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DOE OSTI2020

Materials Data on AlH36C12S6(ClO2)3 by Materials Project

(CH3)24(Al(SO)6)2(Cl2)3 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of nine hydrochloric acid molecules, thirty-six methane molecules, and three Al(SO)6 clusters. In each Al(SO)6 cluster, Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.92 Å. S2- is bonded in a distorted single-bond geometry to one O2- atom. The S–O bond length is 1.55 Å. O2- is bonded in a bent 120 degrees geometry to one Al3+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ir(Cl2F3)2 by Materials Project

IrF6(Cl2)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chlorine molecules and two IrF6 clusters. In each IrF6 cluster, Ir is bonded in an octahedral geometry to six F atoms. There is four shorter (1.89 Å) and two longer (1.90 Å) Ir–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ir atom. In the second F site, F is bonded in a single-bond geometry to one Ir atom. In the third F site, F is bonded in a single-bond geometry to one Ir atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3Se3(ClO4)2 by Materials Project

Sr3(SeO3)(Se2O5)Cl2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.95 Å. There are one shorter (3.15 Å) and one longer (3.33 Å) Sr–Cl bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.60 Å. There are one shorter (3.04 Å) and two longer (3.12 Å) Sr–Cl bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Sr–O bond distances ranging from 2.59–2.98 Å. The Sr–Cl bond length is 3.12 Å. There are three inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.74 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.70 Å) and one longer (1.88 Å) Se–O bond length. In the third Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.69 Å) and one longer (1.87 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+ and one Se4+ atom. In the third O2- site, O2- is bonded to three Sr2+ and one Se4+ atom to form a mixture of distorted edge and corner-sharing OSr3Se tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two Se4+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Sr2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Sr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbP3C(NCl5)3 by Materials Project

CP3N3Cl7SbCl4(Cl2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four chlorine molecules, two CP3N3Cl7 clusters, and two SbCl4 clusters. In each CP3N3Cl7 cluster, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.37 Å) C–N bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a water-like geometry to one N3- and one Cl1- atom. The P–N bond length is 1.59 Å. The P–Cl bond length is 2.01 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The P–N bond length is 1.58 Å. There are a spread of P–Cl bond distances ranging from 1.98–2.00 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to one N3- and three Cl1- atoms. The P–N bond length is 1.59 Å. There is two shorter (1.98 Å) and one longer (2.00 Å) P–Cl bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to one C4+ and one P5+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In each SbCl4 cluster, Sb5+ is bonded in a distorted trigonal pyramidal geometry to four Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.42–2.64 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuH12N2(Cl2O)2 by Materials Project

(Cu2H8O4Cl5)2(NH4)8(Cl2)3 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of four ammonium molecules; three hydrochloric acid molecules; and one Cu2H8O4Cl5 ribbon oriented in the (0, 0, 1) direction. In the Cu2H8O4Cl5 ribbon, there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two Cl1- atoms. There is one shorter (1.98 Å) and one longer (1.99 Å) Cu–O bond length. There are one shorter (2.24 Å) and one longer (2.28 Å) Cu–Cl bond lengths. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. Both Cu–O bond lengths are 2.00 Å. There are a spread of Cu–Cl bond distances ranging from 2.24–2.91 Å. There are eight 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 2.07 Å. In the second 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 2.06 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cu2+ and two H1+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu2+ atom. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cu2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H26Os2N12Cl4O9 by Materials Project

(OsH12(N3O2)2)2H2O(Cl2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen hydrochloric acid molecules, four water molecules, and eight OsH12(N3O2)2 clusters. In each OsH12(N3O2)2 cluster, Os8+ is bonded in an octahedral geometry to five N+1.67- and one O2- atom. There are a spread of Os–N bond distances ranging from 1.74–2.16 Å. The Os–O bond length is 2.05 Å. There are six inequivalent N+1.67- sites. In the first N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.04 Å) N–H bond length. In the second N+1.67- site, N+1.67- is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.23 Å) and one longer (1.37 Å) N–O bond length. In the third N+1.67- site, N+1.67- is bonded in a linear geometry to one Os8+ and one O2- atom. The N–O bond length is 1.18 Å. In the fourth N+1.67- site, N+1.67- is bonded in a distorted trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the fifth N+1.67- site, N+1.67- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the sixth N+1.67- site, N+1.67- is bonded in a trigonal non-coplanar geometry to one Os8+ and three H1+ atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.67- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Os8+ and one N+1.67- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+1.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3(Cl3O4)2 by Materials Project

