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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y3Ga(FeO3)4 by Materials Project

Y3Fe4GaO12 crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.45 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.47 Å. In the third Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.37–2.47 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent GaO4 tetrahedra and corners with four FeO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–O bond lengths are 1.90 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–O bond lengths are 1.90 Å. In the fourth Fe3+ site, Fe3+ is bonded to four equivalent O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–O bond lengths are 1.90 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ga–O bond lengths are 1.87 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Y3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra. In the second O2- site, O2- is bonded to two Y3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two Y3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Fe3+, and one Ga3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+, one Fe3+, and one Ga3+ atom. In the sixth O2- site, O2- is bonded to two Y3+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OY2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
NASA NTRS2005

Friction pull plug welding: chamfered heat sink pull plug design

The average strength of a pull plug weld is increased and weak bonding eliminated by providing a dual included angle at the top one third of the pull plug. Plugs using the included angle of the present invention had consistent high strength, no weak bonds and were substantially defect free. The dual angle of the pull plug body increases the heat and pressure of the weld in the region of the top one third of the plug. This allows the plug to form a tight high quality solid state bond. The dual angle was found to be successful in elimination of defects on both small and large plugs.

Coletta, Edmond R.↗
NASA NTRS1974

Photometry and polarimetry

A review of available information on the photometry, polarimetry, and narrow band spectrophotometry of Titan discusses five major categories: (1) brightness and color as a function of orbital position; (2) brightness and color as a function of solar phase angle; (3) geometric and bond albedo; (4) reflectance as a function of wavelength; and (5) polarization as a function of solar phase angle. It is concluded that a Saturn-like cloud model may be required to explain the sum of polarimetric and photometric observations.

Veverka, J.↗
DOE OSTI2020

Materials Data on U5P4S by Materials Project

U5P4S is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to six P atoms to form a mixture of corner and edge-sharing UP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.77 Å. In the second U site, U is bonded to six equivalent P atoms to form a mixture of corner and edge-sharing UP6 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.77 Å. In the third U site, U is bonded to three equivalent P and three equivalent S atoms to form a mixture of corner and edge-sharing UP3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All U–P bond lengths are 2.76 Å. All U–S bond lengths are 2.76 Å. There are two inequivalent P sites. In the first P site, P is bonded to six U atoms to form PU6 octahedra that share corners with three equivalent PU6 octahedra, corners with three equivalent SU6 octahedra, edges with three equivalent SU6 octahedra, and edges with nine PU6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second P site, P is bonded to six U atoms to form a mixture of corner and edge-sharing PU6 octahedra. The corner-sharing octahedral tilt angles are 0°. S is bonded to six equivalent U atoms to form SU6 octahedra that share corners with six equivalent PU6 octahedra, edges with six equivalent PU6 octahedra, and edges with six equivalent SU6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbGd2Ga5O12 by Materials Project

TbGd2Ga5O12 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.47 Å) Tb–O bond lengths. There are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Gd–O bond lengths. In the third Gd3+ site, Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Gd–O bond lengths. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. There are four shorter (2.02 Å) and two longer (2.03 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Tb3+, one Gd3+, and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Tb3+, one Gd3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2GdGa5O12 by Materials Project

Tb2GdGa5O12 crystallizes in the tetragonal I4_122 space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.47 Å) Tb–O bond lengths. In the second Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.47 Å) Tb–O bond lengths. In the third Tb3+ site, Tb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.37 Å) and four longer (2.47 Å) Tb–O bond lengths. Gd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.48 Å) Gd–O bond lengths. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. There are five shorter (2.02 Å) and one longer (2.03 Å) Ga–O bond lengths. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Ga–O bond lengths are 1.87 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Tb3+, one Gd3+, and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ga3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Tb3+, one Gd3+, and two Ga3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Tb3+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Tb3+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgO by Materials Project

MgO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Mg–O bond lengths are 2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.12 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.12 Å. In the fourth Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. All Mg–O bond lengths are 2.12 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner, edge, and face-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner, edge, and face-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgO by Materials Project

MgO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.12 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.12 Å. In the third Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing MgO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Mg–O bond lengths are 2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of face, edge, and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te7(OF5)6 by Materials Project

Te7(OF5)6 is Protactinium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Te7(OF5)6 cluster. there are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 42°. All Te–O bond lengths are 1.96 Å. In the second Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form corner-sharing TeOF5 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.94 Å. All Te–F bond lengths are 1.87 Å. In the third Te6+ site, Te6+ is bonded to one O2- and five F1- atoms to form corner-sharing TeOF5 octahedra. The corner-sharing octahedral tilt angles are 42°. The Te–O bond length is 1.94 Å. There is one shorter (1.86 Å) and four longer (1.87 Å) Te–F bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. The O–Te bond length is 1.94 Å. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ atoms. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.87 Å. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. The F–Te bond length is 1.86 Å. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta36B4C35 by Materials Project

