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At least 847 records · Page 47
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DOE OSTI2020

Materials Data on Cl(OF)2 by Materials Project

Cl(OF)2 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of eight Cl(OF)2 clusters. In four of the Cl(OF)2 clusters, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. Cl is bonded in a tetrahedral geometry to two equivalent O and two F atoms. There is one shorter (1.84 Å) and one longer (1.85 Å) Cl–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Cl atom. In the second F site, F is bonded in a single-bond geometry to one Cl atom. In four of the Cl(OF)2 clusters, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. Cl is bonded in a tetrahedral geometry to two equivalent O and two equivalent F atoms. Both Cl–F bond lengths are 1.84 Å. F is bonded in a single-bond geometry to one Cl atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Se2NCl5 by Materials Project

N2(Se2Cl5)2 is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight Se2Cl5 clusters. In four of the Se2Cl5 clusters, there are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.77 Å. In the second Se1+ site, Se1+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.24–2.70 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se1+ atoms. In four of the Se2Cl5 clusters, there are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.72 Å. In the second Se1+ site, Se1+ is bonded in a distorted T-shaped geometry to three Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.22–2.71 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Se1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V5O14 by Materials Project

V5O14 is Indium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two V5O14 clusters. In one of the V5O14 clusters, there are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.71–2.14 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.40 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.38 Å. In the fourth V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.54 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.52 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a single-bond geometry to one V atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eighth O site, O is bonded in a single-bond geometry to one V atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the tenth O site, O is bonded in a single-bond geometry to one V atom. In the eleventh O site, O is bonded in a single-bond geometry to one V atom. In the twelfth O site, O is bonded to six V atoms to form distorted edge-sharing OV6 octahedra. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In one of the V5O14 clusters, there are five inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.72–2.12 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.38 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.39 Å. In the fourth V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.53 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.55 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eighth O site, O is bonded in a single-bond geometry to one V atom. In the ninth O site, O is bonded in a single-bond geometry to one V atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the eleventh O site, O is bonded in a single-bond geometry to one V atom. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three V atoms. In the thirteenth O site, O is bonded to six V atoms to form distorted edge-sharing OV6 octahedra. In the fourteenth O site, O is bonded in a single-bond geometry to one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9C6N11 by Materials Project

C6N11H9 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of twelve C6N11H9 clusters. In four of the C6N11H9 clusters, there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. All C–N bond lengths are 1.35 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.36 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.03 Å. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent C4+ and one H1+ atom. The N–H bond length is 1.02 Å. There are five 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 eight of the C6N11H9 clusters, there are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.34–1.38 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.34 Å) and two longer (1.36 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.34 Å) and two longer (1.35 Å) C–N bond length. There are eleven inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventh N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the eighth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the ninth N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the tenth N3- site, N3- is bonded in a distorted trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. In the eleventh N3- site, N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are nine 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re2P3N2(Cl5O)3 by Materials Project

