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DOE OSTI2020

Materials Data on NbF5 by Materials Project

NbF5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two NbF5 clusters. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Nb–F bond distances ranging from 1.87–2.12 Å. In the second Nb5+ site, Nb5+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Nb–F bond distances ranging from 1.87–2.11 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaF5 by Materials Project

TaF5 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two TaF5 clusters. there are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–F bond distances ranging from 1.86–2.10 Å. In the second Ta5+ site, Ta5+ is bonded to six F1- atoms to form corner-sharing TaF6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ta–F bond distances ranging from 1.86–2.10 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the third F1- site, F1- is bonded in a linear geometry to two Ta5+ atoms. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2C4Br3N by Materials Project

Ag2Br3C4N crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four C4N clusters and two Ag2Br3 ribbons oriented in the (1, 0, 0) direction. In each C4N cluster, there are three inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.44 Å. In the second C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.57 Å. In the third C1+ site, C1+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.69 Å. N3- is bonded in a 4-coordinate geometry to four C1+ atoms. In each Ag2Br3 ribbon, Ag1+ is bonded to four Br1- atoms to form a mixture of distorted edge and corner-sharing AgBr4 tetrahedra. There are a spread of Ag–Br bond distances ranging from 2.58–2.93 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Ag1+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ag1+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlTeH6C2Br3 by Materials Project

AlC2H6TeBr3 crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four AlC2H6TeBr3 clusters. Al3+ is bonded in a tetrahedral geometry to one Te2- and three Br1- atoms. The Al–Te bond length is 2.75 Å. There are two shorter (2.31 Å) and one longer (2.32 Å) Al–Br bond lengths. C2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one Te2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Te bond length is 2.15 Å. There are three 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. Te2- is bonded in a 3-coordinate geometry to one Al3+ and two equivalent C2- atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoBr3N5 by Materials Project

CoN5Br3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CoN5Br3 clusters. Co4+ is bonded in a 4-coordinate geometry to five N+1.40- atoms. There are a spread of Co–N bond distances ranging from 1.56–2.15 Å. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a 3-coordinate geometry to one Co4+, two equivalent N+1.40-, and one Br1+ atom. Both N–N bond lengths are 1.28 Å. The N–Br bond length is 2.01 Å. In the second N+1.40- site, N+1.40- is bonded in a single-bond geometry to one Co4+ atom. In the third N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Co4+ and two equivalent Br1+ atoms. Both N–Br bond lengths are 1.89 Å. In the fourth N+1.40- site, N+1.40- is bonded in a distorted L-shaped geometry to one Co4+ and one N+1.40- atom. There are two inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one N+1.40- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AuSeCl7 by Materials Project

AuSeCl7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two AuSeCl7 clusters. Au3+ is bonded in a rectangular see-saw-like geometry to four Cl1- atoms. There are a spread of Au–Cl bond distances ranging from 2.30–2.35 Å. Se4+ is bonded in a distorted octahedral geometry to six Cl1- atoms. There are a spread of Se–Cl bond distances ranging from 2.20–2.96 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Au3+ and one Se4+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Au3+ and one Se4+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Au3+ and one Se4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Au3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoBr3N5 by Materials Project

CoN5Br3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four CoN5Br3 clusters. Co4+ is bonded in a 2-coordinate geometry to five N+1.40- atoms. There are a spread of Co–N bond distances ranging from 1.60–2.22 Å. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a T-shaped geometry to one Co4+ and two equivalent N+1.40- atoms. Both N–N bond lengths are 1.20 Å. In the second N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Co4+ and one Br1+ atom. The N–Br bond length is 1.81 Å. In the third N+1.40- site, N+1.40- is bonded in a distorted single-bond geometry to one Co4+ and two equivalent Br1+ atoms. Both N–Br bond lengths are 1.90 Å. In the fourth N+1.40- site, N+1.40- is bonded in a 2-coordinate geometry to one Co4+ and one N+1.40- atom. There are two inequivalent Br1+ sites. In the first Br1+ site, Br1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second Br1+ site, Br1+ is bonded in a single-bond geometry to one N+1.40- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlTeH6C2Cl3 by Materials Project

AlC2H6TeCl3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four AlC2H6TeCl3 clusters. Al3+ is bonded in a distorted tetrahedral geometry to one Te2- and three Cl1- atoms. The Al–Te bond length is 2.75 Å. There are two shorter (2.14 Å) and one longer (2.15 Å) Al–Cl bond lengths. C2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ and one Te2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–Te bond length is 2.15 Å. There are three 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. Te2- is bonded in a 3-coordinate geometry to one Al3+ and two equivalent C2- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbSO2F5 by Materials Project

SbSO2F5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four SbSO2F5 clusters. Sb3+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Sb–O bond length is 2.17 Å. There is four shorter (1.90 Å) and one longer (1.91 Å) Sb–F bond length. S6+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.43 Å) and one longer (1.49 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one S6+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlH6C2SeCl3 by Materials Project

