Search NASA⌕ Search

SEARCH · Search NASA

Results for “alpha clustering”

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 199 records · Page 11
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li(ClO2)2 by Materials Project

Li(O2Cl)2 is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4_2/mmc space group. The structure is zero-dimensional and consists of two Li(O2Cl)2 clusters. Li is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Li–O bond lengths are 2.08 Å. O is bonded in an L-shaped geometry to one Li and one Cl atom. The O–Cl bond length is 1.54 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiBr7(N3F2)2 by Materials Project

Bi(N3Br3F)2BrF2 is alpha bismuth trifluoride structured and crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of four bismuth, elemental molecules; four BrF2 clusters; and eight N3Br3F clusters. In each BrF2 cluster, Br1- is bonded in a linear geometry to two equivalent F1- atoms. Both Br–F bond lengths are 1.92 Å. F1- is bonded in a single-bond geometry to one Br1- atom. In each N3Br3F cluster, N1+ is bonded in a single-bond geometry to one Br1- atom. The N–Br bond length is 1.78 Å. Br1- is bonded in a linear geometry to one N1+ and one F1- atom. The Br–F bond length is 2.41 Å. F1- is bonded in a trigonal non-coplanar geometry to three equivalent Br1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg(N3O13)2 by Materials Project

MgO8Ce(NO3)6 is alpha Niobium phosphide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Ce(NO3)6 clusters and two MgO8 clusters. In each Ce(NO3)6 cluster, Ce is bonded in a cuboctahedral geometry to twelve O atoms. There are a spread of Ce–O bond distances ranging from 2.53–2.62 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.28 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the second O site, O is bonded in a single-bond geometry to one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one N atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Ce and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ce and one N atom. In each MgO8 cluster, Mg is bonded in an octahedral geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.22 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the second O site, O is bonded in a 2-coordinate geometry to one Mg and one O atom. The O–O bond length is 1.30 Å. In the third O site, O is bonded in a 2-coordinate geometry to one Mg and one O atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoN6(ClO)2 by Materials Project

CoN5Cl2NO2 is alpha Niobium phosphide structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four nitrous acid molecules and four CoN5Cl2 clusters. In each CoN5Cl2 cluster, Co2+ is bonded in a single-bond geometry to three N+0.67+ atoms. There is one shorter (1.59 Å) and two longer (1.95 Å) Co–N bond length. There are three inequivalent N+0.67+ sites. In the first N+0.67+ site, N+0.67+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.51 Å. In the second N+0.67+ site, N+0.67+ is bonded in a 2-coordinate geometry to one Co2+ and one Cl1- atom. The N–Cl bond length is 1.53 Å. In the third N+0.67+ site, N+0.67+ is bonded in a single-bond geometry to one Co2+ atom. Cl1- is bonded in a bent 120 degrees geometry to two N+0.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi20(PtI12)3 by Materials Project

