Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “atomic bonding”

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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zr6BH42C12I13O12 by Materials Project

Zr6BC6H18(OI2)6(CH3OH)6I crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three hydriodic acid molecules, eighteen methanol molecules, and three Zr6BC6H18(OI2)6 clusters. In each Zr6BC6H18(OI2)6 cluster, Zr is bonded in a distorted single-bond geometry to one B, one O, and four I atoms. The Zr–B bond length is 2.69 Å. The Zr–O bond length is 1.93 Å. There are two shorter (2.91 Å) and two longer (2.95 Å) Zr–I bond lengths. B is bonded in an octahedral geometry to six equivalent Zr atoms. C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.41 Å. There are three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. O is bonded in a bent 150 degrees geometry to one Zr and one C atom. There are two inequivalent I sites. In the first I site, I is bonded in an L-shaped geometry to two equivalent Zr atoms. In the second I site, I is bonded in an L-shaped geometry to two equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CSN2 by Materials Project

CN2S is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four aminothiocyanate molecules. C4+ is bonded in a distorted single-bond geometry to one N1- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.87 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.48 Å. In the second N1- site, N1- is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a distorted single-bond geometry to one C4+ and one N1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnH8SO8 by Materials Project

ZnH8SO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZnH8SO8 clusters. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.17 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 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 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 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one S6+ atom. 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 Zn2+ and two H1+ atoms.

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 C6I3N4 by Materials Project

(C3N2)2(I)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four methenamine molecules and four I clusters. In each I cluster, there are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one I1- atom. The I–I bond length is 2.87 Å. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one I1- atom. The I–I bond length is 2.90 Å. In the third I1- site, I1- is bonded in a linear geometry to two I1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7WCl5O by Materials Project

WOCl4(Te)5Te2Cl crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of twenty tellurium molecules; four Te2Cl clusters; and two WOCl4 ribbons oriented in the (1, 0, 0) direction. In each Te2Cl cluster, Te+0.57+ is bonded in a single-bond geometry to one Cl1- atom. The Te–Cl bond length is 3.18 Å. Cl1- is bonded in a water-like geometry to two equivalent Te+0.57+ atoms. In each WOCl4 ribbon, W3+ is bonded to two equivalent O2- and four Cl1- atoms to form corner-sharing WCl4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.86 Å) and one longer (2.03 Å) W–O bond length. All W–Cl bond lengths are 2.41 Å. O2- is bonded in a linear geometry to two equivalent W3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one W3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one W3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ir2(NO2)12 by Materials Project

Ba3(N5O12)2(IrN)2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional and consists of two IrN clusters and one Ba3(N5O12)2 framework. In each IrN cluster, Ir4+ is bonded in a single-bond geometry to one N+2.83+ atom. The Ir–N bond length is 1.68 Å. N+2.83+ is bonded in a single-bond geometry to one Ir4+ atom. In the Ba3(N5O12)2 framework, there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are four shorter (2.92 Å) and eight longer (3.10 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to eight equivalent O2- atoms to form edge-sharing BaO8 hexagonal bipyramids. All Ba–O bond lengths are 2.89 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form edge-sharing BaO12 cuboctahedra. There are four shorter (2.86 Å) and eight longer (2.96 Å) Ba–O bond lengths. There are two inequivalent N+2.83+ sites. In the first N+2.83+ site, N+2.83+ is bonded in a distorted trigonal pyramidal geometry to four equivalent O2- atoms. All N–O bond lengths are 1.95 Å. In the second N+2.83+ site, N+2.83+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.29 Å) and one longer (1.52 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and two N+2.83+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one O2- atom. The O–O bond length is 1.32 Å. In the third O2- site, O2- is bonded in an L-shaped geometry to two equivalent N+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and one O2- atom. The O–O bond length is 1.31 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoC12N8(ClO5)2 by Materials Project

CoO4(C5N4)2(CO2)2(ClO)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two formic acid molecules, two C5N4 clusters, one ClO cluster, and one CoO4 cluster. In each C5N4 cluster, there are five inequivalent C+3.67+ sites. In the first C+3.67+ site, C+3.67+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.30 Å. In the second C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.42 Å) C–N bond length. In the third C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.39 Å) and one longer (1.58 Å) C–N bond length. In the fourth C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.32 Å) and one longer (1.40 Å) C–N bond length. In the fifth C+3.67+ site, C+3.67+ is bonded in a bent 120 degrees geometry to two N3- atoms. There is one shorter (1.35 Å) and one longer (1.38 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.67+ atoms. In the second N3- site, N3- is bonded in a bent 120 degrees geometry to two C+3.67+ atoms. In the third N3- site, N3- is bonded in a 3-coordinate geometry to three C+3.67+ atoms. In the fourth N3- site, N3- is bonded in a water-like geometry to two C+3.67+ atoms. In the ClO cluster, O2- is bonded in a distorted L-shaped geometry to two equivalent Cl1- atoms. There is one shorter (1.56 Å) and one longer (2.33 Å) O–Cl bond length. Cl1- is bonded in a 2-coordinate geometry to two equivalent O2- atoms. In the CoO4 cluster, Co2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.88 Å) Co–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Co2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C3S2ClO2F3 by Materials Project

C3S2O2ClF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two C3S2O2ClF3 clusters. there are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted single-bond geometry to one S2- and one O2- atom. The C–S bond length is 1.80 Å. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a trigonal non-coplanar geometry to one Cl1- and two F1- atoms. The C–Cl bond length is 1.76 Å. There is one shorter (1.35 Å) and one longer (1.37 Å) C–F bond length. In the third C4+ site, C4+ is bonded in a distorted bent 120 degrees geometry to one S2-, one O2-, and one F1- atom. The C–S bond length is 1.77 Å. The C–O bond length is 1.20 Å. The C–F bond length is 1.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to one C4+ and one S2- atom. The S–S bond length is 2.04 Å. In the second S2- site, S2- is bonded in a 1-coordinate geometry to one C4+, one S2-, one O2-, and two equivalent F1- atoms. The S–O bond length is 3.15 Å. There are one shorter (2.92 Å) and one longer (3.55 Å) S–F bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ and one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. Cl1- is bonded in a single-bond geometry to one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ and two equivalent S2- atoms. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCeC2O6F by Materials Project