(RePNOCl6)2POCl3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four phosphorus oxychloride molecules and two RePNOCl6 clusters. In one of the RePNOCl6 clusters, there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to two N3-, one O2-, and three Cl1- atoms to form distorted ReN2Cl3O octahedra that share a cornercorner with one PCl3O tetrahedra. There is one shorter (1.72 Å) and one longer (2.04 Å) Re–N bond length. The Re–O bond length is 2.38 Å. There are one shorter (2.31 Å) and two longer (2.33 Å) Re–Cl bond lengths. In the second Re6+ site, Re6+ is bonded in a 6-coordinate geometry to two N3-, one O2-, and three Cl1- atoms. There is one shorter (1.71 Å) and one longer (2.01 Å) Re–N bond length. The Re–O bond length is 2.55 Å. There are a spread of Re–Cl bond distances ranging from 2.31–2.34 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one ReN2Cl3O octahedra. The corner-sharing octahedral tilt angles are 27°. The P–O bond length is 1.49 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to one O2- and three Cl1- atoms. The P–O bond length is 1.49 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Re6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Re6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re6+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one P5+ atom. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ 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 Re6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In one of the RePNOCl6 clusters, there are two inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to two N3-, one O2-, and three Cl1- atoms to form distorted ReN2Cl3O octahedra that share corners with two equivalent ReN2Cl3O octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 4–8°. There is one shorter (1.71 Å) and one longer (2.01 Å) Re–N bond length. The Re–O bond length is 2.42 Å. There are a spread of Re–Cl bond distances ranging from 2.32–2.34 Å. In the second Re6+ site, Re6+ is bonded to two N3-, one O2-, and three Cl1- atoms to form distorted ReN2Cl3O octahedra that share corners with two equivalent ReN2Cl3O octahedra and a cornercorner with one PCl3O tetrahedra. The corner-sharing octahedra tilt angles range from 4–8°. There is one shorter (1.71 Å) and one longer (2.02 Å) Re–N bond length. The Re–O bond length is 2.40 Å. There are one shorter (2.32 Å) and two longer (2.33 Å) Re–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one ReN2Cl3O octahedra. The corner-sharing octahedral tilt angles are 27°. The P–O bond length is 1.49 Å. There is two shorter (1.99 Å) and one longer (2.00 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one ReN2Cl3O octahedra. The corner-sharing octahedral tilt angles are 22°. The P–O bond length is 1.48 Å. There is one shorter (1.99 Å) and two longer (2.00 Å) P–Cl bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Re6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Re6+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Re6+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Re6+ and one P5+ atom. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ 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 Re6+ 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 the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Re6+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrN4Cl(O2F)2 by Materials Project

Cr(NF)2N2ClO4 is Iron carbide-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is zero-dimensional and consists of eight ammonia molecules, four ClO4 clusters, and four Cr(NF)2 clusters. In each ClO4 cluster, there are two 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 1.49 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.43 Å. Cl1- is bonded in a tetrahedral geometry to four O2- atoms. In each Cr(NF)2 cluster, Cr3+ is bonded in a distorted see-saw-like geometry to two equivalent N2+ and two equivalent F1- atoms. Both Cr–N bond lengths are 1.91 Å. Both Cr–F bond lengths are 1.79 Å. N2+ is bonded in a single-bond geometry to one Cr3+ atom. F1- is bonded in a single-bond geometry to one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsXe2F9 by Materials Project

Xe2F3AsF6 is alpha iridium vanadium-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of six AsF6 clusters and six Xe2F3 clusters. In each AsF6 cluster, As is bonded in an octahedral geometry to six F atoms. There are a spread of As–F bond distances ranging from 1.77–1.79 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a single-bond geometry to one As atom. The F–As bond length is 1.78 Å. In two of the Xe2F3 clusters, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.22 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.22 Å) Xe–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a bent 150 degrees geometry to two Xe atoms. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In four of the Xe2F3 clusters, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.22 Å) Xe–F bond lengths. In the second Xe site, Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.01 Å) and one longer (2.23 Å) Xe–F bond lengths. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Xe atoms. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Correlative STEM-APT characterization of radiation-induced segregation and precipitation of in-service BWR 304 stainless steel

In this study, radiation induced segregation and precipitation phenomena in an in-service boiling water reactor 304 stainless steel component were investigated using directly correlated 3D-atom probe tomography and scanning transmission electron microscopy. Significant quantitative differences in measured segregation at grain boundaries were found between the atom probe and energy dispersive spectroscopy measurements of the exact same locations. In particular, a much stronger Si segregation (~10 atomic% via atom probe versus ~4 atomic% via electron microscopy) and different Cr profile shapes were detected that are critical to models of radiation induced segregation and stress corrosion cracking behavior. These quantitative differences highlight the need for comparative microscopy and critical evaluation of limitations in each analytical method. Elemental segregation to dislocations and conjoined-clusters were also highlighted by atom probe; confirming and expanding upon what has been observed in test reactor neutron and accelerator-based ion irradiations.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CSNO2F3 by Materials Project