(Nb3O7Cl)2O2(Cl2)5 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of five chlorine molecules, two water molecules, and one Nb3O7Cl cluster. In the Nb3O7Cl cluster, there are six inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.10 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Nb–O bond distances ranging from 1.73–2.40 Å. The Nb–Cl bond length is 2.33 Å. In the third Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.13 Å. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to five O and one Cl atom. There are a spread of Nb–O bond distances ranging from 1.73–2.45 Å. The Nb–Cl bond length is 2.32 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.13 Å. In the sixth Nb site, Nb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Nb–O bond distances ranging from 1.73–2.09 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Nb atom. In the second O site, O is bonded in a single-bond geometry to one Nb atom. In the third O site, O is bonded in a single-bond geometry to one Nb atom. In the fourth O site, O is bonded in a single-bond geometry to one Nb atom. In the fifth O site, O is bonded in a single-bond geometry to one Nb atom. In the sixth O site, O is bonded in a single-bond geometry to one Nb atom. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the eleventh O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Nb atoms. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nb atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Nb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2H36N13Cl5O3 by Materials Project

(Co(NH3)6)4(NO3)2(Cl2)5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight azane;cobalt molecules, twenty hydrochloric acid molecules, and four nitric acid molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on As4HN2(ClO3)2 by Materials Project

(N2)2H2(As2O3)4(Cl2)2 crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of two hydrochloric acid molecules; one hydrogen molecule; two As2O3 sheets oriented in the (0, 0, 1) direction; and one N2 sheet oriented in the (0, 0, 1) direction. In each As2O3 sheet, As+4.50+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All As–O bond lengths are 1.81 Å. O2- is bonded in a bent 120 degrees geometry to two equivalent As+4.50+ atoms. In the N2 sheet, N+2.50- is bonded in a distorted trigonal planar geometry to three equivalent N+2.50- atoms. All N–N bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr(ClO2)3 by Materials Project

(CrO6)2(Cl2)3 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four chlorine molecules, four hydrochloric acid molecules, and four CrO6 clusters. In each CrO6 cluster, Cr is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Cr–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Cr and one O atom. The O–O bond length is 1.39 Å. In the second O site, O is bonded in a water-like geometry to two O atoms. The O–O bond length is 1.36 Å. In the third O site, O is bonded in a distorted L-shaped geometry to one Cr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge19(PCl)4 by Materials Project

Ge19P4(Cl2)2 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of eight hydrochloric acid molecules and one Ge19P4 framework. In the Ge19P4 framework, there are three inequivalent Ge sites. In the first Ge site, Ge is bonded to three equivalent Ge and one P atom to form GeGe3P tetrahedra that share corners with three equivalent PGe4 tetrahedra and corners with nine GeGe3P tetrahedra. All Ge–Ge bond lengths are 2.45 Å. The Ge–P bond length is 2.38 Å. In the second Ge site, Ge is bonded to three Ge and one P atom to form GeGe3P tetrahedra that share corners with two equivalent PGe4 tetrahedra and corners with ten GeGe3P tetrahedra. There are one shorter (2.46 Å) and one longer (2.49 Å) Ge–Ge bond lengths. The Ge–P bond length is 2.41 Å. In the third Ge site, Ge is bonded to four equivalent Ge atoms to form GeGe4 tetrahedra that share corners with four equivalent PGe4 tetrahedra and corners with eight GeGe3P tetrahedra. P is bonded to four Ge atoms to form PGe4 tetrahedra that share corners with twelve GeGe3P tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2Si4(ClO4)3 by Materials Project

(CaAl2Si4O12)2(Cl2)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two chlorane molecules and one CaAl2Si4O12 framework. In the CaAl2Si4O12 framework, there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.62 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.97 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.70 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.71 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two Al atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and two equivalent Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighth O site, O is bonded in a linear geometry to one Al and one Si atom. In the ninth O site, O is bonded in a linear geometry to two Si atoms. In the tenth O site, O is bonded in a linear geometry to one Al and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca and two equivalent Al atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Si atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiH42N14Cl3 by Materials Project