BaCe(CO3)2F crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Ba(C1O3)2 sheets oriented in the (0, 0, 1) direction and three BaCe2C2(O3F)2 sheets oriented in the (0, 0, 1) direction. In each Ba(C1O3)2 sheet, Ba2+ is bonded in an octahedral geometry to six O2- atoms. All Ba–O bond lengths are 2.65 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+ and one C4+ atom. In each BaCe2C2(O3F)2 sheet, Ba2+ is bonded in a hexagonal planar geometry to six F1- atoms. There are three shorter (3.30 Å) and three longer (3.31 Å) Ba–F bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to three equivalent O2- and one F1- atom. All Ce–O bond lengths are 2.21 Å. The Ce–F bond length is 2.67 Å. In the second Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to three equivalent O2- and one F1- atom. All Ce–O bond lengths are 2.21 Å. The Ce–F bond length is 2.62 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one C4+, and one F1- atom. The O–F bond length is 2.58 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+, one C4+, and one F1- atom. The O–F bond length is 2.55 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 7-coordinate geometry to three equivalent Ba2+, one Ce3+, and three equivalent O2- atoms. In the second F1- site, F1- is bonded in a 7-coordinate geometry to three equivalent Ba2+, one Ce3+, and three equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScH13Cl2O7 by Materials Project

ScH11O6H2OCl2 crystallizes in the orthorhombic Pnnm space group. The structure is zero-dimensional and consists of eight hydrochloric acid molecules, four water molecules, and two ScH11O6 clusters. In each ScH11O6 cluster, Sc3+ is bonded to seven O2- atoms to form distorted edge-sharing ScO7 pentagonal bipyramids. There are a spread of Sc–O bond distances ranging from 2.08–2.23 Å. 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 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 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 single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sc3+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH6BrO5 by Materials Project

NaH6O5Br crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaH6O5Br sheet oriented in the (0, 0, 1) direction. Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.38–2.54 Å. There are six inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H+0.67+ site, H+0.67+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fourth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one H+0.67+, and one Br5+ atom. The O–Br bond length is 1.75 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Br5+ atom. The O–Br bond length is 1.77 Å. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H+0.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H+0.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H+0.67+ atoms. Br5+ is bonded in a water-like geometry to two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH18(NO6)3 by Materials Project

AlN2H14O13NO3(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four nitric acid molecules, eight water molecules, and one AlN2H14O13 framework. In the AlN2H14O13 framework, there are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. All Al–O bond lengths are 1.89 Å. In the second Al3+ site, Al3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Al–O bond distances ranging from 1.88–1.91 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are fourteen 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 1.00 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 1.01 Å. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the tenth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the eleventh 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 twelfth 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 thirteenth 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 fourteenth 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 thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom. In the second O2- site, O2- is bonded in a water-like geometry to one N5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one N5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one N5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one N5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Al3+ and two H1+ atoms. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one N5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2O by Materials Project

Ta2O is alpha Po structured and crystallizes in the cubic I-43m space group. The structure is zero-dimensional and consists of six tantalum molecules and two Ta5O4 clusters. In each Ta5O4 cluster, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted single-bond geometry to one O atom. The Ta–O bond length is 1.84 Å. In the second Ta site, Ta is bonded in a tetrahedral geometry to four equivalent O atoms. All Ta–O bond lengths are 1.88 Å. O is bonded in a distorted linear geometry to two Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSNCl6 by Materials Project

NbCl5NSCl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four niobium(v) chloride molecules and four NSCl clusters. In each NSCl cluster, N3+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.46 Å. S2- is bonded in a distorted bent 120 degrees geometry to one N3+ and one Cl1- atom. The S–Cl bond length is 2.14 Å. Cl1- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HOF by Materials Project

HOF is gamma plutonium-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hypofluorous acid molecules. H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. O is bonded in a distorted water-like geometry to one H and one F atom. The O–F bond length is 1.46 Å. F is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NO by Materials Project

NO crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four nitramide molecules. there are two inequivalent N sites. In the first N site, N is bonded in a single-bond geometry to one N atom. The N–N bond length is 1.38 Å. In the second N site, N is bonded in a distorted trigonal planar geometry to one N and two equivalent O atoms. Both N–O bond lengths are 1.24 Å. O is bonded in a single-bond geometry to one N atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7WBr5O by Materials Project

WOBr4(Te)5Te2Br crystallizes in the orthorhombic Pcca space group. The structure is one-dimensional and consists of twenty tellurium molecules; four Te2Br clusters; and two WOBr4 ribbons oriented in the (1, 0, 0) direction. In each Te2Br cluster, Te+0.57+ is bonded in a single-bond geometry to one Br1- atom. The Te–Br bond length is 3.30 Å. Br1- is bonded in a distorted L-shaped geometry to two equivalent Te+0.57+ atoms. In each WOBr4 ribbon, W3+ is bonded to two equivalent O2- and four Br1- atoms to form distorted corner-sharing WBr4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.91 Å) and one longer (1.98 Å) W–O bond length. There are two shorter (2.56 Å) and two longer (2.57 Å) W–Br bond lengths. O2- is bonded in a linear geometry to two equivalent W3+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to one W3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one W3+ atom.

36 MATERIALS SCIENCE↗