Ta26C25Ta9C8TaBC(B)2BC1 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two boron molecules; one BC1 sheet oriented in the (0, 0, 1) direction; one Ta26C25 sheet oriented in the (0, 0, 1) direction; one Ta9C8 sheet oriented in the (0, 0, 1) direction; and one TaBC sheet oriented in the (0, 0, 1) direction. In the BC1 sheet, B3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. All B–C bond lengths are 1.83 Å. C4- is bonded in a distorted trigonal planar geometry to three equivalent B3+ atoms. In the Ta26C25 sheet, there are eighteen inequivalent Ta+3.56+ sites. In the first Ta+3.56+ site, Ta+3.56+ is bonded in a 3-coordinate geometry to three equivalent C4- atoms. There are one shorter (2.14 Å) and two longer (2.15 Å) Ta–C bond lengths. In the second Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ta–C bond lengths are 2.23 Å. In the third Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are five shorter (2.25 Å) and one longer (2.26 Å) Ta–C bond lengths. In the fourth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Ta–C bond lengths are 2.25 Å. In the fifth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.26 Å) Ta–C bond lengths. In the sixth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.25 Å) Ta–C bond lengths. In the seventh Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. In the eighth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. In the ninth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. In the tenth Ta+3.56+ site, Ta+3.56+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. In the eleventh Ta+3.56+ site, Ta+3.56+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.24 Å) Ta–C bond lengths. In the twelfth Ta+3.56+ site, Ta+3.56+ is bonded to six equivalent C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. In the thirteenth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. In the fourteenth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. In the fifteenth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.24 Å) Ta–C bond lengths. In the sixteenth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.23 Å. In the seventeenth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.23 Å) and two longer (2.24 Å) Ta–C bond lengths. In the eighteenth Ta+3.56+ site, Ta+3.56+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ta–C bond lengths are 2.25 Å. There are fifteen inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth C4- site, C4- is bonded to six equivalent Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.24 Å) C–Ta bond lengths. In the eleventh C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the thirteenth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourteenth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifteenth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All C–Ta bond lengths are 2.25 Å. In the Ta9C8 sheet, there are nine inequivalent Ta+3.56+ sites. In the first Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are five shorter (2.24 Å) and one longer (2.25 Å) Ta–C bond lengths. In the second Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ta–C bond distances ranging from 2.23–2.26 Å. In the third Ta+3.56+ site, Ta+3.56+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ta–C bond lengths are 2.26 Å. In the fourth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth Ta+3.56+ site, Ta+3.56+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. In the sixth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.24 Å) Ta–C bond lengths. In the seventh Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.23 Å) and four longer (2.24 Å) Ta–C bond lengths. In the eighth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.24 Å) and two longer (2.25 Å) Ta–C bond lengths. In the ninth Ta+3.56+ site, Ta+3.56+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TaC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–C bond lengths are 2.24 Å. There are eight inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All C–Ta bond lengths are 2.24 Å. In the fourth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. All C–Ta bond lengths are 2.24 Å. In the fifth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth C4- site, C4- is bonded to six Ta+3.56+ atoms to form a mixture of corner and edge-sharing CTa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the TaBC sheet, Ta+3.56+ is bonded in a single-bond geometry to one C4- atom. The Ta–C bond length is 2.08 Å. B3+ is bonded in a trigonal planar geometry to three equivalent C4- atoms. There are a spread of B–C bond distances ranging from 1.81–1.85 Å. C4- is bonded to one Ta+3.56+ and three equivalent B3+ atoms to form corner-sharing CTaB3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr8Fe2CuNiS16 by Materials Project

Cr8Fe2NiCuS16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six CrS6 octahedra. There are three shorter (2.36 Å) and three longer (2.41 Å) Cr–S bond lengths. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent NiS4 tetrahedra, and edges with six CrS6 octahedra. There are three shorter (2.36 Å) and three longer (2.42 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one CuS4 tetrahedra, corners with two equivalent NiS4 tetrahedra, corners with three FeS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.42 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one NiS4 tetrahedra, corners with two equivalent CuS4 tetrahedra, corners with three FeS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.42 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.16 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Fe–S bond lengths are 2.16 Å. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. All Ni–S bond lengths are 2.19 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. All Cu–S bond lengths are 2.24 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Ni2+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Cu1+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Ni2+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Fe+2.50+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Fe+2.50+ atom. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Fe+2.50+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Fe+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Cr8FeS16 by Materials Project

