Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “S(ClO)2”

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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cd3(ClO)2 by Materials Project

Cd3(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. There are a spread of Cd–O bond distances ranging from 2.18–2.27 Å. There are one shorter (2.75 Å) and one longer (2.97 Å) Cd–Cl bond lengths. In the second Cd2+ site, Cd2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing CdCl4O2 octahedra. The corner-sharing octahedral tilt angles are 65°. Both Cd–O bond lengths are 2.16 Å. There are two shorter (2.80 Å) and two longer (2.91 Å) Cd–Cl bond lengths. O2- is bonded to four Cd2+ atoms to form a mixture of corner and edge-sharing OCd4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(ClO)2 by Materials Project

Ba3(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two equivalent O2- and four equivalent Cl1- atoms to form distorted corner-sharing BaCl4O2 octahedra. The corner-sharing octahedral tilt angles are 60°. Both Ba–O bond lengths are 2.57 Å. There are two shorter (3.20 Å) and two longer (3.23 Å) Ba–Cl bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to three equivalent O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.55–2.62 Å. There are one shorter (3.24 Å) and one longer (3.56 Å) Ba–Cl bond lengths. O2- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing OBa4 tetrahedra. Cl1- is bonded in a 4-coordinate geometry to four Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrH4(ClO)2 by Materials Project

SrH4(OCl)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two SrH4(OCl)2 sheets oriented in the (1, 0, 0) direction. Sr2+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent Cl1- atoms. There are two shorter (2.70 Å) and two longer (2.74 Å) Sr–O bond lengths. There are two shorter (2.99 Å) and two longer (3.03 Å) Sr–Cl bond lengths. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 1.00 Å. The H–Cl bond length is 2.12 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. O2- is bonded in a water-like geometry to two equivalent Sr2+ and two H1+ atoms. Cl1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaGd(ClO)2 by Materials Project

GdLa(OCl)2 is Matlockite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Gd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Gd–O bond lengths are 2.31 Å. There are four shorter (3.18 Å) and one longer (3.19 Å) Gd–Cl bond lengths. La3+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All La–O bond lengths are 2.38 Å. There are one shorter (3.16 Å) and four longer (3.17 Å) La–Cl bond lengths. O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Gd2 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Gd3+ and one La3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to one Gd3+ and four equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtC2(ClO)2 by Materials Project

Pt(CO)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Pt(CO)2Cl2 clusters. Pt2- is bonded in a rectangular see-saw-like geometry to two C4+ and two Cl1- atoms. Both Pt–C bond lengths are 1.90 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) Pt–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.14 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pt2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Co(ClO)2 by Materials Project

Sr2CoO2Cl2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to four O2- and five equivalent Cl1- atoms. There are two shorter (2.58 Å) and two longer (2.67 Å) Sr–O bond lengths. There are four shorter (3.13 Å) and one longer (3.30 Å) Sr–Cl bond lengths. Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form distorted corner-sharing CoCl2O4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.01 Å) and two longer (2.13 Å) Co–O bond lengths. Both Co–Cl bond lengths are 2.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Co2+ atoms to form a mixture of face, edge, and corner-sharing OSr4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°. Cl1- is bonded in a 6-coordinate geometry to five equivalent Sr2+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(ClO)2 by Materials Project

Ba(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to four O and five Cl atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.79 Å. There are a spread of Ba–Cl bond distances ranging from 3.22–3.48 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba and two equivalent Cl atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) O–Cl bond lengths. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Cl atoms. There are one shorter (2.41 Å) and one longer (2.48 Å) O–Cl bond lengths. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a 1-coordinate geometry to four equivalent Ba and one O atom. In the second Cl site, Cl is bonded in a 4-coordinate geometry to one Ba and three O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMoS(ClO)2 by Materials Project