AlC2H6SeCl3 is beta Sn-like structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four AlC2H6SeCl3 clusters. Al3+ is bonded in a tetrahedral geometry to one Se2- and three Cl1- atoms. The Al–Se bond length is 2.54 Å. There are two shorter (2.14 Å) and one longer (2.15 Å) Al–Cl bond lengths. C2- is bonded in a trigonal non-coplanar geometry to three H1+ and one Se2- atom. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–Se bond length is 1.96 Å. There are three 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. Se2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two equivalent C2- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Space shuttle with common fuel tank for liquid rocket booster and main engines (supertanker space shuttle)

An operation and schedule enhancement is shown that replaces the four-body cluster (Space Shuttle Orbiter (SSO), external tank, and two solid rocket boosters) with a simpler two-body cluster (SSO and liquid rocket booster/external tank). At staging velocity, the booster unit (liquid-fueled booster engines and vehicle support structure) is jettisoned while the remaining SSO and supertank continues on to orbit. The simpler two-bodied cluster reduces the processing and stack time until SSO mate from 57 days (for the solid rocket booster) to 20 days (for the liquid rocket booster). The areas in which liquid booster systems are superior to solid rocket boosters are discussed. Alternative and future generation vehicles are reviewed to reveal greater performance and operations enhancements with more modifications to the current methods of propulsion design philosophy, e.g., combined cycle engines, and concentric propellant tanks.

Thorpe, Douglas G.↗
DOE OSTI2020

Materials Data on SnCl3O4 by Materials Project

SnO4Cl3 is alpha structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two SnO4Cl3 clusters. Sn is bonded in a 6-coordinate geometry to three O and three Cl atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.14 Å. There are a spread of Sn–Cl bond distances ranging from 2.34–2.46 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two equivalent Sn and one O atom. The O–O bond length is 1.79 Å. In the second O site, O is bonded in a single-bond geometry to one Sn atom. In the third O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.22 Å. In the fourth O site, O is bonded in a single-bond geometry to one O atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sn atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GeXeF10 by Materials Project

XeF5GeF5 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of four XeF5 clusters and two GeF5 ribbons oriented in the (1, 0, 0) direction. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is one shorter (1.97 Å) and four longer (1.98 Å) Xe–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In each GeF5 ribbon, Ge is bonded to six F atoms to form corner-sharing GeF6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ge–F bond distances ranging from 1.79–1.94 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Ge atom. In the second F site, F is bonded in a single-bond geometry to one Ge atom. In the third F site, F is bonded in a bent 150 degrees geometry to two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2NCl5 by Materials Project

Si2NCl5 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Si2NCl5 clusters. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two equivalent N3- and two Cl1- atoms to form SiN2Cl2 tetrahedra that share corners with two equivalent SiNCl3 tetrahedra and an edgeedge with one SiN2Cl2 tetrahedra. Both Si–N bond lengths are 1.75 Å. Both Si–Cl bond lengths are 2.03 Å. In the second Si4+ site, Si4+ is bonded to one N3- and three Cl1- atoms to form corner-sharing SiNCl3 tetrahedra. The Si–N bond length is 1.71 Å. All Si–Cl bond lengths are 2.04 Å. N3- is bonded in a distorted T-shaped geometry to three Si4+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SeN by Materials Project

NSe is red selenium-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four NSe clusters. there are four inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a bent 120 degrees geometry to two Se1- atoms. Both N–Se bond lengths are 1.81 Å. In the second N1+ site, N1+ is bonded in a bent 120 degrees geometry to two Se1- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) N–Se bond length. In the third N1+ site, N1+ is bonded in a bent 120 degrees geometry to two Se1- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) N–Se bond length. In the fourth N1+ site, N1+ is bonded in a bent 120 degrees geometry to two Se1- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) N–Se bond length. There are four inequivalent Se1- sites. In the first Se1- site, Se1- is bonded in a water-like geometry to two N1+ atoms. In the second Se1- site, Se1- is bonded in a water-like geometry to two N1+ atoms. In the third Se1- site, Se1- is bonded in a water-like geometry to two N1+ atoms. In the fourth Se1- site, Se1- is bonded in a water-like geometry to two N1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSCl6O by Materials Project

ZrSOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two ZrSOCl6 clusters. Zr4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing ZrCl5O octahedra. The Zr–O bond length is 2.39 Å. There are a spread of Zr–Cl bond distances ranging from 2.36–2.62 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.47 Å. Both S–Cl bond lengths are 2.07 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Zr4+ and one S4+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Zr4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Zr4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PNF2 by Materials Project

PNF2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PNF2 clusters. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.56 Å. Both P–F bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to two N3- and two F1- atoms to form corner-sharing PN2F2 tetrahedra. Both P–N bond lengths are 1.55 Å. There is one shorter (1.56 Å) and one longer (1.57 Å) P–F bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to two P5+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSCl6O by Materials Project

TiSOCl6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiSOCl6 clusters. Ti4+ is bonded to one O2- and five Cl1- atoms to form edge-sharing TiCl5O octahedra. The Ti–O bond length is 2.37 Å. There are a spread of Ti–Cl bond distances ranging from 2.21–2.49 Å. S4+ is bonded in a trigonal non-coplanar geometry to one O2- and two Cl1- atoms. The S–O bond length is 1.46 Å. Both S–Cl bond lengths are 2.08 Å. O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one S4+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one S4+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