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At least 703 records · Page 39
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DOE OSTI2020

Materials Data on TiAs by Materials Project

TiAs 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 equivalent As3- atoms to form a mixture of distorted corner and edge-sharing TiAs6 pentagonal pyramids. All Ti–As bond lengths are 2.61 Å. As3- is bonded to six equivalent Ti3+ atoms to form a mixture of corner, edge, and face-sharing AsTi6 octahedra. The corner-sharing octahedral tilt angles are 47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgI by Materials Project

AgI is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ag1+ is bonded to six equivalent I1- atoms to form a mixture of edge and corner-sharing AgI6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ag–I bond distances ranging from 2.98–3.21 Å. I1- is bonded to six equivalent Ag1+ atoms to form a mixture of edge and corner-sharing IAg6 octahedra. The corner-sharing octahedra tilt angles range from 9–16°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTe by Materials Project

CaTe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six equivalent Te2- atoms to form a mixture of edge, corner, and face-sharing CaTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ca–Te bond distances ranging from 3.20–3.22 Å. Te2- is bonded to six equivalent Ca2+ atoms to form a mixture of distorted edge and corner-sharing TeCa6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VP by Materials Project

VP1 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V3+ is bonded to six equivalent P3- atoms to form a mixture of distorted corner and edge-sharing VP6 pentagonal pyramids. All V–P bond lengths are 2.41 Å. P3- is bonded to six equivalent V3+ atoms to form a mixture of corner, edge, and face-sharing PV6 octahedra. The corner-sharing octahedral tilt angles are 47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiSb by Materials Project

TiSb 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 equivalent Sb3- atoms to form a mixture of distorted corner and edge-sharing TiSb6 pentagonal pyramids. All Ti–Sb bond lengths are 2.83 Å. Sb3- is bonded to six equivalent Ti3+ atoms to form a mixture of corner, edge, and face-sharing SbTi6 octahedra. The corner-sharing octahedral tilt angles are 46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf4NbGe4 by Materials Project

Hf4NbGe4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.64–2.82 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.79–3.11 Å. Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.69–2.88 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to seven Hf and one Nb atom. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Nb, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Hf, two equivalent Nb, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Al8FeSi6 by Materials Project

Al8Mg3FeSi6 is delta Molybdenum Boride-derived structured and crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to five Al and two equivalent Si atoms. There are one shorter (2.91 Å) and four longer (2.96 Å) Mg–Al bond lengths. Both Mg–Si bond lengths are 3.01 Å. Fe is bonded in a 9-coordinate geometry to three equivalent Al and six equivalent Si atoms. All Fe–Al bond lengths are 2.41 Å. All Fe–Si bond lengths are 2.41 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Al, and three equivalent Si atoms. All Al–Al bond lengths are 2.72 Å. All Al–Si bond lengths are 2.62 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to one Fe, four equivalent Al, and four equivalent Si atoms. All Al–Si bond lengths are 2.77 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Si atoms. All Al–Si bond lengths are 2.62 Å. Si is bonded in a 7-coordinate geometry to one Mg, one Fe, and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyNiSn2 by Materials Project

DyNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Dy–Ni bond distances ranging from 3.28–3.46 Å. There are a spread of Dy–Sn bond distances ranging from 3.13–3.20 Å. In the second Dy site, Dy is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Dy–Ni bond lengths are 3.09 Å. There are a spread of Dy–Sn bond distances ranging from 3.15–3.49 Å. In the third Dy site, Dy is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.14 Å) and two longer (3.24 Å) Dy–Ni bond lengths. There are a spread of Dy–Sn bond distances ranging from 3.17–3.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three Dy and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.78 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four Dy and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.67 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Dy and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.74 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Dy, three Ni, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four Dy, one Ni, and four Sn atoms. There are two shorter (3.01 Å) and two longer (3.27 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Dy, three equivalent Ni, and one Sn atom. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Dy and three Ni atoms. In the fifth Sn site, Sn is bonded in a 6-coordinate geometry to four Dy and two Ni atoms. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to four Dy, three Ni, and two equivalent Sn atoms.

