SEARCH · Engineering Papers

Results for “MAXED”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 883 records · Page 49

All sources NASA NTRS DOE OSTI

DOE OSTI2020

Materials Data on SbTe6H12C4N(OF5)6 by Materials Project

N(CH3)4SbTe6(OF5)6 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four tetramethylammonium molecules and four SbTe6(OF5)6 clusters. In each SbTe6(OF5)6 cluster, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six TeOF5 octahedra. The corner-sharing octahedra tilt angles range from 38–43°. There is four shorter (1.99 Å) and two longer (2.00 Å) Sb–O bond length. There are three inequivalent Te2+ sites. In the first Te2+ site, Te2+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. The Te–O bond length is 1.89 Å. There is two shorter (1.87 Å) and three longer (1.88 Å) Te–F bond length. In the second Te2+ site, Te2+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 39°. The Te–O bond length is 1.87 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. In the third Te2+ site, Te2+ is bonded to one O2- and five F1- atoms to form TeOF5 octahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 38°. The Te–O bond length is 1.88 Å. All Te–F bond lengths are 1.88 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb5+ and one Te2+ atom. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom. In the fifteenth F1- site, F1- is bonded in a single-bond geometry to one Te2+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TiP by Materials Project

TiP is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ti3+ is bonded to six P3- atoms to form a mixture of corner, edge, and face-sharing TiP6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. There are three shorter (2.44 Å) and three longer (2.56 Å) Ti–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded to six equivalent Ti3+ atoms to form a mixture of distorted corner and edge-sharing PTi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second P3- site, P3- is bonded to six equivalent Ti3+ atoms to form a mixture of corner and edge-sharing PTi6 octahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on NdO by Materials Project

NdO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing NdO6 pentagonal pyramids. All Nd–O bond lengths are 2.54 Å. O2- is bonded to six equivalent Nd2+ atoms to form a mixture of face, edge, and corner-sharing ONd6 octahedra. The corner-sharing octahedral tilt angles are 48°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SrO by Materials Project

SrO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing SrO6 pentagonal pyramids. All Sr–O bond lengths are 2.60 Å. O2- is bonded to six equivalent Sr2+ atoms to form a mixture of edge, corner, and face-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 47°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on SbH5(Cl3O)2 by Materials Project

SbCl6H5O2 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of two molecular hydrogen;dihydrate molecules and two SbCl6 clusters. In each SbCl6 cluster, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.39–2.44 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li3CuF4 by Materials Project

Li3CuF4 is MAX Phase structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six equivalent F1- atoms to form a mixture of edge and corner-sharing LiF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 2.04 Å. In the second Li1+ site, Li1+ is bonded to six F1- atoms to form LiF6 octahedra that share corners with three equivalent LiF6 octahedra, corners with three equivalent CuF6 pentagonal pyramids, edges with nine LiF6 octahedra, and edges with three equivalent CuF6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.02 Å) and three longer (2.04 Å) Li–F bond lengths. Cu1+ is bonded to six equivalent F1- atoms to form distorted CuF6 pentagonal pyramids that share corners with six equivalent LiF6 octahedra, edges with six equivalent LiF6 octahedra, and edges with six equivalent CuF6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–10°. There are two shorter (2.30 Å) and four longer (2.31 Å) Cu–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to three equivalent Li1+ and three equivalent Cu1+ atoms to form a mixture of edge, face, and corner-sharing FLi3Cu3 octahedra. The corner-sharing octahedra tilt angles range from 1–43°. In the second F1- site, F1- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing FLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on BaO by Materials Project

