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At least 775 records · Page 43
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DOE OSTI2020

Materials Data on Ba3UIn2O9 by Materials Project

Ba3UIn2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent UO6 octahedra, and faces with six equivalent InO6 octahedra. There are six shorter (3.05 Å) and six longer (3.07 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent UO6 octahedra, and faces with five equivalent InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.25 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All U–O bond lengths are 2.10 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent UO6 octahedra, corners with three equivalent InO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.14 Å) and three longer (2.24 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one In3+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form a mixture of distorted corner and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCuTeSe by Materials Project

CuInTeSe is Stannite-like structured and crystallizes in the orthorhombic I2_12_12_1 space group. The structure is three-dimensional. Cu1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form CuTe2Se2 tetrahedra that share corners with four equivalent CuTe2Se2 tetrahedra and corners with eight equivalent InTe2Se2 tetrahedra. Both Cu–Te bond lengths are 2.59 Å. Both Cu–Se bond lengths are 2.48 Å. In3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form InTe2Se2 tetrahedra that share corners with four equivalent InTe2Se2 tetrahedra and corners with eight equivalent CuTe2Se2 tetrahedra. Both In–Te bond lengths are 2.83 Å. Both In–Se bond lengths are 2.70 Å. Te2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form TeIn2Cu2 tetrahedra that share corners with four equivalent TeIn2Cu2 tetrahedra and corners with eight equivalent SeIn2Cu2 tetrahedra. Se2- is bonded to two equivalent Cu1+ and two equivalent In3+ atoms to form SeIn2Cu2 tetrahedra that share corners with four equivalent SeIn2Cu2 tetrahedra and corners with eight equivalent TeIn2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2TaInO6 by Materials Project

Sr2TaInO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 11-coordinate geometry to five O2- atoms. There are one shorter (2.51 Å) and four longer (2.63 Å) Sr–O bond lengths. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. All Ta–O bond lengths are 2.00 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. All In–O bond lengths are 2.18 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Ta5+, and one In3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ta5+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4InCuS8 by Materials Project

Cr4CuInS8 is Spinel-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are three shorter (2.32 Å) and one longer (2.36 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 CrS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.48 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent InS6 octahedra and corners with nine equivalent CrS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are three shorter (2.30 Å) and one longer (2.37 Å) Cu–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with three equivalent CrS4 tetrahedra, corners with three equivalent CuS4 tetrahedra, and edges with six equivalent CrS6 octahedra. There are three shorter (2.56 Å) and three longer (2.63 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Cu1+, and one In3+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Cr3+ and one Cu1+ atom. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Cr3+ and one In3+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to four Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGaSb2 by Materials Project

InGaSb2 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with six equivalent InSb4 tetrahedra and corners with six equivalent GaSb4 tetrahedra. There are three shorter (2.83 Å) and one longer (2.87 Å) In–Sb bond lengths. Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with six equivalent InSb4 tetrahedra and corners with six equivalent GaSb4 tetrahedra. There are one shorter (2.69 Å) and three longer (2.76 Å) Ga–Sb bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing SbIn3Ga tetrahedra. In the second Sb3- site, Sb3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing SbInGa3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGe2SbTe5 by Materials Project

Ge2SbInTe5 is MAX Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one Ge2SbInTe5 sheet oriented in the (0, 0, 1) direction. In3+ is bonded to six Te2- atoms to form InTe6 octahedra that share corners with three equivalent GeTe6 octahedra, corners with three equivalent SbTe6 octahedra, edges with three equivalent GeTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent InTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are three shorter (2.92 Å) and three longer (3.15 Å) In–Te bond lengths. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six Te2- atoms to form distorted GeTe6 octahedra that share corners with three equivalent InTe6 octahedra, edges with three equivalent InTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are three shorter (2.84 Å) and three longer (3.37 Å) Ge–Te bond lengths. In the second Ge4+ site, Ge4+ is bonded to six Te2- atoms to form GeTe6 octahedra that share corners with three equivalent SbTe6 octahedra, edges with three equivalent SbTe6 octahedra, and edges with six equivalent GeTe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are three shorter (2.85 Å) and three longer (3.30 Å) Ge–Te bond lengths. Sb1- is bonded to six Te2- atoms to form SbTe6 octahedra that share corners with three equivalent InTe6 octahedra, corners with three equivalent GeTe6 octahedra, edges with three equivalent InTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent SbTe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are three shorter (3.02 Å) and three longer (3.18 Å) Sb–Te bond lengths. There are five inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ge4+ atoms. In the third Te2- site, Te2- is bonded to three equivalent In3+ and three equivalent Sb1- atoms to form a mixture of corner and edge-sharing TeIn3Sb3 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the fourth Te2- site, Te2- is bonded to three equivalent Ge4+ and three equivalent Sb1- atoms to form a mixture of corner and edge-sharing TeGe3Sb3 octahedra. The corner-sharing octahedral tilt angles are 4°. In the fifth Te2- site, Te2- is bonded to three equivalent In3+ and three equivalent Ge4+ atoms to form distorted TeIn3Ge3 octahedra that share corners with three equivalent TeIn3Sb3 octahedra and edges with nine TeIn3Ge3 octahedra. The corner-sharing octahedral tilt angles are 6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsMgInF6 by Materials Project