CF3SO2N crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of twelve formyl fluoride molecules and twelve NS(O)F2 clusters. In four of the NS(O)F2 clusters, N5+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N5+, one O2-, and two F1- atoms. The S–O bond length is 1.41 Å. Both S–F bond lengths are 1.57 Å. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In eight of the NS(O)F2 clusters, N5+ is bonded in a distorted single-bond geometry to one S2- atom. The N–S bond length is 1.50 Å. S2- is bonded in a tetrahedral geometry to one N5+, one O2-, and two F1- atoms. The S–O bond length is 1.41 Å. There is one shorter (1.57 Å) and one longer (1.58 Å) S–F bond length. O2- is bonded in a single-bond geometry to one S2- atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S2- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H9BrO4 by Materials Project

H2OH7O3Br crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four water molecules and four H7O3Br clusters. In two of the H7O3Br clusters, there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.13 Å. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.45 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. Br1- is bonded in a distorted single-bond geometry to one H1+ atom. In two of the H7O3Br clusters, there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- and one Br1- atom. The H–O bond length is 1.01 Å. The H–Br bond length is 2.16 Å. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.40 Å) H–O bond length. 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 0.97 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. Br1- is bonded in a 1-coordinate geometry to one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S by Materials Project

S is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight S clusters. In four of the S clusters, there are thirteen inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.00 Å) and one longer (2.12 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.00 Å) and one longer (2.18 Å) S–S bond lengths. In the third S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the fourth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.05 Å. In the sixth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.11 Å. In the seventh S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.05 Å) and one longer (2.07 Å) S–S bond lengths. In the eighth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.06 Å. In the ninth S site, S is bonded in a water-like geometry to two S atoms. In the tenth S site, S is bonded in a water-like geometry to two S atoms. In the eleventh S site, S is bonded in a water-like geometry to two S atoms. In the twelfth S site, S is bonded in a water-like geometry to two S atoms. In the thirteenth S site, S is bonded in a water-like geometry to two S atoms. In four of the S clusters, there are thirteen inequivalent S sites. In the first S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (1.99 Å) and one longer (2.13 Å) S–S bond lengths. In the second S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.04 Å. In the third S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.07 Å) S–S bond lengths. In the fourth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) S–S bond lengths. In the fifth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the sixth S site, S is bonded in a water-like geometry to two S atoms. In the seventh S site, S is bonded in a water-like geometry to two S atoms. In the eighth S site, S is bonded in a water-like geometry to two S atoms. There are one shorter (1.99 Å) and one longer (2.19 Å) S–S bond lengths. In the ninth S site, S is bonded in a water-like geometry to two S atoms. In the tenth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.07 Å. In the eleventh S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.12 Å. In the twelfth S site, S is bonded in a water-like geometry to two S atoms. The S–S bond length is 2.05 Å. In the thirteenth S site, S is bonded in a water-like geometry to two S atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H7NO6 by Materials Project

NO3H7O3 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of four nitric acid molecules and four H7O3 clusters. In two of the H7O3 clusters, there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.37 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the seventh 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 three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In two of the H7O3 clusters, there are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.23 Å) H–O bond length. 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 1.00 Å. In the seventh H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3S4Br3 by Materials Project

Re3S4Br3 is Copper structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re3S4Br3 clusters. In one of the Re3S4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.40–2.47 Å. The Re–Br bond length is 2.52 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.44 Å. The Re–Br bond length is 2.52 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.38–2.43 Å. The Re–Br bond length is 2.49 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom. In one of the Re3S4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are three shorter (2.40 Å) and one longer (2.41 Å) Re–S bond lengths. The Re–Br bond length is 2.50 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are a spread of Re–S bond distances ranging from 2.42–2.44 Å. The Re–Br bond length is 2.53 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four S2- and one Br1- atom to form edge-sharing ReS4Br square pyramids. There are one shorter (2.42 Å) and three longer (2.43 Å) Re–S bond lengths. The Re–Br bond length is 2.51 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3Se4Br3 by Materials Project