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Materials Data on NiAs by Materials Project

NiAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni3+ is bonded to six equivalent As3- atoms to form a mixture of face, edge, and corner-sharing NiAs6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ni–As bond lengths are 2.45 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2NiP by Materials Project

Hf2NiP is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Ni and three equivalent P atoms. There are a spread of Hf–Ni bond distances ranging from 2.66–2.82 Å. There are two shorter (2.70 Å) and one longer (2.86 Å) Hf–P bond lengths. In the second Hf site, Hf is bonded in a 7-coordinate geometry to three equivalent Ni and four equivalent P atoms. There are two shorter (2.70 Å) and one longer (2.87 Å) Hf–Ni bond lengths. There are a spread of Hf–P bond distances ranging from 2.68–2.81 Å. Ni is bonded in a 9-coordinate geometry to seven Hf and two equivalent P atoms. Both Ni–P bond lengths are 2.31 Å. P is bonded in a 9-coordinate geometry to seven Hf and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiS by Materials Project

NiS is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent S2- atoms to form a mixture of edge, face, and corner-sharing NiS6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ni–S bond lengths are 2.37 Å. S2- is bonded in a 6-coordinate geometry to six equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BN by Materials Project

BN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. B3+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing BN6 pentagonal pyramids. All B–N bond lengths are 1.81 Å. N3- is bonded to six equivalent B3+ atoms to form a mixture of edge, corner, and face-sharing NB6 octahedra. The corner-sharing octahedral tilt angles are 47°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAs by Materials Project

MnAs is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent As3- atoms to form a mixture of corner, edge, and face-sharing MnAs6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Mn–As bond lengths are 2.52 Å. As3- is bonded in a 6-coordinate geometry to six equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa2In2Ge by Materials Project

SrCa2In2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Sr is bonded in a 7-coordinate geometry to four equivalent In and three equivalent Ge atoms. There are two shorter (3.54 Å) and two longer (3.56 Å) Sr–In bond lengths. There are one shorter (3.43 Å) and two longer (3.64 Å) Sr–Ge bond lengths. Ca is bonded in a 7-coordinate geometry to five equivalent In and two equivalent Ge atoms. There are a spread of Ca–In bond distances ranging from 3.50–3.61 Å. There are one shorter (3.38 Å) and one longer (3.41 Å) Ca–Ge bond lengths. In is bonded in a 9-coordinate geometry to two equivalent Sr, five equivalent Ca, one In, and one Ge atom. The In–In bond length is 3.09 Å. The In–Ge bond length is 2.98 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Sr, four equivalent Ca, and two equivalent In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl4Mo(CN)8 by Materials Project

Mo(Tl(CN)2)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight molybdenum(6+) molecules and one Tl(CN)2 framework. In the Tl(CN)2 framework, there are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.77–3.54 Å. In the second Tl1+ site, Tl1+ is bonded in a 1-coordinate geometry to eight N3- atoms. There are a spread of Tl–N bond distances ranging from 2.79–3.56 Å. In the third Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.87–3.38 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Tl–N bond distances ranging from 2.76–3.34 Å. There are eight inequivalent C+1.75+ sites. In the first C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the sixth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the seventh C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the eighth C+1.75+ site, C+1.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three Tl1+ and one C+1.75+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three Tl1+ and one C+1.75+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three Tl1+ and one C+1.75+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the seventh N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom. In the eighth N3- site, N3- is bonded in a distorted single-bond geometry to four Tl1+ and one C+1.75+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSe by Materials Project

NiSe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ni2+ is bonded to six equivalent Se2- atoms to form a mixture of edge, corner, and face-sharing NiSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Ni–Se bond lengths are 2.50 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2PPd2 by Materials Project

Ba2Pd2P is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to six Pd and three equivalent P atoms. There are a spread of Ba–Pd bond distances ranging from 3.23–3.67 Å. There are a spread of Ba–P bond distances ranging from 3.27–3.44 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Ba, two equivalent Pd, and one P atom. There are one shorter (2.79 Å) and one longer (3.26 Å) Pd–Pd bond lengths. The Pd–P bond length is 2.45 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six equivalent Ba, two equivalent Pd, and two equivalent P atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Pd–P bond lengths. P is bonded in a 9-coordinate geometry to six equivalent Ba and three Pd atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SbH6C(NCl2)3 by Materials Project

CN3H6SbCl6 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four guanidinium molecules and four SbCl6 clusters. In two of the SbCl6 clusters, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Sb–Cl bond distances ranging from 2.40–2.43 Å. There are three 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 two of the SbCl6 clusters, Sb5+ is bonded in an octahedral geometry to six Cl1- atoms. There are four shorter (2.41 Å) and two longer (2.43 Å) Sb–Cl bond lengths. There are three 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.

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