.33 Å) U–O bond lengths. There are one shorter (2.53 Å) and four longer (2.78 Å) U–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two O2- and two equivalent Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent UCl5O2 pentagonal bipyramids. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. Both P–Cl bond lengths are 1.99 Å. In the second P5+ site, P5+ is bonded to two O2- and two equivalent Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent UCl5O2 pentagonal bipyramids. There is one shorter (1.51 Å) and one longer (1.53 Å) P–O bond length. Both P–Cl bond lengths are 1.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one U4+ and one P5+ atom. There are six 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 distorted water-like geometry to two U4+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to two U4+ atoms. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one U4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one U4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5N10Cl17 by Materials Project

Ta5N10Cl17 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to two equivalent N+0.80- and four Cl1- atoms to form corner-sharing TaN2Cl4 octahedra. The corner-sharing octahedral tilt angles are 27°. Both Ta–N bond lengths are 2.11 Å. There are a spread of Ta–Cl bond distances ranging from 2.30–2.48 Å. In the second Ta5+ site, Ta5+ is bonded in a 5-coordinate geometry to four equivalent N+0.80- and one Cl1- atom. All Ta–N bond lengths are 2.08 Å. The Ta–Cl bond length is 2.37 Å. There are three inequivalent N+0.80- sites. In the first N+0.80- site, N+0.80- is bonded in a distorted T-shaped geometry to three Ta5+ atoms. In the second N+0.80- site, N+0.80- is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of N–Cl bond distances ranging from 3.23–3.34 Å. In the third N+0.80- site, N+0.80- is bonded in a distorted linear geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 3.64 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and two equivalent N+0.80- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and two equivalent N+0.80- atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ta5+ and three N+0.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPdN5Cl5O by Materials Project

CoPdN3OCl5N2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four nitrogen molecules and two CoPdN3OCl5 ribbons oriented in the (0, 1, 0) direction. In each CoPdN3OCl5 ribbon, Co2+ is bonded in a distorted bent 120 degrees geometry to three N+0.20+ atoms. There are a spread of Co–N bond distances ranging from 1.70–2.00 Å. There are two inequivalent Pd4+ sites. In the first Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.32 Å) and two longer (2.33 Å) Pd–Cl bond lengths. In the second Pd4+ site, Pd4+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.31 Å) and two longer (2.35 Å) Pd–Cl bond lengths. There are three inequivalent N+0.20+ sites. In the first N+0.20+ site, N+0.20+ is bonded in a bent 150 degrees geometry to one Co2+ and one O2- atom. The N–O bond length is 1.17 Å. In the second N+0.20+ site, N+0.20+ is bonded in a 3-coordinate geometry to one Co2+ and two Cl1- atoms. There is one shorter (1.70 Å) and one longer (1.91 Å) N–Cl bond length. In the third N+0.20+ site, N+0.20+ is bonded in a distorted bent 150 degrees geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.62 Å. O2- is bonded in a single-bond geometry to one N+0.20+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pd4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.20+ atom. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Pd4+ and one N+0.20+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one Pd4+ and one N+0.20+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pd4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu5SeCl5O4 by Materials Project

Cu5SeO4Cl5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Cu+1.80+ sites. In the first Cu+1.80+ site, Cu+1.80+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and three Cl1- atoms. The Cu–O bond length is 2.00 Å. There are a spread of Cu–Cl bond distances ranging from 2.25–2.35 Å. In the second Cu+1.80+ site, Cu+1.80+ is bonded to three O2- and two Cl1- atoms to form distorted corner-sharing CuCl2O3 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.15 Å. There are one shorter (2.21 Å) and one longer (2.44 Å) Cu–Cl bond lengths. In the third Cu+1.80+ site, Cu+1.80+ is bonded in a distorted square co-planar geometry to two O2- and two Cl1- atoms. There is one shorter (1.94 Å) and one longer (2.02 Å) Cu–O bond length. There are one shorter (2.26 Å) and one longer (2.35 Å) Cu–Cl bond lengths. In the fourth Cu+1.80+ site, Cu+1.80+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.92 Å) and two longer (1.96 Å) Cu–O bond length. In the fifth Cu+1.80+ site, Cu+1.80+ is bonded to four Cl1- atoms to form distorted corner-sharing CuCl4 trigonal pyramids. There are a spread of Cu–Cl bond distances ranging from 2.21–2.84 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.74 Å) and one longer (1.76 Å) Se–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cu+1.80+ atoms to form corner-sharing OCu4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Cu+1.80+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.80+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu+1.80+ and one Se4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Cu+1.80+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Cu+1.80+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cu+1.80+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Cu+1.80+ atoms. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two Cu+1.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Nb3H11C5(Cl3O4)2 by Materials Project