Cr8FeZn3S16 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent ZnS4 tetrahedra, and edges with six CrS6 octahedra. All Cr–S bond lengths are 2.41 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six ZnS4 tetrahedra and edges with six CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent FeS4 tetrahedra, corners with four ZnS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.42 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with five ZnS4 tetrahedra, and edges with six CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.42 Å. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Fe–S bond lengths are 2.31 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–S bond lengths are 2.35 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Zn–S bond lengths are 2.35 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with twelve CrS6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. All Zn–S bond lengths are 2.35 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted corner-sharing SZnCr3 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Cr3+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SCr3Fe trigonal pyramids. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded to three Cr3+ and one Zn2+ atom to form distorted SZnCr3 trigonal pyramids that share corners with twelve SZnCr3 trigonal pyramids and edges with three SCr3Fe trigonal pyramids. In the fifth S2- site, S2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SZnCr3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three equivalent Cr3+ and one Zn2+ atom to form distorted SZnCr3 trigonal pyramids that share corners with twelve SCr3Fe trigonal pyramids and edges with three equivalent SZnCr3 trigonal pyramids. In the seventh S2- site, S2- is bonded to three Cr3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SZnCr3 trigonal pyramids. In the eighth S2- site, S2- is bonded to three Cr3+ and one Zn2+ atom to form distorted SZnCr3 trigonal pyramids that share corners with nine SCr3Fe trigonal pyramids and edges with three SZnCr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10IBr4N5 by Materials Project

Ba10N5IBr4 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.85 Å. All Ba–Br bond lengths are 3.50 Å. In the second Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent I1- atoms to form a mixture of distorted edge and corner-sharing BaI3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.83 Å. All Ba–I bond lengths are 3.62 Å. In the third Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.84 Å. All Ba–Br bond lengths are 3.49 Å. In the fourth Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.85 Å. All Ba–Br bond lengths are 3.52 Å. In the fifth Ba2+ site, Ba2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing BaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ba–N bond lengths are 2.85 Å. All Ba–Br bond lengths are 3.52 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the second N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the third N3- site, N3- is bonded to six equivalent Ba2+ atoms to form edge-sharing NBa6 octahedra. I1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCo7O8 by Materials Project

LiCo7O8 is Caswellsilverite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CoO6 octahedra and edges with twelve equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–O bond lengths are 2.15 Å. There are two inequivalent Co+2.14+ sites. In the first Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten CoO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Co–O bond lengths are 2.13 Å. In the second Co+2.14+ site, Co+2.14+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra and edges with twelve equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 2.10 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Co+2.14+ atoms to form OCo6 octahedra that share corners with six equivalent OCo6 octahedra and edges with twelve OLiCo5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six equivalent OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. In the fifth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Co bond lengths. In the sixth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six equivalent OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Co bond lengths. In the seventh O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six equivalent OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Co bond lengths. In the eighth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Co bond lengths. In the ninth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six equivalent OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. There are one shorter (2.10 Å) and four longer (2.13 Å) O–Co bond lengths. In the tenth O2- site, O2- is bonded to one Li1+ and five Co+2.14+ atoms to form OLiCo5 octahedra that share corners with six OLiCo5 octahedra and edges with twelve OCo6 octahedra. The corner-sharing octahedral tilt angles are 0°. The O–Li bond length is 2.15 Å. All O–Co bond lengths are 2.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6SbH35C12Cl8O19 by Materials Project

V6C11H33O19CH2Cl2SbCl6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dichloromethane molecules, two SbCl6 clusters, and two V6C11H33O19 clusters. In each SbCl6 cluster, Sb is bonded in an octahedral geometry to six Cl atoms. There are a spread of Sb–Cl bond distances ranging from 2.41–2.43 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In each V6C11H33O19 cluster, there are six inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.38 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.39 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.34 Å. In the fourth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with four CH3O tetrahedra. There are a spread of V–O bond distances ranging from 1.61–2.22 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.32 Å. In the sixth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.25 Å. There are eleven inequivalent C sites. In the first C site, 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 1.44 Å. In the second C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the third C site, 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 1.44 Å. In the fourth C site, 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 1.45 Å. In the fifth C site, 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 1.44 Å. In the sixth C site, 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 1.45 Å. In the seventh C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the eighth C site, 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 1.44 Å. In the ninth C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the tenth C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the eleventh C site, 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 1.44 Å. There are thirty-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. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the twenty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the thirtieth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-first H site, H is bonded in a single-bond geometry to one C atom. In the thirty-second H site, H is bonded in a single-bond geometry to one C atom. In the thirty-third H site, H is bonded in a single-bond geometry to one C atom. There are nineteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a single-bond geometry to one V 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 V atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the seventh O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the eighth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the ninth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the tenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the eleventh O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the twelfth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the seventeenth O site, O is bonded in an octahedral geometry to six V atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one V atom. In the nineteenth O site, O is bonded in a single-bond geometry to one V atom.