BaO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ba–O bond distances ranging from 2.80–2.82 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.07 Å. In the third Ba2+ site, Ba2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ba–O bond distances ranging from 2.74–2.85 Å. In the fourth Ba2+ site, Ba2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ba–O bond distances ranging from 2.75–2.84 Å. In the fifth Ba2+ site, Ba2+ is bonded to six O2- atoms to form edge-sharing BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.76–2.82 Å. In the sixth Ba2+ site, Ba2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ba–O bond distances ranging from 2.74–2.84 Å. In the seventh Ba2+ site, Ba2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing BaO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ba–O bond distances ranging from 2.73–2.86 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.07 Å. In the ninth Ba2+ site, Ba2+ is bonded to six equivalent O2- atoms to form a mixture of distorted edge and corner-sharing BaO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Ba–O bond distances ranging from 2.80–2.82 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of face, edge, and corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the second O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of face, edge, and corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 1–51°. In the third O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of edge and corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of face, edge, and corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. In the fifth O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of face, edge, and corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. In the sixth O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of face, edge, and corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°. In the seventh O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of edge and corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to six Ba2+ atoms to form a mixture of face, edge, and corner-sharing OBa6 octahedra. The corner-sharing octahedra tilt angles range from 0–51°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CrTe by Materials Project

CrTe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr2+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Cr–Te bond lengths are 2.86 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on FeS by Materials Project

FeS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–S bond lengths are 2.39 Å. In the second Fe2+ site, Fe2+ is bonded to six equivalent S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Fe–S bond lengths are 2.30 Å. S2- is bonded in a 6-coordinate geometry to six Fe2+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on FeO by Materials Project

FeO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.29 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six equivalent Fe2+ atoms. In the third O2- site, O2- is bonded to six equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li2FeO2F by Materials Project

Li2FeO2F is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiO2F4 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. There are one shorter (2.13 Å) and one longer (2.16 Å) Li–F bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiO2F4 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. There are one shorter (2.19 Å) and one longer (2.22 Å) Li–F bond lengths. In the third Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with six LiO4F2 octahedra, edges with three equivalent FeO2F4 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. Both Li–O bond lengths are 2.06 Å. There are two shorter (2.12 Å) and two longer (2.13 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and two F1- atoms to form LiO4F2 octahedra that share corners with two LiO2F4 octahedra, corners with four FeO6 octahedra, edges with four FeO6 octahedra, and edges with eight LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. Both Li–F bond lengths are 2.12 Å. In the fifth Li1+ site, Li1+ is bonded to two equivalent O2- and four F1- atoms to form LiO2F4 octahedra that share corners with six LiO4F2 octahedra, edges with three equivalent FeO2F4 octahedra, and edges with nine LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. Both Li–O bond lengths are 2.10 Å. There are two shorter (2.05 Å) and two longer (2.17 Å) Li–F bond lengths. 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 six LiO4F2 octahedra, edges with six LiO4F2 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to two equivalent O2- and four F1- atoms to form FeO2F4 octahedra that share corners with six LiO4F2 octahedra and edges with twelve LiO4F2 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. Both Fe–O bond lengths are 1.86 Å. There are two shorter (2.08 Å) and two longer (2.19 Å) Fe–F bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO4F2 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are four shorter (2.05 Å) and two longer (2.06 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4F2 octahedra, edges with six LiO4F2 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with two FLi5Fe octahedra, and edges with ten OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form OLi5Fe octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with four OLi3Fe3 octahedra, and edges with eight FLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the third O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with two FLi5Fe octahedra, and edges with ten OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fourth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with two FLi5Fe octahedra, and edges with ten OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five Li1+ and one Fe3+ atom to form FLi5Fe octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with five FLi5Fe octahedra, and edges with seven OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. In the second F1- site, F1- is bonded to five Li1+ and one Fe3+ atom to form FLi5Fe octahedra that share corners with two FLi5Fe octahedra, corners with four OLi3Fe3 octahedra, edges with five FLi5Fe octahedra, and edges with seven OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sb2TeSe2 by Materials Project

Sb2Se2Te is MAX Phase-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with three equivalent SbTe3Se3 octahedra and edges with nine SbSe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.84 Å) and three longer (3.02 Å) Sb–Se bond lengths. In the second Sb3+ site, Sb3+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of edge and corner-sharing SbTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Te bond lengths are 2.99 Å. All Sb–Se bond lengths are 3.04 Å. Te2- is bonded in a 6-coordinate geometry to three equivalent Sb3+ and three equivalent Se2- atoms. All Te–Se bond lengths are 4.01 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sb3+ atoms to form edge-sharing SeSb6 octahedra. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Sb3+ and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on GeTe7As4 by Materials Project