CsMoS(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- and four Cl1- atoms. The Cs–O bond length is 3.01 Å. There are a spread of Cs–Cl bond distances ranging from 3.35–3.71 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.73 Å. There are a spread of Cs–Cl bond distances ranging from 3.55–3.76 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 2-coordinate geometry to one S1-, two O2-, and two Cl1- atoms. The Mo–S bond length is 2.32 Å. There is one shorter (1.73 Å) and one longer (1.75 Å) Mo–O bond length. There are one shorter (2.33 Å) and one longer (2.83 Å) Mo–Cl bond lengths. In the second Mo6+ site, Mo6+ is bonded in a 1-coordinate geometry to two S1-, two O2-, and two Cl1- atoms. There are one shorter (2.44 Å) and one longer (2.49 Å) Mo–S bond lengths. There is one shorter (1.73 Å) and one longer (2.25 Å) Mo–O bond length. There are one shorter (2.39 Å) and one longer (2.47 Å) Mo–Cl bond lengths. There are two inequivalent S1- sites. In the first S1- site, S1- is bonded in a distorted single-bond geometry to one Mo6+ and one O2- atom. The S–O bond length is 1.58 Å. In the second S1- site, S1- is bonded in a distorted water-like geometry to two Mo6+ atoms. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Mo6+ and one S1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.02 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Cs1+, one Mo6+, and two O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Cs1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaHg2(ClO)2 by Materials Project

BaHg2(OCl)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to four equivalent O2- and five Cl1- atoms. All Ba–O bond lengths are 2.80 Å. There are a spread of Ba–Cl bond distances ranging from 3.20–3.77 Å. Hg2+ is bonded in a distorted linear geometry to two equivalent O2- and four Cl1- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Hg–O bond lengths. There are two shorter (3.10 Å) and two longer (3.17 Å) Hg–Cl bond lengths. O2- is bonded to two equivalent Ba2+ and two equivalent Hg2+ atoms to form a mixture of distorted edge and corner-sharing OBa2Hg2 tetrahedra. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four equivalent Ba2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and four equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3CSN(ClO)2 by Materials Project

CNH3S(OCl)2 is alpha U structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four n,n-dichloromethanesulfonamide molecules. C4+ is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.78 Å. N1+ is bonded in a trigonal non-coplanar geometry to one S2- and two equivalent Cl1- atoms. The N–S bond length is 1.79 Å. Both N–Cl bond lengths are 1.75 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted tetrahedral geometry to one C4+, one N1+, and two equivalent O2- atoms. Both S–O bond lengths are 1.44 Å. O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a distorted single-bond geometry to one N1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H8PtN2(ClO)2 by Materials Project

PtN2H8(OCl)2 crystallizes in the monoclinic P2_1/c 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 equivalent O2-, and two equivalent Cl1- atoms. Both Pt–N bond lengths are 2.07 Å. Both Pt–O bond lengths are 2.05 Å. Both Pt–Cl bond lengths are 2.34 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to one Pt4+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are four 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 O2- atom. The H–O bond length is 0.98 Å. O2- is bonded in a distorted single-bond geometry to one Pt4+ and one H1+ atom. Cl1- is bonded in a single-bond geometry to one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSi7H42C14(ClO)2 by Materials Project

TiSi2(OCl)2(Si(CH3)3)4Si(CH3)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two dimethylsilane molecules, eight trimethylsilyl radical molecules, and two TiSi2(OCl)2 clusters. In each TiSi2(OCl)2 cluster, Ti2+ is bonded in a tetrahedral geometry to two O2- and two Cl1- atoms. Both Ti–O bond lengths are 1.77 Å. There are one shorter (2.25 Å) and one longer (2.26 Å) Ti–Cl bond lengths. There are two inequivalent Si+2.86+ sites. In the first Si+2.86+ site, Si+2.86+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.72 Å. In the second Si+2.86+ site, Si+2.86+ is bonded in a single-bond geometry to one O2- atom. The Si–O bond length is 1.72 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one Si+2.86+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti2+ and one Si+2.86+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrHg2(ClO)2 by Materials Project

