Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Atomic clusters”

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

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

At least 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SnCl8O25 by Materials Project

(Sn(O4Cl)6)2(ClO)2Cl2 is zeta silver zinc structured and crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of three hydrochloric acid molecules, three hypochlorous acid molecules, and three Sn(O4Cl)6 clusters. In each Sn(O4Cl)6 cluster, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six ClO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Sn–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Sn and one Cl atom. The O–Cl bond length is 1.56 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Sn and one Cl atom. The O–Cl bond length is 1.60 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrP3H18C6(SO)6 by Materials Project

CrC6P3H18(SO)6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four CrC6P3H18(SO)6 clusters. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share edges with three PS2O2 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.45–2.47 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.45 Å. In the third C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent S2- and two equivalent O2- atoms to form distorted PS2O2 tetrahedra that share corners with two equivalent CH3O tetrahedra and an edgeedge with one CrS6 octahedra. Both P–S bond lengths are 2.00 Å. Both P–O bond lengths are 1.61 Å. In the second P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra and an edgeedge with one CrS6 octahedra. There are one shorter (2.00 Å) and one longer (2.01 Å) P–S bond lengths. There is one shorter (1.60 Å) and one longer (1.61 Å) P–O bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Cr3+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoH8SO8 by Materials Project

CoH8SO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoH8SO8 clusters. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.08–2.15 Å. There are eight 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 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 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 0.98 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeP3H18C6(SO)6 by Materials Project

FeC6P3H18(SO)6 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four FeC6P3H18(SO)6 clusters. Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share edges with three PS2O2 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.41–2.58 Å. There are three inequivalent C2- sites. In the first C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.46 Å. In the second C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the third C2- site, C2- is bonded to three H1+ and one O2- atom to form CH3O tetrahedra that share a cornercorner with one PS2O2 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two equivalent S2- and two equivalent O2- atoms to form distorted PS2O2 tetrahedra that share corners with two equivalent CH3O tetrahedra and an edgeedge with one FeS6 octahedra. Both P–S bond lengths are 2.01 Å. Both P–O bond lengths are 1.60 Å. In the second P5+ site, P5+ is bonded to two S2- and two O2- atoms to form distorted PS2O2 tetrahedra that share corners with two CH3O tetrahedra and an edgeedge with one FeS6 octahedra. There are one shorter (1.99 Å) and one longer (2.01 Å) P–S bond lengths. Both P–O bond lengths are 1.61 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C2- atom. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Fe3+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Fe3+ and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Fe3+ and one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one C2- and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(ClO4)4 by Materials Project

Ce(O4Cl)4 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four Ce(O4Cl)4 clusters. Ce is bonded to eight O atoms to form distorted CeO8 hexagonal bipyramids that share edges with four ClO4 tetrahedra. There are a spread of Ce–O bond distances ranging from 2.37–2.42 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.52 Å. In the second O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.53 Å. In the third O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.54 Å. In the fourth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.53 Å. In the fifth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.52 Å. In the sixth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.53 Å. In the seventh O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.53 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the ninth O site, O is bonded in a water-like geometry to one Ce and one Cl atom. The O–Cl bond length is 1.52 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the eleventh O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the thirteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fifteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one CeO8 hexagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one CeO8 hexagonal bipyramid. In the third Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one CeO8 hexagonal bipyramid. In the fourth Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share an edgeedge with one CeO8 hexagonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH12S2(NO5)2 by Materials Project

MnH12S2(NO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two MnH12S2(NO5)2 clusters. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SNO3 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.15–2.25 Å. N5+ is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one S2- atom. Both N–H bond lengths are 1.03 Å. The N–S bond length is 1.68 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. 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 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 1.00 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N5+ atom. 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. S2- is bonded to one N5+ and three O2- atoms to form SNO3 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH8(ClO6)2 by Materials Project

MgH8(O6Cl)2 is alpha structured and crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two MgH8(O6Cl)2 clusters. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.48 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgH8(ClO6)2 by Materials Project

MgH8(O6Cl)2 is alpha structured and crystallizes in the monoclinic C2 space group. The structure is zero-dimensional and consists of two MgH8(O6Cl)2 clusters. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent ClO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.18 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Mg and two H atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Mg and one Cl atom. The O–Cl bond length is 1.50 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.47 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Mg and two equivalent H atoms. Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2H18C3(IN)9 by Materials Project