As2Te3(GeTe)As2Te3 is MAX Phase-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one As2Te3 sheet oriented in the (0, 0, 1) direction and one As2Te3(GeTe) sheet oriented in the (0, 0, 1) direction. In the As2Te3 sheet, As1+ is bonded to six Te+1.14- atoms to form a mixture of edge and corner-sharing AsTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.86 Å) and three longer (3.01 Å) As–Te bond lengths. There are two inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three equivalent As1+ atoms. In the second Te+1.14- site, Te+1.14- is bonded to six equivalent As1+ atoms to form edge-sharing TeAs6 octahedra. In the As2Te3(GeTe) sheet, Ge4+ is bonded to six equivalent Te+1.14- atoms to form GeTe6 octahedra that share corners with six equivalent AsTe6 octahedra, edges with six equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ge–Te bond lengths are 2.97 Å. As1+ is bonded to six Te+1.14- atoms to form AsTe6 octahedra that share corners with three equivalent GeTe6 octahedra, edges with three equivalent GeTe6 octahedra, and edges with six equivalent AsTe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.85 Å) and three longer (3.03 Å) As–Te bond lengths. There are two inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three equivalent As1+ atoms. In the second Te+1.14- site, Te+1.14- is bonded to three equivalent Ge4+ and three equivalent As1+ atoms to form a mixture of edge and corner-sharing TeGe3As3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HfP by Materials Project

HfP is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to six P atoms to form a mixture of face, edge, and corner-sharing HfP6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.56 Å) and three longer (2.69 Å) Hf–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded to six equivalent Hf atoms to form a mixture of distorted edge and corner-sharing PHf6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second P site, P is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing PHf6 octahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on HfAs by Materials Project

HfAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Hf is bonded to six As atoms to form a mixture of face, edge, and corner-sharing HfAs6 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. There are three shorter (2.65 Å) and three longer (2.78 Å) Hf–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded to six equivalent Hf atoms to form a mixture of distorted edge and corner-sharing AsHf6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 4°. In the second As site, As is bonded to six equivalent Hf atoms to form a mixture of edge and corner-sharing AsHf6 octahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nb3AlC2 by Materials Project

Nb3AlC2 is MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Nb–Al bond lengths are 2.88 Å. All Nb–C bond lengths are 2.19 Å. In the second Nb site, Nb is bonded to six equivalent C atoms to form edge-sharing NbC6 octahedra. All Nb–C bond lengths are 2.25 Å. Al is bonded to six equivalent Nb atoms to form distorted AlNb6 cuboctahedra that share corners with six equivalent CNb6 octahedra, edges with six equivalent AlNb6 cuboctahedra, and edges with six equivalent CNb6 octahedra. The corner-sharing octahedral tilt angles are 17°. C is bonded to six Nb atoms to form CNb6 octahedra that share corners with three equivalent AlNb6 cuboctahedra, corners with three equivalent CNb6 octahedra, edges with three equivalent AlNb6 cuboctahedra, and edges with nine equivalent CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on ZnO by Materials Project

ZnO 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 Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.16 Å) and three longer (2.17 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Zn–O bond lengths are 2.16 Å. In the third Zn2+ site, Zn2+ is bonded to six equivalent O2- atoms to form a mixture of distorted corner and edge-sharing ZnO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 2°. All Zn–O bond lengths are 2.21 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to six equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to six Zn2+ atoms to form a mixture of corner, edge, and face-sharing OZn6 octahedra. The corner-sharing octahedra tilt angles range from 0–47°. In the third O2- site, O2- is bonded to six Zn2+ atoms to form a mixture of corner and edge-sharing OZn6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on TlS by Materials Project

TlS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six equivalent S1- atoms to form a mixture of corner and edge-sharing TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–S bond lengths are 2.78 Å. In the second Tl1+ site, Tl1+ is bonded to six equivalent S1- atoms to form a mixture of corner and edge-sharing TlS6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Tl–S bond lengths are 3.17 Å. S1- is bonded to six Tl1+ atoms to form a mixture of corner and edge-sharing STl6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