SrHg2(OCl)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to three O2- and five Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.78 Å. There are a spread of Sr–Cl bond distances ranging from 2.97–3.31 Å. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- and three equivalent Cl1- atoms. There are two shorter (2.12 Å) and one longer (2.60 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.12–3.34 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- and four Cl1- atoms. There are one shorter (2.09 Å) and one longer (2.11 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.02–3.22 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and two Hg2+ atoms to form distorted corner-sharing OSr2Hg2 tetrahedra. In the second O2- site, O2- is bonded to one Sr2+ and three Hg2+ atoms to form distorted OSrHg3 tetrahedra that share corners with five equivalent OSr2Hg2 tetrahedra and an edgeedge with one OSrHg3 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 7-coordinate geometry to two equivalent Sr2+ and five Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent Sr2+ and two equivalent Hg2+ 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 TeC4S4N8(ClO)2 by Materials Project

C4TeS2(N4Cl)2(SO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four sulfur monoxide molecules and two C4TeS2(N4Cl)2 clusters. In each C4TeS2(N4Cl)2 cluster, there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 3-coordinate geometry to two N1- atoms. There is one shorter (1.31 Å) and one longer (1.32 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N1- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one Te6+ atom. The N–Te bond length is 2.05 Å. In the second N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ and one Cl1- atom. The N–Cl bond length is 1.70 Å. In the third N1- site, N1- is bonded in a bent 120 degrees geometry to one C4+ and one S2- atom. The N–S bond length is 1.59 Å. In the fourth N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. Te6+ is bonded in a distorted square co-planar geometry to two equivalent N1- and two equivalent S2- atoms. Both Te–S bond lengths are 2.68 Å. S2- is bonded in a distorted single-bond geometry to one N1- and one Te6+ atom. Cl1- is bonded in a distorted single-bond geometry to one N1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(ClO)2 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg3(ClO)2 by Materials Project

Hg3O2Cl2 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.21–2.52 Å. There are a spread of Hg–Cl bond distances ranging from 2.77–3.06 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- and four Cl1- atoms. There are one shorter (2.10 Å) and one longer (2.11 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 3.07–3.30 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.09–2.88 Å. There are a spread of Hg–Cl bond distances ranging from 3.08–3.27 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.16–2.57 Å. There are a spread of Hg–Cl bond distances ranging from 2.94–3.28 Å. In the fifth Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three O2- and three Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.83 Å. There are a spread of Hg–Cl bond distances ranging from 3.07–3.30 Å. In the sixth Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.16 Å) and one longer (2.62 Å) Hg–O bond lengths. There are a spread of Hg–Cl bond distances ranging from 2.42–3.48 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the second O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. In the third O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of edge and corner-sharing OHg4 tetrahedra. In the fourth O2- site, O2- is bonded to four Hg2+ atoms to form a mixture of distorted edge and corner-sharing OHg4 tetrahedra. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to six Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Hg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H12RuSN4(ClO)2 by Materials Project

(RuN4H12SO2Cl)2Cl2 is Iron Boride structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrochloric acid molecules and four RuN4H12SO2Cl clusters. In each RuN4H12SO2Cl cluster, Ru2+ is bonded in an octahedral geometry to four N+1.50-, one S2-, and one Cl1- atom. All Ru–N bond lengths are 2.13 Å. The Ru–S bond length is 2.11 Å. The Ru–Cl bond length is 2.43 Å. There are two inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N+1.50- site, N+1.50- is bonded in a distorted trigonal non-coplanar geometry to one Ru2+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. S2- is bonded in a distorted trigonal planar geometry to one Ru2+ and two O2- atoms. Both S–O bond lengths are 1.47 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. Cl1- is bonded in a single-bond geometry to one Ru2+ atom.

36 MATERIALS SCIENCE↗