Bi20(PtI12)3 is alpha Niobium phosphide-derived structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Bi20(PtI12)3 cluster. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi+2.10+ atoms. There are four shorter (2.76 Å) and two longer (2.77 Å) Pt–Bi bond lengths. In the second Pt2- site, Pt2- is bonded in an octahedral geometry to six Bi+2.10+ atoms. There are a spread of Pt–Bi bond distances ranging from 2.76–2.78 Å. There are ten inequivalent Bi+2.10+ sites. In the first Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.10–3.28 Å. In the second Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are two shorter (3.11 Å) and two longer (3.28 Å) Bi–I bond lengths. In the third Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.03–3.42 Å. In the fourth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.04–3.40 Å. In the fifth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form a mixture of corner and edge-sharing BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.08–3.27 Å. In the sixth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form a mixture of corner and edge-sharing BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.10–3.23 Å. In the seventh Bi+2.10+ site, Bi+2.10+ is bonded to six I1- atoms to form edge-sharing BiI6 octahedra. There are a spread of Bi–I bond distances ranging from 3.05–3.21 Å. In the eighth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.10–3.28 Å. In the ninth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form BiPtI4 square pyramids that share a cornercorner with one BiPtI4 square pyramid, an edgeedge with one BiI6 octahedra, and edges with four BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.03–3.41 Å. In the tenth Bi+2.10+ site, Bi+2.10+ is bonded to one Pt2- and four I1- atoms to form a mixture of corner and edge-sharing BiPtI4 square pyramids. There are a spread of Bi–I bond distances ranging from 3.08–3.26 Å. There are eighteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to three Bi+2.10+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two Bi+2.10+ atoms. In the eighth I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two Bi+2.10+ atoms. In the tenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the eleventh I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the twelfth I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the thirteenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Bi+2.10+ atoms. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to three Bi+2.10+ atoms. In the fifteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Bi+2.10+ atoms. In the sixteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Bi+2.10+ atoms. In the seventeenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms. In the eighteenth I1- site, I1- is bonded in a distorted L-shaped geometry to two Bi+2.10+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Se2NCl3 by Materials Project

N2(Se2Cl3)2 is alpha carbon monoxide-like structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of sixteen ammonia molecules and sixteen Se2Cl3 clusters. In each Se2Cl3 cluster, there are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded in a distorted linear geometry to two Cl1- atoms. There are one shorter (2.27 Å) and one longer (2.57 Å) Se–Cl bond lengths. In the second Se1+ site, Se1+ is bonded in a distorted linear geometry to two Cl1- atoms. There are one shorter (2.25 Å) and one longer (2.62 Å) Se–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Se1+ atoms. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3H5 by Materials Project

B5H9BH is Cubic alpha N2-like structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four boranediylradical molecules and four B5H9 clusters. In each B5H9 cluster, there are three inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There is one shorter (1.19 Å) and two longer (1.31 Å) B–H bond length. In the second B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.38 Å. In the third B1- site, B1- is bonded in a distorted water-like geometry to two H+0.60+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the fourth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms. In the fifth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2H12BrN7 by Materials Project

P2N7H12Br is alpha Niobium phosphide structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two hydrobromic acid molecules and two P2N7H12 clusters. In each P2N7H12 cluster, there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.60–1.67 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.61–1.65 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the fifth N3- site, N3- is bonded in a trigonal planar geometry to one P5+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the sixth N3- site, N3- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh N3- site, N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H(C3N2)4 by Materials Project

(C3N2)8H2 is alpha carbon monoxide-like structured and crystallizes in the tetragonal P4mm space group. The structure is zero-dimensional and consists of one hydrogen molecule and one C3N2 cluster. In the C3N2 cluster, C+1.92+ is bonded in a bent 120 degrees geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.44 Å. N3- is bonded in a trigonal planar geometry to three equivalent C+1.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si12HN8 by Materials Project

(Si3N2)8H2 is alpha carbon monoxide-like structured and crystallizes in the tetragonal P4mm space group. The structure is zero-dimensional and consists of one hydrogen molecule and one Si3N2 cluster. In the Si3N2 cluster, there are three inequivalent Si2+ sites. In the first Si2+ site, Si2+ is bonded in a bent 120 degrees geometry to two equivalent N+2.88- atoms. Both Si–N bond lengths are 1.76 Å. In the second Si2+ site, Si2+ is bonded in a bent 120 degrees geometry to two equivalent N+2.88- atoms. Both Si–N bond lengths are 1.77 Å. In the third Si2+ site, Si2+ is bonded in a bent 120 degrees geometry to two N+2.88- atoms. Both Si–N bond lengths are 1.76 Å. There are two inequivalent N+2.88- sites. In the first N+2.88- site, N+2.88- is bonded in a trigonal planar geometry to three Si2+ atoms. In the second N+2.88- site, N+2.88- is bonded in a trigonal planar geometry to three Si2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(NCl2)3 by Materials Project

