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At least 667 records · Page 37
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DOE OSTI2020

Materials Data on ErGePd2 by Materials Project

ErPd2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ge atoms. There are a spread of Er–Pd bond distances ranging from 3.04–3.16 Å. There are a spread of Er–Ge bond distances ranging from 2.98–3.04 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Er and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.53–2.66 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Er and six equivalent Pd 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 hexagonal P6_3/mmc space group. The structure is three-dimensional. 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 48°. All Fe–S bond lengths are 2.43 Å. S2- is bonded to six equivalent Fe2+ atoms to form a mixture of distorted edge and corner-sharing SFe6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtPb by Materials Project

PtPb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2- is bonded to six equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing PtPb6 pentagonal pyramids. All Pt–Pb bond lengths are 2.88 Å. Pb2+ is bonded to six equivalent Pt2- atoms to form a mixture of edge, corner, and face-sharing PbPt6 octahedra. The corner-sharing octahedral tilt angles are 46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3(NbGe2)2 by Materials Project

Hf3(NbGe2)2 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 7-coordinate geometry to seven Ge atoms. There are a spread of Hf–Ge bond distances ranging from 2.80–3.01 Å. In the second 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 2.71–2.83 Å. Nb is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.59–2.80 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Hf, four equivalent Nb, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Hf, three equivalent Nb, and one Ge atom. The Ge–Ge bond length is 2.78 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 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 corner, edge, and face-sharing TiSb6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Ti–Sb bond lengths are 2.81 Å. Sb3- is bonded in a 6-coordinate geometry to six equivalent Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrSe by Materials Project

CrSe 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 Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Cr–Se bond lengths are 2.67 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNiSn2 by Materials Project

YNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Y–Ni bond distances ranging from 3.27–3.46 Å. There are a spread of Y–Sn bond distances ranging from 3.12–3.20 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Y–Ni bond lengths are 3.11 Å. There are a spread of Y–Sn bond distances ranging from 3.16–3.52 Å. In the third Y site, Y is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.17 Å) and two longer (3.28 Å) Y–Ni bond lengths. There are a spread of Y–Sn bond distances ranging from 3.17–3.58 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Y and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.75 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three Y and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.77 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Y and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.66 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Y, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Y and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to four Y and two Ni atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four Y and three Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Y, three Ni, and one Sn atom. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Y and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfSiMo by Materials Project

MoSiHf is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Hf is bonded in a 9-coordinate geometry to four equivalent Mo and five equivalent Si atoms. There are two shorter (2.97 Å) and two longer (3.08 Å) Hf–Mo bond lengths. There are a spread of Hf–Si bond distances ranging from 2.74–2.91 Å. Mo is bonded in a 12-coordinate geometry to four equivalent Hf and four equivalent Si atoms. There are a spread of Mo–Si bond distances ranging from 2.52–2.69 Å. Si is bonded in a 9-coordinate geometry to five equivalent Hf and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnBi by Materials Project

MnBi is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mn is bonded to six equivalent Bi atoms to form a mixture of distorted corner and edge-sharing MnBi6 pentagonal pyramids. All Mn–Bi bond lengths are 2.94 Å. Bi is bonded to six equivalent Mn atoms to form a mixture of corner, edge, and face-sharing BiMn6 octahedra. The corner-sharing octahedral tilt angles are 48°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPt by Materials Project

PtBi is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2- is bonded to six equivalent Bi2+ atoms to form a mixture of distorted edge and corner-sharing PtBi6 pentagonal pyramids. All Pt–Bi bond lengths are 2.90 Å. Bi2+ is bonded to six equivalent Pt2- atoms to form a mixture of edge, face, and corner-sharing BiPt6 octahedra. The corner-sharing octahedral tilt angles are 45°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoH by Materials Project

MoH is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mo is bonded to six equivalent H atoms to form a mixture of edge, face, and corner-sharing MoH6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Mo–H bond lengths are 2.12 Å. H is bonded to six equivalent Mo atoms to form a mixture of distorted edge and corner-sharing HMo6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mo(CO)6 by Materials Project

Mo(CO)6 is Cubic alpha N2-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-four formaldehyde molecules and four molybdenum(6+) molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbN by Materials Project

NbN is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nb3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner and edge-sharing NbN6 pentagonal pyramids. All Nb–N bond lengths are 2.23 Å. N3- is bonded to six equivalent Nb3+ atoms to form a mixture of corner, edge, and face-sharing NNb6 octahedra. The corner-sharing octahedral tilt angles are 46°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAl by Materials Project

AlSr is delta Molybdenum Boride-like structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to seven Al atoms. There are a spread of Sr–Al bond distances ranging from 3.36–3.61 Å. In the second Sr site, Sr is bonded in a 1-coordinate geometry to seven Al atoms. There are a spread of Sr–Al bond distances ranging from 3.11–3.64 Å. In the third Sr site, Sr is bonded in a 6-coordinate geometry to six Al atoms. There are three shorter (3.43 Å) and three longer (3.44 Å) Sr–Al bond lengths. In the fourth Sr site, Sr is bonded in a 6-coordinate geometry to six Al atoms. There are a spread of Sr–Al bond distances ranging from 3.31–3.74 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 7-coordinate geometry to seven Sr atoms. In the second Al site, Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. All Al–Al bond lengths are 2.71 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to seven Sr and two equivalent Al atoms. Both Al–Al bond lengths are 2.85 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to six Sr and three Al atoms. Both Al–Al bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnAsF7 by Materials Project

Sn3As2F15AsF6 is Molybdenum Carbide MAX Phase-like structured and crystallizes in the trigonal R32 space group. The structure is zero-dimensional and consists of three AsF6 clusters and three Sn3As2F15 clusters. In each AsF6 cluster, As5+ is bonded in an octahedral geometry to six equivalent F1- atoms. All As–F bond lengths are 1.78 Å. F1- is bonded in a single-bond geometry to one As5+ atom. In each Sn3As2F15 cluster, Sn2+ is bonded in a 2-coordinate geometry to four F1- atoms. There are two shorter (2.14 Å) and two longer (2.59 Å) Sn–F bond lengths. As5+ is bonded in an octahedral geometry to six F1- atoms. There is three shorter (1.76 Å) and three longer (1.79 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sn2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Sn2+ and one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPt by Materials Project

PtSb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2+ is bonded to six equivalent Sb2- atoms to form a mixture of edge, face, and corner-sharing PtSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Pt–Sb bond lengths are 2.80 Å. Sb2- is bonded in a 6-coordinate geometry to six equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VSe by Materials Project

VSe is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. V2+ is bonded to six equivalent Se2- atoms to form a mixture of edge, face, and corner-sharing VSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. All V–Se bond lengths are 2.61 Å. Se2- is bonded in a 6-coordinate geometry to six equivalent V2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2CoP by Materials Project

Zr2CoP 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 Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to four equivalent Co and three equivalent P atoms. There are a spread of Zr–Co bond distances ranging from 2.65–2.86 Å. There are two shorter (2.76 Å) and one longer (2.81 Å) Zr–P bond lengths. In the second Zr site, Zr is bonded in a 7-coordinate geometry to three equivalent Co and four equivalent P atoms. There are two shorter (2.69 Å) and one longer (2.88 Å) Zr–Co bond lengths. There are a spread of Zr–P bond distances ranging from 2.74–2.80 Å. Co is bonded in a 9-coordinate geometry to seven Zr and two equivalent P atoms. Both Co–P bond lengths are 2.32 Å. P is bonded in a 9-coordinate geometry to seven Zr and two equivalent Co atoms.

36 MATERIALS SCIENCE↗