K2Nb3C5H11(O4Cl3)2 crystallizes in the triclinic P-1 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 O2- atoms. There are a spread of K–O bond distances ranging from 2.81–2.88 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to one H1+, six O2-, and three Cl1- atoms. The K–H bond length is 3.07 Å. There are a spread of K–O bond distances ranging from 2.76–3.25 Å. There are a spread of K–Cl bond distances ranging from 3.39–3.77 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to one O2- and four Cl1- atoms to form corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.27 Å. There are three shorter (2.48 Å) and one longer (2.49 Å) Nb–Cl bond lengths. In the second Nb5+ site, Nb5+ is bonded to one O2- and four Cl1- atoms to form corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.27 Å. There are two shorter (2.48 Å) and two longer (2.49 Å) Nb–Cl bond lengths. In the third Nb5+ site, Nb5+ is bonded to one O2- and four Cl1- atoms to form corner-sharing NbCl4O square pyramids. The Nb–O bond length is 2.22 Å. There are two shorter (2.48 Å) and two longer (2.49 Å) Nb–Cl bond lengths. There are five inequivalent C+1.20- sites. In the first C+1.20- site, C+1.20- is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the second C+1.20- site, C+1.20- is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.29 Å) C–O bond length. In the third C+1.20- site, C+1.20- is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.25 Å) and one longer (1.30 Å) C–O bond length. In the fourth C+1.20- site, C+1.20- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fifth C+1.20- site, C+1.20- is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.20- atom. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one C+1.20- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.20- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one C+1.20- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C+1.20- atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one C+1.20- atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one C+1.20- atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one C+1.20-, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two K1+, one C+1.20-, and one H1+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb5+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and two Nb5+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsSClOF8 by Materials Project

AsSOClF8 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four AsSOClF8 clusters. In two of the AsSOClF8 clusters, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.77–1.80 Å. S6+ is bonded in a distorted tetrahedral geometry to one O2-, one Cl1-, and two F1- atoms. The S–O bond length is 1.40 Å. The S–Cl bond length is 1.91 Å. Both S–F bond lengths are 1.53 Å. O2- is bonded in a single-bond geometry to one S6+ atom. Cl1- is bonded in a 2-coordinate geometry to one S6+ and one F1- atom. The Cl–F bond length is 2.50 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Cl1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In two of the AsSOClF8 clusters, As5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of As–F bond distances ranging from 1.76–1.80 Å. S6+ is bonded in a distorted tetrahedral geometry to one O2-, one Cl1-, and two F1- atoms. The S–O bond length is 1.40 Å. The S–Cl bond length is 1.91 Å. Both S–F bond lengths are 1.54 Å. O2- is bonded in a single-bond geometry to one S6+ atom. Cl1- is bonded in a distorted linear geometry to one S6+ and one F1- atom. The Cl–F bond length is 2.50 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one As5+ and one Cl1- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4Sm2Cu3(ClO2)4 by Materials Project