Re3Se4Br3 is Copper structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Re3Se4Br3 clusters. In one of the Re3Se4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.52–2.63 Å. The Re–Br bond length is 2.55 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.53–2.57 Å. The Re–Br bond length is 2.54 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.56 Å. The Re–Br bond length is 2.51 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In one of the Re3Se4Br3 clusters, there are three inequivalent Re+3.67+ sites. In the first Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.49–2.53 Å. The Re–Br bond length is 2.53 Å. In the second Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.55–2.59 Å. The Re–Br bond length is 2.55 Å. In the third Re+3.67+ site, Re+3.67+ is bonded to four Se2- and one Br1- atom to form edge-sharing ReSe4Br square pyramids. There are a spread of Re–Se bond distances ranging from 2.54–2.59 Å. The Re–Br bond length is 2.54 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the second Se2- site, Se2- is bonded in a 10-coordinate geometry to three Re+3.67+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Re+3.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 9-coordinate geometry to three Re+3.67+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one Re+3.67+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Re+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co8C24(SO7)3 by Materials Project

Co3C10O9Co5C14(SO4)3 is alpha La structured and crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Co3C10O9 clusters and four Co5C14(SO4)3 clusters. In each Co3C10O9 cluster, there are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.77–1.92 Å. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.93 Å. In the third Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.76–1.92 Å. There are ten inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a 3-coordinate geometry to three Co2+ atoms. In the second C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In each Co5C14(SO4)3 cluster, there are five inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three C+1.33+ and two S2- atoms. There are a spread of Co–C bond distances ranging from 1.75–1.95 Å. There are one shorter (2.18 Å) and one longer (2.29 Å) Co–S bond lengths. In the second Co2+ site, Co2+ is bonded in a 4-coordinate geometry to four C+1.33+ atoms. There are a spread of Co–C bond distances ranging from 1.78–1.93 Å. In the third Co2+ site, Co2+ is bonded in a 2-coordinate geometry to three C+1.33+ and two S2- atoms. There are a spread of Co–C bond distances ranging from 1.75–1.95 Å. There are one shorter (2.18 Å) and one longer (2.29 Å) Co–S bond lengths. In the fourth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.33+ and one S2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.88 Å. The Co–S bond length is 2.34 Å. In the fifth Co2+ site, Co2+ is bonded in a 4-coordinate geometry to three C+1.33+ and one S2- atom. There are a spread of Co–C bond distances ranging from 1.76–1.89 Å. The Co–S bond length is 2.34 Å. There are fourteen inequivalent C+1.33+ sites. In the first C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.33+ site, C+1.33+ is bonded in a distorted trigonal planar geometry to one Co2+ and two S2- atoms. Both C–S bond lengths are 1.74 Å. In the fifth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.33+ site, C+1.33+ is bonded in a distorted single-bond geometry to two Co2+ and one O2- atom. The C–O bond length is 1.19 Å. In the seventh C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.15 Å. In the ninth C+1.33+ site, C+1.33+ is bonded in a 1-coordinate geometry to two Co2+ and one S2- atom. The C–S bond length is 1.75 Å. In the tenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+1.33+ site, C+1.33+ is bonded in a linear geometry to one Co2+ and one O2- atom. The C–O bond length is 1.16 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Co2+ and one C+1.33+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Co2+ and one C+1.33+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Co2+ and one C+1.33+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+1.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H4Os3C10O9 by Materials Project