CsMgInF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with six equivalent MgF6 octahedra and corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 63–74°. There are a spread of Cs–F bond distances ranging from 3.29–3.35 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent InF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 33–74°. There are two shorter (1.96 Å) and four longer (2.04 Å) Mg–F bond lengths. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra, corners with four equivalent MgF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–74°. There are four shorter (2.08 Å) and two longer (2.15 Å) In–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one In3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent In3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrInNiS4 by Materials Project

NiInCrS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.42 Å) and four longer (2.44 Å) Cr–S bond lengths. Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with six equivalent CrS6 octahedra and corners with six equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are two shorter (2.25 Å) and two longer (2.29 Å) Ni–S bond lengths. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent NiS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent CrS6 octahedra. There are four shorter (2.59 Å) and two longer (2.65 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cr3+, one Ni2+, and two equivalent In3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+, one Ni2+, and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4InSbCl12 by Materials Project

Cs4InSbCl12 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with two equivalent InCl6 octahedra, and faces with two equivalent SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.58–4.06 Å. In3+ is bonded to six Cl1- atoms to form InCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All In–Cl bond lengths are 2.56 Å. Sb5+ is bonded to six Cl1- atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.41 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one In3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to four equivalent Cs1+ and one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded to four equivalent Cs1+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing ClCs4In square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(Mo3S4)2 by Materials Project

In(Mo3S4)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. In3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.74 Å) and six longer (3.16 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo+2.17+ and one In3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo+2.17+ and one In3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InNi2SbO6 by Materials Project

Ni2InSbO6 is Corundum-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent SbO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent InO6 octahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–58°. There are three shorter (2.07 Å) and three longer (2.17 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent InO6 octahedra, corners with six equivalent NiO6 octahedra, edges with three equivalent SbO6 octahedra, and a faceface with one InO6 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are three shorter (2.05 Å) and three longer (2.16 Å) Ni–O bond lengths. In3+ is bonded to six O2- atoms to form distorted InO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent SbO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are three shorter (2.12 Å) and three longer (2.28 Å) In–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with six equivalent InO6 octahedra, edges with three equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (2.00 Å) and three longer (2.05 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ni2+, one In3+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OInNi2Sb trigonal pyramids. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ni2+, one In3+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CdInAsSe by Materials Project

CdInAsSe is Stannite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Cd2+ is bonded to one As3- and three equivalent Se2- atoms to form CdAsSe3 tetrahedra that share corners with six equivalent CdAsSe3 tetrahedra and corners with six equivalent InAs3Se tetrahedra. The Cd–As bond length is 2.66 Å. All Cd–Se bond lengths are 2.71 Å. In3+ is bonded to three equivalent As3- and one Se2- atom to form InAs3Se tetrahedra that share corners with six equivalent CdAsSe3 tetrahedra and corners with six equivalent InAs3Se tetrahedra. All In–As bond lengths are 2.67 Å. The In–Se bond length is 2.69 Å. As3- is bonded to one Cd2+ and three equivalent In3+ atoms to form AsCdIn3 tetrahedra that share corners with six equivalent AsCdIn3 tetrahedra and corners with six equivalent SeCd3In tetrahedra. Se2- is bonded to three equivalent Cd2+ and one In3+ atom to form SeCd3In tetrahedra that share corners with six equivalent AsCdIn3 tetrahedra and corners with six equivalent SeCd3In tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbInBi2O7 by Materials Project

Bi2InNbO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent InO6 octahedra, and edges with four equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–52°. There are two shorter (1.99 Å) and four longer (2.03 Å) Nb–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are two shorter (2.19 Å) and four longer (2.22 Å) In–O bond lengths. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with two equivalent BiO8 hexagonal bipyramids, edges with two equivalent InO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.29–2.88 Å. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.38–2.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to two equivalent In3+ and two equivalent Bi3+ atoms to form distorted OIn2Bi2 tetrahedra that share corners with six OIn2Bi2 tetrahedra and an edgeedge with one OBi4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Nb5+, one In3+, and two Bi3+ atoms. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InCuSnS4 by Materials Project

CuInSnS4 is Spinel-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with six equivalent InS6 octahedra and corners with six equivalent SnS6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. All Cu–S bond lengths are 2.33 Å. In3+ is bonded to six S2- atoms to form InS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent InS6 octahedra, and edges with four equivalent SnS6 octahedra. There are four shorter (2.63 Å) and two longer (2.66 Å) In–S bond lengths. Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share corners with six equivalent CuS4 tetrahedra, edges with two equivalent SnS6 octahedra, and edges with four equivalent InS6 octahedra. There are two shorter (2.58 Å) and four longer (2.63 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, one In3+, and two equivalent Sn4+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Cu1+, two equivalent In3+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGa4Sb5 by Materials Project