(CN3H6)3Bi2I9 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of twelve guanidinium molecules and four Bi2I9 clusters. In each Bi2I9 cluster, Bi3+ is bonded to six I1- atoms to form face-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 2.97–3.32 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Bi3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Bi3+ atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H18C3(IN)9 by Materials Project

(CN3H6)3Sb2I9 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of twelve guanidinium molecules and four Sb2I9 clusters. In each Sb2I9 cluster, Sb3+ is bonded to six I1- atoms to form face-sharing SbI6 octahedra. There are a spread of Sb–I bond distances ranging from 2.88–3.30 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms. In the second I1- site, I1- is bonded in a single-bond geometry to one Sb3+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoC8(SF3)4 by Materials Project

CoC8(SF3)4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one CoC8(SF3)4 cluster. Co2+ is bonded to five S2- atoms to form edge-sharing CoS5 trigonal bipyramids. There are a spread of Co–S bond distances ranging from 2.16–2.41 Å. There are eight inequivalent C+2.25+ sites. In the first C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.69 Å. In the second C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.69 Å. In the third C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the fourth C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of C–F bond distances ranging from 1.35–1.37 Å. In the fifth C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.72 Å. In the sixth C+2.25+ site, C+2.25+ is bonded in a distorted single-bond geometry to one S2- atom. The C–S bond length is 1.69 Å. In the seventh C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There is two shorter (1.36 Å) and one longer (1.37 Å) C–F bond length. In the eighth C+2.25+ site, C+2.25+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. All C–F bond lengths are 1.36 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Co2+ and one C+2.25+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Co2+, one C+2.25+, and two F1- atoms. There are one shorter (2.79 Å) and one longer (3.34 Å) S–F bond lengths. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Co2+, one C+2.25+, and one F1- atom. The S–F bond length is 2.79 Å. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Co2+, one C+2.25+, and one F1- atom. The S–F bond length is 2.77 Å. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one C+2.25+ and one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VSO8 by Materials Project

VO2SO4O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four oxygen molecules and two VO2SO4 clusters. In each VO2SO4 cluster, V is bonded to four O atoms to form VO4 tetrahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–1.90 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with two equivalent VO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.56 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one V and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one V and one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a single-bond geometry to one V atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnP3C4NO12 by Materials Project

CZn(PO4)3C3N crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; two medicinal charcoal molecules; and one Zn(PO4)3 cluster. In the Zn(PO4)3 cluster, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.96 Å) Zn–O bond length. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one ZnO4 tetrahedra. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnH20C2S2(NO2)6 by Materials Project

MnH8(SO6)2(CN3H6)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two guanidinium molecules and one MnH8(SO6)2 cluster. In the MnH8(SO6)2 cluster, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are four shorter (2.18 Å) and two longer (2.25 Å) Mn–O bond lengths. There are four 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 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 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. S2- is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one S2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNb2Cl11 by Materials Project

KNbCl6NbCl5 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NbCl5 cluster and one KNbCl6 sheet oriented in the (0, 0, 1) direction. In the NbCl5 cluster, Nb5+ is bonded to six Cl1- atoms to form edge-sharing NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.29–2.61 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms. In the KNbCl6 sheet, K1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.40–3.75 Å. Nb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Nb–Cl bond distances ranging from 2.30–2.53 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent K1+ and one Nb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one K1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VSO10 by Materials Project

VSO8O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four oxygen molecules and four VSO8 clusters. In each VSO8 cluster, V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share a cornercorner with one SO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.63–1.95 Å. S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one VO5 trigonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one V atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one V atom. 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 single-bond geometry to one V atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one V and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCl2O13 by Materials Project

UO13Cl2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four UO13Cl2 clusters. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with two ClO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.85–2.50 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Cl atom. The O–Cl bond length is 1.50 Å. In the tenth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the eleventh O site, O is bonded in a single-bond geometry to one U atom. In the twelfth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one U and one Cl atom. The O–Cl bond length is 1.50 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(NCl3)3 by Materials Project

(N2)3(Bi2Cl9)2 is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is zero-dimensional and consists of six ammonia molecules and two Bi2Cl9 clusters. In each Bi2Cl9 cluster, Bi5+ is bonded to six Cl1- atoms to form face-sharing BiCl6 octahedra. There are three shorter (2.46 Å) and three longer (2.75 Å) Bi–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi5+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Bi5+ atoms.

36 MATERIALS SCIENCE↗