Os3C10H4O9 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four Os3C10H4O9 clusters. In two of the Os3C10H4O9 clusters, there are three inequivalent Os+0.67- sites. In the first Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.90–2.12 Å. There is one shorter (1.84 Å) and one longer (1.87 Å) Os–H bond length. In the second Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.90–2.11 Å. Both Os–H bond lengths are 1.86 Å. In the third Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.91–2.12 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Os–H bond length. There are ten inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted rectangular see-saw-like geometry to three Os+0.67- and one H1+ atom. The C–H bond length is 1.09 Å. In the second C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In two of the Os3C10H4O9 clusters, there are three inequivalent Os+0.67- sites. In the first Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.90–2.11 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) Os–H bond length. In the second Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.91–2.12 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Os–H bond length. In the third Os+0.67- site, Os+0.67- is bonded to four C+1.60+ and two H1+ atoms to form distorted edge-sharing OsH2C4 octahedra. There are a spread of Os–C bond distances ranging from 1.91–2.12 Å. There is one shorter (1.84 Å) and one longer (1.85 Å) Os–H bond length. There are ten inequivalent C+1.60+ sites. In the first C+1.60+ site, C+1.60+ is bonded in a distorted rectangular see-saw-like geometry to three Os+0.67- and one H1+ atom. The C–H bond length is 1.09 Å. In the second C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+1.60+ site, C+1.60+ is bonded in a distorted linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+1.60+ site, C+1.60+ is bonded in a linear geometry to one Os+0.67- and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the second H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the third H1+ site, H1+ is bonded in a water-like geometry to two Os+0.67- atoms. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.60+ atom. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+1.60+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2H2O3 by Materials Project

Si2H2O3 is beta Sn structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two Si2H2O3 clusters. In one of the Si2H2O3 clusters, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.78 Å. In the second Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.08 Å. In the third Si4+ site, Si4+ is bonded in a distorted L-shaped geometry to two O2- atoms. There is one shorter (1.71 Å) and one longer (1.89 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.80–1.88 Å. In the fifth Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (1.72 Å) and one longer (2.28 Å) Si–O bond lengths. In the sixth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.68–2.03 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.71–1.97 Å. In the eighth Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.96 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.97 Å. In the tenth Si4+ site, Si4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.85 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1- site, H1- is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.63 Å) H–O bond length. In the fourth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. In the seventh H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the eighth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.07 Å. In the ninth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth 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 fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Si4+ and one H1- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Si4+ and one H1- atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Si4+ and two H1- atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and two H1- atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and two H1- atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In one of the Si2H2O3 clusters, there are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.12 Å. In the second Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–2.00 Å. In the third Si4+ site, Si4+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–2.34 Å. In the fourth Si4+ site, Si4+ is bonded in an L-shaped geometry to two O2- atoms. There is one shorter (1.70 Å) and one longer (1.94 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–2.10 Å. In the sixth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.93 Å. In the seventh Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–1.88 Å. In the eighth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.69–1.97 Å. In the ninth Si4+ site, Si4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.70–1.98 Å. In the tenth Si4+ site, Si4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.66–1.80 Å. There are ten inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1- site, H1- is bonded in a distorted 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 0.98 Å. In the fifth H1- site, H1- is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1- site, H1- is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. 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 distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.61 Å) H–O bond length. In the ninth 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 tenth 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 fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1- atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Si4+ and one H1- atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to two Si4+ and two H1- atoms. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and two H1- atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Si4+ and one H1- atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Si4+ and one H1- atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Si4+ and one H1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Sn2H3N by Materials Project

Rb2NH3(Sn)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen 7440-31-5 molecules and eight Rb2NH3 clusters. In four of the Rb2NH3 clusters, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one N3- and two H1- atoms. The Rb–N bond length is 3.18 Å. There are one shorter (3.13 Å) and one longer (3.15 Å) Rb–H bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one N3- atom. The Rb–N bond length is 3.05 Å. N3- is bonded in a trigonal non-coplanar geometry to two Rb1+ and three H1- atoms. There is two shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the third H1- site, H1- is bonded in a single-bond geometry to one N3- atom. In four of the Rb2NH3 clusters, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one N3- and one H1- atom. The Rb–N bond length is 3.37 Å. The Rb–H bond length is 3.22 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to one N3- and one H1- atom. The Rb–N bond length is 3.08 Å. The Rb–H bond length is 3.11 Å. N3- is bonded in a trigonal non-coplanar geometry to two Rb1+ and three H1- atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Rb1+ and 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 Rb1+ and one N3- atom.

36 MATERIALS SCIENCE↗