(YCl6)2(N2)3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twelve ammonia molecules and four YCl6 clusters. In each YCl6 cluster, Y3+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Y–Cl bond lengths are 2.62 Å. Cl1- is bonded in a single-bond geometry to one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2HS2NO6 by Materials Project

(KSO3)2NH is alpha carbon monoxide-like structured and crystallizes in the monoclinic Pc space group. The structure is zero-dimensional and consists of two ammonia molecules and two KSO3 clusters. In each KSO3 cluster, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.73 Å) and one longer (2.85 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.77 Å) and one longer (2.79 Å) K–O bond lengths. There are two inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.48 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and 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 single-bond geometry to 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 single-bond geometry to one S2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(NF2)3 by Materials Project

(VF6)2(N2)3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of twelve ammonia molecules and four VF6 clusters. In each VF6 cluster, V5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All V–F bond lengths are 1.82 Å. F1- is bonded in a single-bond geometry to one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B3H10N by Materials Project

NH3B3H7 is Cubic alpha N2-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azaniumylboron molecules and four B2H5 clusters. In each B2H5 cluster, there are two inequivalent B1- sites. In the first B1- site, B1- is bonded in a distorted trigonal non-coplanar geometry to three H+0.60+ atoms. There is two shorter (1.21 Å) and one longer (1.29 Å) B–H bond length. In the second B1- site, B1- is bonded in a 3-coordinate geometry to three H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.40 Å. There are five inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the second H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B1- atom. In the fifth H+0.60+ site, H+0.60+ is bonded in an L-shaped geometry to two B1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be(B3H7)2 by Materials Project

BeB5H13BH is alpha carbon monoxide-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four boranediylradical molecules and four BeB5H13 clusters. In each BeB5H13 cluster, Be2+ is bonded in a 4-coordinate geometry to four H+0.71+ atoms. There are a spread of Be–H bond distances ranging from 1.53–1.59 Å. There are five inequivalent B2- sites. In the first B2- site, B2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.71+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.34 Å. In the second B2- site, B2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.71+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the third B2- site, B2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.71+ atoms. There are a spread of B–H bond distances ranging from 1.19–1.35 Å. In the fourth B2- site, B2- is bonded in a distorted trigonal non-coplanar geometry to three H+0.71+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.34 Å. In the fifth B2- site, B2- is bonded in a tetrahedral geometry to four H+0.71+ atoms. There are a spread of B–H bond distances ranging from 1.20–1.26 Å. There are thirteen inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- atom. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- atom. In the third H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to one Be2+ and one B2- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- atom. In the sixth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to one Be2+ and one B2- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to one Be2+ and one B2- atom. In the eighth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to one Be2+ and one B2- atom. In the ninth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- atom. In the tenth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B2- atoms. In the eleventh H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B2- atoms. In the twelfth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to two B2- atoms. In the thirteenth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B2- 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 Rb2SbBr6 by Materials Project

(Rb)2SbBr6 is alpha bismuth trifluoride-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of sixteen rubidium molecules and eight SbBr6 clusters. In each SbBr6 cluster, Sb2- is bonded in an octahedral geometry to six Br atoms. There are two shorter (2.67 Å) and four longer (2.68 Å) Sb–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Sb2- atom. In the second Br site, Br is bonded in a single-bond geometry to one Sb2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3TlH24(ClO2)6 by Materials Project

(Na3H19O11)2(TlCl6)2(H2)4H2O2 is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two hydrogen molecules, one water molecule, one Na3H19O11 cluster, and one TlCl6 cluster. In the Na3H19O11 cluster, there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.43 Å. In the second Na1+ site, Na1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.56 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.58 Å. There are nineteen 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 single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.98 Å. In the eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the sixteenth 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 seventeenth 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 eighteenth 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 nineteenth 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 eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one H1+ atom. In the TlCl6 cluster, Tl3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 2.58–2.71 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Tl3+ atom.

36 MATERIALS SCIENCE↗