36 MATERIALS SCIENCE↗
NASA NTRS2012

Flowfield Analysis of a Small Entry Probe (SPRITE) Tested in an Arc Jet

A novel concept of small size (diameter less than 15 inches) entry probes named SPRITE (Small Probe Re-entry Investigation for TPS Engineering) has been developed at NASA Ames Research Center (ARC). These flight probes have on-board data acquisition systems that have also been developed in parallel at NASA ARC by Greg Swanson1. Flight probes of this size facilitate testing over a wide range of conditions in arc jets available at NASA ARC, thereby fulfilling a 'test what you fly' paradigm. As indicated by the acronym, these probes, with suitably tailored trajectories, are primarily meant to be robotic flight test beds for TPS materials, although the design is flexible enough to accommodate additional objectives of flight-testing other vehicle subsystems. A first step towards establishing the feasibility of the SPRITE concept is to arc-jet test fully instrumented models at flight scale. In a follow-on to the Large-Scale Article Tests (LSAT2) performed in the 60 MW Interaction Heating Facility (IHF) in late 2008/early 2009, a full-scale model of Deep Space-2 (DS23) made of red oak was tested in the 20 MW Aerodynamic Heating Facility (AHF). There were no issues with mass capture by the diffuser for blunt bodies of roughly 15 inches diameter tested in the 18-inch nozzle of the AHF. Building on this initial success, two identical test articles - SPRITE-T1-1 and SPRITE-T1-2 (T1 indicating the choice of back shell geometry) - were fabricated, and one of them, SPRITE-T1-1, was tested in the AHF recently. Both these test articles, 14 inches in diameter, have a 45deg sphere-cone (like DS2) made of PICA bonded on to a 1/8th inch thick aluminum shell using RTV. The aft portion of the test article is a conical frustum (15deg cone angle) with LI-2200 bonded on to the aluminum shell. Each model is fully instrumented with: (a) thermocouples imbedded in plugs in the heat shield, (b) thermocouples bonded to the aluminum substructure; the thermocouples are distributed over the entire shell, and (c) a few strain gages. Data from some of the thermocouples and gages are acquired by the on-board data acquisition system (DAS), while data from the others are routed to the facility-provided DAS, thereby enabling a cross check on the in situ measurement capability. as inputs to v2.6.1 of the in-house materials thermal response code, FIAT

atmospheric entry↗
DOE OSTI2020

Materials Data on Sr4S3O by Materials Project

Sr4S3O is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to four equivalent S2- and two equivalent O2- atoms to form SrS4O2 octahedra that share corners with six equivalent SrS4O2 octahedra and edges with twelve SrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.95 Å. Both Sr–O bond lengths are 2.95 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent S2- atoms to form SrS6 octahedra that share corners with six equivalent SrS6 octahedra and edges with twelve SrS4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.95 Å. In the third Sr2+ site, Sr2+ is bonded to four equivalent S2- and two equivalent O2- atoms to form a mixture of edge and corner-sharing SrS4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.95 Å. Both Sr–O bond lengths are 2.95 Å. In the fourth Sr2+ site, Sr2+ is bonded to four equivalent S2- and two equivalent O2- atoms to form a mixture of edge and corner-sharing SrS4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sr–S bond lengths are 2.95 Å. Both Sr–O bond lengths are 2.95 Å. S2- is bonded to six Sr2+ atoms to form SSr6 octahedra that share corners with six equivalent SSr6 octahedra, edges with four equivalent OSr6 octahedra, and edges with eight equivalent SSr6 octahedra. The corner-sharing octahedral tilt angles are 0°. O2- is bonded to six Sr2+ atoms to form OSr6 octahedra that share corners with six equivalent OSr6 octahedra and edges with twelve equivalent SSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y9Er3Al20O48 by Materials Project

Er3Y9Al20O48 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.45 Å) Er–O bond lengths. In the second Er3+ site, Er3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.45 Å) Er–O bond lengths. There are six inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the fourth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the fifth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the sixth Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Al–O bond lengths are 1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. All Al–O bond lengths are 1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. All Al–O bond lengths are 1.78 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.95 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.95 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.95 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. All Al–O bond lengths are 1.95 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Er3+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Er3+, one Y3+, and two Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Y3+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