InGa4Sb5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. In3+ is bonded to four Sb3- atoms to form InSb4 tetrahedra that share corners with six equivalent InSb4 tetrahedra and corners with six GaSb4 tetrahedra. There are three shorter (2.80 Å) and one longer (2.84 Å) In–Sb bond lengths. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with three equivalent InSb4 tetrahedra and corners with nine GaSb4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.72 Å) Ga–Sb bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form corner-sharing GaSb4 tetrahedra. There are one shorter (2.72 Å) and three longer (2.73 Å) Ga–Sb bond lengths. In the third Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form corner-sharing GaSb4 tetrahedra. There are one shorter (2.70 Å) and three longer (2.74 Å) Ga–Sb bond lengths. In the fourth Ga3+ site, Ga3+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with three equivalent InSb4 tetrahedra and corners with nine GaSb4 tetrahedra. There are one shorter (2.67 Å) and three longer (2.73 Å) Ga–Sb bond lengths. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to four Ga3+ atoms to form corner-sharing SbGa4 tetrahedra. In the second Sb3- site, Sb3- is bonded to four Ga3+ atoms to form corner-sharing SbGa4 tetrahedra. In the third Sb3- site, Sb3- is bonded to four Ga3+ atoms to form corner-sharing SbGa4 tetrahedra. In the fourth Sb3- site, Sb3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing SbIn3Ga tetrahedra. In the fifth Sb3- site, Sb3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing SbInGa3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InGaN2 by Materials Project

InGaN2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. In3+ is bonded to four N3- atoms to form InN4 tetrahedra that share corners with six equivalent InN4 tetrahedra and corners with six equivalent GaN4 tetrahedra. There are three shorter (2.13 Å) and one longer (2.20 Å) In–N bond lengths. Ga3+ is bonded to four N3- atoms to form GaN4 tetrahedra that share corners with six equivalent InN4 tetrahedra and corners with six equivalent GaN4 tetrahedra. There is one shorter (1.94 Å) and three longer (2.05 Å) Ga–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three equivalent In3+ and one Ga3+ atom to form corner-sharing NIn3Ga tetrahedra. In the second N3- site, N3- is bonded to one In3+ and three equivalent Ga3+ atoms to form corner-sharing NInGa3 tetrahedra.

36 MATERIALS SCIENCE↗
NASA NTRS2009

Use of Raman Spectroscopy and Delta Volume Growth from Void Collapse to Assess Overwrap Stress Gradients Compromising the Reliability of Large Kevlar/Epoxy COPVs

Composite Overwrapped Pressure Vessels (COPVs) are frequently used for storing pressurized gases aboard spacecraft and aircraft when weight saving is desirable compared to all-metal versions. Failure mechanisms in fibrous COPVs and variability in lifetime can be very different from their metallic counterparts; in the former, catastrophic stress-rupture can occur with virtually no warning, whereas in latter, a leak before burst design philosophy can be implemented. Qualification and certification typically requires only one burst test on a production sample (possibly after several pressure cycles) and the vessel need only meet a design burst strength (the maximum operating pressure divided by a knockdown factor). Typically there is no requirement to assess variability in burst strength or lifetime, much less determine production and materials processing parameters important to control of such variability. Characterizing such variability and its source is crucial to models for calculating required reliability over a given lifetime (e.g. R = 0.9999 for 15 years). In this paper we present a case study of how lack of control of certain process parameters in COPV manufacturing can result in variations among vessels and between production runs that can greatly increase uncertainty and reduce reliability. The vessels considered are 40-inch ( NASA Glenn Research center, Cleveland, OH, 44135 29,500 in3 ) spherical COPVs with a 0.74 in. thick Kevlar49/epoxy overwrap and with a titanium liner of which 34 were originally produced. Two burst tests were eventually performed that unexpectedly differed by almost 5%, and were 10% lower than anticipated from burst tests on 26-inch sister vessels similar in every detail. A major observation from measurements made during proof testing (autofrettage) of the 40-inch vessels was that permanent volume growth from liner yielding varied by a factor of more than two (150 in3 to 360 in3 ), which suggests large differences in the residual stress gradient through their overwraps. This resulted in large uncertainty in true fiber stress ratio (fiber stress at operating pressure divided by fiber stress at burst) which governs lifetime. The vessels were originally designed with tight safety margins, so it became crucial to develop a non-destructive evaluation (NDE) technique to directly measure the overwrap residual stress state of each vessel, and to identify those vessels at highest risk of having poor reliability. This paper describes a Raman Spectroscopy technique for measuring certain patterns of fluctuation in fiber elastic strains over the outside vessel surface (where all but one wrap is exposed at certain locations) that are shown to directly correlate to increased fiber stress ratios and reduced reliability.

Kezirian, Michael T.↗
DOE OSTI2020

Materials Data on InN by Materials Project

InN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. In3+ is bonded to four equivalent N3- atoms to form corner-sharing InN4 tetrahedra. There are three shorter (2.18 Å) and one longer (2.20 Å) In–N bond lengths. N3- is bonded to four equivalent In3+ atoms to form corner-sharing NIn4 tetrahedra.

36 MATERIALS SCIENCE↗