(Ti(NH3)8)2(NH3)12(Cl2)3 is Ammonia-derived structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of twelve ammonia molecules, six hydrochloric acid molecules, and two Ti(NH3)8 clusters. In each Ti(NH3)8 cluster, Ti3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are two shorter (2.29 Å) and six longer (2.30 Å) Ti–N bond lengths. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ti3+ and three H1+ atoms. There are a spread of N–H bond distances ranging from 1.02–1.04 Å. In the second N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ti3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ti3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N3- site, N3- is bonded in a trigonal non-coplanar geometry to one Ti3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2H2CSe4Cl16O5 by Materials Project

Ti2OCl6CO2(HSeOCl2)2(SeCl)2(Cl2)2 crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two carbon dioxide molecules, four chlorine molecules, four chloroselenurane molecules, two HSeOCl2 clusters, and two Ti2OCl6 clusters. In each HSeOCl2 cluster, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se3+ is bonded in a distorted L-shaped geometry to one O2- and one Cl1- atom. The Se–O bond length is 1.81 Å. The Se–Cl bond length is 2.39 Å. O2- is bonded in a distorted water-like geometry to one H1+ and one Se3+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted linear geometry to two Cl1- atoms. There are one shorter (2.08 Å) and one longer (2.92 Å) Cl–Cl bond lengths. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se3+ and one Cl1- atom. In each Ti2OCl6 cluster, Ti4+ is bonded to one O2- and three Cl1- atoms to form corner-sharing TiCl3O tetrahedra. The Ti–O bond length is 1.79 Å. There are two shorter (2.19 Å) and one longer (2.21 Å) Ti–Cl bond lengths. O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3(Cl3O4)2 by Materials Project

(Nb3O7)2O2(Cl2)6 crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twenty-four chlorine molecules, eight water molecules, and four Nb3O7 clusters. In each Nb3O7 cluster, Nb is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.73 Å) and four longer (2.10 Å) Nb–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Nb atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Replacing Pyridine with Pyrazine in Molecular Cobalt Catalysts: Effects on Electrochemical Properties and Aqueous H2 Generation

Four new molecular Co(II)tetrapyridyl complexes were synthesized and evaluated for their activity as catalysts for proton reduction in aqueous environments. The pyridine groups around the macrocycle were substituted for either one or two pyrazine groups. Single crystal X-ray analysis shows that the pyrazine groups have minimal impact on the Co(II)–N bond lengths and molecular geometry in general. X-band EPR spectroscopy confirms the Co(II) oxidation state and the electronic environment of the Co(II) center are only very slightly perturbed by the substitution of pyrazine groups around the macrocycle. The substitution of pyrazine groups has a substantial impact on the observed metal- and ligand-centered reduction potentials as well as the overall H2 catalytic activity in a multimolecular system using the [Ru(2,2′-bipyridine)3]Cl2 photosensitizer and ascorbic acid as a sacrificial electron donor. The results reveal interesting trends between the H2 catalytic activity for each catalyst and the driving force for electron transfer between either the reduced photosensitizer to catalyst step or the catalyst to proton reduction step. The work presented here showcases how even the difference of a single atom in a molecular catalyst can have an important impact on activity and suggests a pathway to optimize the photocatalytic activity and stability of molecular systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Observation of a New Polyhalide Phase in Ag-Cl 2 System at High Pressure

In this short contribution, we examine Raman spectroscopic data from high-pressure and high-temperature experiments with an Ag-Cl2 system, and find that they are in good agreement with previously observed and calculated spectra of polychloride species. Our results imply the formation of a hitherto unknown AgClx compound, which warrants further study.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Development of a Thermodynamic Database for Corrosion in Chloride MSRs

Control of the salt redox condition is the salient method for corrosion inhibition in molten salts. For chloride salt-fueled molten salt reactors of primary concern is the U(IV)/U(III) ratio, influenced directly by the Cl2 activity in the salt. Although thermodynamic assessments of MSR-relevant salts abound, none have included consideration of UCl4 which is essential to correctly describe the salt redox condition. This work reports the assessment of the NaCl-KCl-MgCl2 base salt with UCl3-UCl4 and corrosion chlorides involving Cr, Fe, and Ni as minor components and the resultant thermodynamic models. The effort utilized available thermodynamic measurements and phase equilibria complemented by differential scanning calorimetry determinations of phase equilibria. Example calculations explore the temperature and composition space to understand its influence on corrosion. The foregoing models are incorporated into an update of the Molten Salt Thermal Properties Database – Thermochemical which is publicly available.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