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At least 217 records · Page 12
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DOE OSTI2020

Materials Data on NdGePd2 by Materials Project

NdPd2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ge atoms. There are a spread of Nd–Pd bond distances ranging from 3.08–3.25 Å. There are a spread of Nd–Ge bond distances ranging from 3.10–3.17 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Nd and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.58–2.72 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuAl by Materials Project

EuAl is delta Molybdenum Boride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 7-coordinate geometry to seven equivalent Al atoms. There are a spread of Eu–Al bond distances ranging from 3.33–3.64 Å. Al is bonded in a 9-coordinate geometry to seven equivalent Eu and two equivalent Al atoms. Both Al–Al bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.21 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.21 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.16 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 10-coordinate geometry to ten Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.21 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.54 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 11-coordinate geometry to seven Mg2+ and four Si+1.33- atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 10-coordinate geometry to five Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.56 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five equivalent Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.68 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyGaPd2 by Materials Project

DyPd2Ga is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Dy is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ga atoms. There are six shorter (3.05 Å) and two longer (3.25 Å) Dy–Pd bond lengths. There are a spread of Dy–Ga bond distances ranging from 3.01–3.09 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Dy and three equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.54–2.65 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Dy and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Pd4 by Materials Project

Yb3Pd4 is delta Molybdenum Boride-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Yb is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Yb–Pd bond distances ranging from 2.85–3.26 Å. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to six equivalent Yb atoms. In the second Pd site, Pd is bonded in a distorted octahedral geometry to six equivalent Yb atoms. In the third Pd site, Pd is bonded in a 7-coordinate geometry to seven equivalent Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 is delta Molybdenum Boride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.26 Å. In the second Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.92 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.06 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.20 Å. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.08 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.13 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.06 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.01 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.60 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to two Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.71–2.87 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. There are one shorter (2.49 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.47 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.42 Å) and one longer (2.46 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.58 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.49 Å) and two longer (2.51 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 6-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.54 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.78 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the thirteenth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to two Mg and six Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is delta Molybdenum Boride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.18 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.06 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.18 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.17 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. In the sixth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.97 Å. In the seventh Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.24 Å. In the eighth Mg site, Mg is bonded in a 8-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.26 Å. In the ninth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.25 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.13 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.69 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.68 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.63 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.42 Å) and two longer (2.58 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.55 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.69 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.79 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.63 Å. In the ninth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.63 Å) and one longer (2.79 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.40 Å. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the fifteenth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.48 Å. In the sixteenth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.99 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Mg and two equivalent Si atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Al5Ge2 by Materials Project

Tb2Al5Ge2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Tb is bonded in a 3-coordinate geometry to ten Al and four equivalent Ge atoms. There are a spread of Tb–Al bond distances ranging from 3.22–3.47 Å. There are a spread of Tb–Ge bond distances ranging from 3.06–3.28 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four equivalent Tb and five Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–2.88 Å. In the second Al site, Al is bonded in a 2-coordinate geometry to four equivalent Tb, four equivalent Al, and two equivalent Ge atoms. Both Al–Ge bond lengths are 2.84 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to four equivalent Tb, three Al, and four equivalent Ge atoms. Both Al–Al bond lengths are 2.88 Å. There are two shorter (2.68 Å) and two longer (2.85 Å) Al–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to four equivalent Tb and five Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGaPd2 by Materials Project

SmPd2Ga is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ga atoms. There are a spread of Sm–Pd bond distances ranging from 3.07–3.31 Å. There are a spread of Sm–Ga bond distances ranging from 3.06–3.13 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Sm and three equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.57–2.67 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 is delta Molybdenum Boride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.94 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.13 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.16 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.12 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.12 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.07 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.60 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.43 Å) and one longer (2.63 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. There are one shorter (2.41 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.54 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.49 Å) and one longer (2.54 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.50 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu11Ge10 by Materials Project

Lu11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Lu sites. In the first Lu site, Lu is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing LuGe7 pentagonal bipyramids. There are a spread of Lu–Ge bond distances ranging from 2.82–3.25 Å. In the second Lu site, Lu is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.72–3.36 Å. In the third Lu site, Lu is bonded in a 9-coordinate geometry to nine Ge atoms. There are a spread of Lu–Ge bond distances ranging from 3.16–3.58 Å. In the fourth Lu site, Lu is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.84–3.02 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to eight Lu atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Lu atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Lu and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.60 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Lu atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Lu and one Ge atom. The Ge–Ge bond length is 2.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Nb3Ge4 by Materials Project

Sc2Nb3Ge4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sc is bonded in a 6-coordinate geometry to two equivalent Nb and six Ge atoms. There are one shorter (3.01 Å) and one longer (3.13 Å) Sc–Nb bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.59–2.80 Å. There are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to four equivalent Sc and six Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.60–2.94 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Nb–Ge bond distances ranging from 2.72–3.00 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Sc, six Nb, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Sc, five Nb, and one Ge atom. The Ge–Ge bond length is 2.82 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sc, four Nb, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(TmGe)4 by Materials Project

LiTm4Ge4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a 3-coordinate geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.66–3.11 Å. There are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.81–2.99 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tm–Ge bond distances ranging from 2.93–3.33 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Tm, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Tm, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Tm, and one Ge atom. The Ge–Ge bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y11Ge10 by Materials Project

Y11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.22 Å) and four longer (3.27 Å) Y–Ge bond lengths. In the second Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.80–3.47 Å. In the third Y site, Y is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.93–3.10 Å. In the fourth Y site, Y is bonded to seven Ge atoms to form a mixture of distorted corner, edge, and face-sharing YGe7 pentagonal bipyramids. There are a spread of Y–Ge bond distances ranging from 2.89–3.35 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Y 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 eight Y atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Y and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Y atoms. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to eight Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGePd2 by Materials Project

PrPd2Ge is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to ten equivalent Pd and three equivalent Ge atoms. There are a spread of Pr–Pd bond distances ranging from 3.09–3.72 Å. There are a spread of Pr–Ge bond distances ranging from 3.13–3.17 Å. Pd is bonded in a 12-coordinate geometry to five equivalent Pr, four equivalent Pd, and three equivalent Ge atoms. There are a spread of Pd–Pd bond distances ranging from 2.80–3.19 Å. There are a spread of Pd–Ge bond distances ranging from 2.57–2.73 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg is bonded in a 7-coordinate geometry to seven equivalent Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.96 Å. Si is bonded in a 9-coordinate geometry to seven equivalent Mg and two equivalent Si atoms. There are one shorter (2.61 Å) and one longer (2.65 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2In3Cu by Materials Project

Pr2CuIn3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to three equivalent Cu and nine In atoms. All Pr–Cu bond lengths are 3.15 Å. There are a spread of Pr–In bond distances ranging from 3.26–3.77 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to three equivalent Cu and nine In atoms. All Pr–Cu bond lengths are 3.52 Å. There are a spread of Pr–In bond distances ranging from 3.25–3.77 Å. Cu is bonded in a 10-coordinate geometry to six Pr and four In atoms. There are three shorter (2.82 Å) and one longer (3.16 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Pr, three equivalent Cu, and one In atom. The In–In bond length is 3.40 Å. In the second In site, In is bonded in a 10-coordinate geometry to six Pr and four In atoms. All In–In bond lengths are 2.92 Å. In the third In site, In is bonded in a 10-coordinate geometry to six Pr, one Cu, and three equivalent In atoms.

36 MATERIALS SCIENCE↗