Ca4Sm2Cu3(O2Cl)4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ca–O bond lengths are 2.52 Å. There are four shorter (3.01 Å) and one longer (3.38 Å) Ca–Cl bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ca–O bond lengths are 2.47 Å. There are four shorter (3.02 Å) and one longer (3.41 Å) Ca–Cl bond lengths. Sm3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.30 Å) and four longer (2.69 Å) Sm–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- and one Cl1- atom. All Cu–O bond lengths are 1.95 Å. The Cu–Cl bond length is 2.78 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- and two equivalent Cl1- atoms. All Cu–O bond lengths are 1.95 Å. Both Cu–Cl bond lengths are 2.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu2+ atoms to form a mixture of face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with twelve equivalent OCa2Sm2Cu2 octahedra, corners with four equivalent OSm4 tetrahedra, edges with two equivalent OCa2Sm2Cu2 octahedra, and edges with four equivalent OSm4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–69°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Sm3+, and two equivalent Cu2+ atoms to form distorted OCa2Sm2Cu2 octahedra that share corners with two equivalent OCa2Sm2Cu2 octahedra, corners with six equivalent OSm4 tetrahedra, edges with two equivalent OCa2Sm2Cu2 octahedra, an edgeedge with one OSm4 tetrahedra, and faces with four equivalent OCa2Sm2Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Ca2+ and one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five Ca2+ and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBa3Ga5(Se5Cl)2 by Materials Project

CsBa3Ga5(Se5Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to eight Se2- and two Cl1- atoms. There are a spread of Cs–Se bond distances ranging from 3.60–4.14 Å. There are one shorter (3.39 Å) and one longer (3.49 Å) Cs–Cl bond lengths. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to eight Se2- and two Cl1- atoms. There are a spread of Ba–Se bond distances ranging from 3.37–3.98 Å. There are one shorter (3.13 Å) and one longer (3.23 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Se2- and two Cl1- atoms. There are a spread of Ba–Se bond distances ranging from 3.30–3.83 Å. There are one shorter (3.14 Å) and one longer (3.15 Å) Ba–Cl bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Se2- and two Cl1- atoms. There are a spread of Ba–Se bond distances ranging from 3.38–3.90 Å. There are one shorter (3.12 Å) and one longer (3.18 Å) Ba–Cl bond lengths. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.45 Å. In the second Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.41–2.44 Å. In the third Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. In the fourth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.45 Å. In the fifth Ga3+ site, Ga3+ is bonded to four Se2- atoms to form corner-sharing GaSe4 tetrahedra. There are a spread of Ga–Se bond distances ranging from 2.42–2.46 Å. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted water-like geometry to two Ba2+ and two Ga3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to one Cs1+, one Ba2+, and two Ga3+ atoms. In the third Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, two Ba2+, and two Ga3+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, two Ba2+, and two Ga3+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, one Ba2+, and two Ga3+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, three Ba2+, and two Ga3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted water-like geometry to one Cs1+, two Ba2+, and two Ga3+ atoms. In the eighth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Ba2+ and two Ga3+ atoms. In the ninth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Cs1+, two Ba2+, and two Ga3+ atoms. In the tenth Se2- site, Se2- is bonded in a 2-coordinate geometry to one Cs1+, two Ba2+, and two Ga3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a tetrahedral geometry to one Cs1+ and three Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErC8N4Cl7 by Materials Project

ErC8N4Cl7 crystallizes in the orthorhombic P2_12_12 space group. The structure is one-dimensional and consists of two ErC8N4Cl7 ribbons oriented in the (0, 1, 0) direction. Er3+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Er–Cl bond distances ranging from 2.46–3.15 Å. There are four inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.24 Å. The C–Cl bond length is 2.56 Å. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to one N3- and one Cl1- atom. The C–N bond length is 1.27 Å. The C–Cl bond length is 2.00 Å. In the third C2+ site, C2+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The C–N bond length is 1.33 Å. The C–Cl bond length is 1.76 Å. In the fourth C2+ site, C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.21 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 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 Er3+ atom. In the second Cl1- site, Cl1- is bonded in a linear geometry to two equivalent C2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Er3+ and one C2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one Er3+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2PtC4(N2Cl)2 by Materials Project

Rb2PtC4(N2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to four N3- and three Cl1- atoms. There are a spread of Rb–N bond distances ranging from 3.10–3.61 Å. There are one shorter (3.61 Å) and two longer (3.63 Å) Rb–Cl bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to five N3- and two Cl1- atoms. There are a spread of Rb–N bond distances ranging from 3.11–3.35 Å. There are one shorter (3.49 Å) and one longer (3.59 Å) Rb–Cl bond lengths. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent Cl1- atoms. All Pt–C bond lengths are 2.02 Å. Both Pt–Cl bond lengths are 2.37 Å. In the second Pt2- site, Pt2- is bonded in an octahedral geometry to four C+3.50+ and two equivalent Cl1- atoms. All Pt–C bond lengths are 2.02 Å. Both Pt–Cl bond lengths are 2.37 Å. There are four inequivalent C+3.50+ sites. In the first C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the third C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+3.50+ site, C+3.50+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two Rb1+ and one C+3.50+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C+3.50+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one C+3.50+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one C+3.50+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Rb1+ and one Pt2- atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and one Pt2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMo3Cl7 by Materials Project

CsMo3Cl7 crystallizes in the trigonal P31c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are three shorter (3.66 Å) and three longer (3.74 Å) Cs–Cl bond lengths. In the second Cs1+ site, Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with six MoCl5 square pyramids and faces with six MoCl5 square pyramids. There are a spread of Cs–Cl bond distances ranging from 3.73–4.14 Å. There are two inequivalent Mo2+ sites. In the first Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one CsCl12 cuboctahedra, edges with four MoCl5 square pyramids, and a faceface with one CsCl12 cuboctahedra. There are a spread of Mo–Cl bond distances ranging from 2.45–2.51 Å. In the second Mo2+ site, Mo2+ is bonded to five Cl1- atoms to form MoCl5 square pyramids that share a cornercorner with one CsCl12 cuboctahedra, edges with four MoCl5 square pyramids, and a faceface with one CsCl12 cuboctahedra. There are a spread of Mo–Cl bond distances ranging from 2.45–2.51 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo2+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Mo2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Cs1+ and one Mo2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Mo2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Mo2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH10S8N8ClO6 by Materials Project

(AgH8(NS)8)2(H2O)2O2(ClO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two hydrogen peroxide molecules, four water molecules, four AgH8(NS)8 clusters, and four ClO4 clusters. In each AgH8(NS)8 cluster, Ag3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ag–S bond distances ranging from 2.76–3.28 Å. There are eight inequivalent N2+ sites. In the first N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) N–S bond length. In the second N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) N–S bond length. In the third N2+ site, N2+ is bonded in a trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.03 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) N–S bond length. In the fourth N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.67 Å) and one longer (1.68 Å) N–S bond length. In the fifth N2+ site, N2+ is bonded in a water-like geometry to two S2- atoms. There is one shorter (1.62 Å) and one longer (1.69 Å) N–S bond length. In the sixth N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.02 Å. There is one shorter (1.67 Å) and one longer (1.70 Å) N–S bond length. In the seventh N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.04 Å. There is one shorter (1.68 Å) and one longer (1.69 Å) N–S bond length. In the eighth N2+ site, N2+ is bonded in a distorted trigonal planar geometry to one H1+ and two S2- atoms. The N–H bond length is 1.03 Å. There is one shorter (1.68 Å) and one longer (1.72 Å) N–S bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.37 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2+ atom. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to one Ag3+ and two N2+ atoms. In the second S2- site, S2- is bonded in a water-like geometry to one Ag3+ and two N2+ atoms. In the third S2- site, S2- is bonded in a distorted water-like geometry to one Ag3+ and two N2+ atoms. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Ag3+ and two N2+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag3+, two N2+, and one H1+ atom. In the sixth S2- site, S2- is bonded in a distorted water-like geometry to one Ag3+ and two N2+ atoms. In the seventh S2- site, S2- is bonded in a distorted water-like geometry to one Ag3+ and two N2+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to one Ag3+ and two N2+ atoms. In each ClO4 cluster, there are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.45 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. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.48 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms.

36 MATERIALS SCIENCE↗