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At least 199 records · Page 11
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DOE OSTI2020

Materials Data on Tb11Ge10 by Materials Project

Tb11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.89–3.37 Å. In the second Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.81–3.48 Å. In the third Tb site, Tb is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.23 Å) and four longer (3.28 Å) Tb–Ge bond lengths. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Tb–Ge bond distances ranging from 2.93–3.12 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to eight Tb atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Tb atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Tb 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 Tb atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Tb and one Ge atom. The Ge–Ge bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSiPt2 by Materials Project

LuPt2Si is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to eight equivalent Pt and three equivalent Si atoms. There are a spread of Lu–Pt bond distances ranging from 2.97–3.13 Å. There are a spread of Lu–Si bond distances ranging from 2.93–2.98 Å. Pt is bonded in a 12-coordinate geometry to four equivalent Lu and three equivalent Si atoms. There are a spread of Pt–Si bond distances ranging from 2.48–2.60 Å. Si is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2Ga3Cu by Materials Project

Er2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Er–Cu bond lengths are 2.87 Å. There are a spread of Er–Ga bond distances ranging from 2.96–3.38 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Er–Cu bond lengths are 3.20 Å. There are six shorter (2.95 Å) and three longer (3.36 Å) Er–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Er and four Ga atoms. There are three shorter (2.55 Å) and one longer (2.94 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Er, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 3.08 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Er and four Ga atoms. All Ga–Ga bond lengths are 2.61 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Er, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2Ga3Cu by Materials Project

Ho2CuGa3 is Tungsten boride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 2.88 Å. There are a spread of Ho–Ga bond distances ranging from 2.97–3.39 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to three equivalent Cu and nine Ga atoms. All Ho–Cu bond lengths are 3.21 Å. There are six shorter (2.96 Å) and three longer (3.37 Å) Ho–Ga bond lengths. Cu is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. There are three shorter (2.56 Å) and one longer (2.96 Å) Cu–Ga bond lengths. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to six Ho, three equivalent Cu, and one Ga atom. The Ga–Ga bond length is 3.08 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Ho and four Ga atoms. All Ga–Ga bond lengths are 2.62 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Ho, one Cu, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsHg by Materials Project

CsHg is delta Molybdenum Boride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to seven Hg atoms. There are a spread of Cs–Hg bond distances ranging from 4.02–4.44 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven Hg atoms. There are a spread of Cs–Hg bond distances ranging from 3.95–4.37 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 9-coordinate geometry to seven Cs and two equivalent Hg atoms. There are one shorter (3.09 Å) and one longer (3.14 Å) Hg–Hg bond lengths. In the second Hg site, Hg is bonded in a 9-coordinate geometry to seven Cs and two equivalent Hg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(Ge2Mo)2 by Materials Project

Sc3(MoGe2)2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to two equivalent Mo and six Ge atoms. Both Sc–Mo bond lengths are 3.17 Å. There are a spread of Sc–Ge bond distances ranging from 2.58–2.98 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to two equivalent Mo and six Ge atoms. There are one shorter (3.16 Å) and one longer (3.34 Å) Sc–Mo bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.61–2.80 Å. Mo is bonded in a 6-coordinate geometry to three Sc and seven Ge atoms. There are a spread of Mo–Ge bond distances ranging from 2.71–3.16 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sc, two equivalent Mo, and one Ge atom. The Ge–Ge bond length is 2.53 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Sc, four equivalent Mo, and one Ge atom. In the third Ge site, Ge is bonded in a 7-coordinate geometry to four Sc and four equivalent Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeY(GaPd2)2 by Materials Project

CeY(Pd2Ga)2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Ce is bonded in a 11-coordinate geometry to eight Pd and three equivalent Ga atoms. There are a spread of Ce–Pd bond distances ranging from 3.04–3.28 Å. There are a spread of Ce–Ga bond distances ranging from 3.05–3.12 Å. Y is bonded in a 11-coordinate geometry to eight Pd and three equivalent Ga atoms. There are a spread of Y–Pd bond distances ranging from 3.05–3.27 Å. There are a spread of Y–Ga bond distances ranging from 3.05–3.11 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Y, and three Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.65 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to two equivalent Ce, two equivalent Y, and three Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.67 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Ce and six Pd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Y and six Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(YGe)4 by Materials Project

Li(YGe)4 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li is bonded in a distorted T-shaped geometry to five Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.71–3.17 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.87–3.04 Å. 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 2.99–3.40 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to one Li, six Y, 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 two equivalent Li, six Y, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Y, and one Ge atom. The Ge–Ge bond length is 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdGaPd2 by Materials Project

GdPd2Ga is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to eight equivalent Pd and three equivalent Ga atoms. There are a spread of Gd–Pd bond distances ranging from 3.07–3.30 Å. There are a spread of Gd–Ga bond distances ranging from 3.07–3.11 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Gd and three equivalent Ga atoms. There are a spread of Pd–Ga bond distances ranging from 2.55–2.66 Å. Ga is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGePd2 by Materials Project

SmPd2Ge 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 Ge atoms. There are a spread of Sm–Pd bond distances ranging from 3.06–3.20 Å. There are a spread of Sm–Ge bond distances ranging from 3.05–3.12 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Sm and three equivalent Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.55–2.69 Å. Ge is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfTaB2 by Materials Project

HfTaB2 is delta Molybdenum Boride-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Hf is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of Hf–B bond distances ranging from 2.48–2.67 Å. Ta is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of Ta–B bond distances ranging from 2.42–2.81 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to three equivalent Hf, four equivalent Ta, and two equivalent B atoms. Both B–B bond lengths are 1.86 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Hf, three equivalent Ta, and two equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 is delta Molybdenum Boride-like structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. Both Mg–Mg bond lengths are 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.15 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. Both Mg–Mg bond lengths are 3.01 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.15 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.04 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.06 Å. There are four 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 2.40–2.49 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.62 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.40 Å) and one longer (2.63 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(LuGe)4 by Materials Project

Li(LuGe)4 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 2.65–3.09 Å. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.79–2.98 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 2.91–3.30 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Lu, and one Ge atom. The Ge–Ge bond length is 2.56 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Li, six Lu, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to one Li, seven Lu, and one Ge atom. The Ge–Ge bond length is 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2GaSi by Materials Project

Sr2GaSi is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to three equivalent Ga and four equivalent Si atoms. There are two shorter (3.35 Å) and one longer (3.53 Å) Sr–Ga bond lengths. All Sr–Si bond lengths are 3.30 Å. In the second Sr site, Sr is bonded in a 7-coordinate geometry to four equivalent Ga and three equivalent Si atoms. All Sr–Ga bond lengths are 3.31 Å. There are two shorter (3.38 Å) and one longer (3.49 Å) Sr–Si bond lengths. Ga is bonded in a 9-coordinate geometry to seven Sr and two equivalent Si atoms. Both Ga–Si bond lengths are 2.60 Å. Si is bonded in a 9-coordinate geometry to seven Sr and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C4(N3O)3 by Materials Project

(CN2)4NO3 is Iron Boride structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CN2 clusters. In each CN2 cluster, there are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. All C–N bond lengths are 1.36 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. All C–N bond lengths are 1.36 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. All C–N bond lengths are 1.36 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N+1.11- atoms. There are a spread of C–N bond distances ranging from 1.33–1.38 Å. There are eight inequivalent N+1.11- sites. In the first N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the third N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom. In the fourth N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom. In the fifth N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the sixth N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the seventh N+1.11- site, N+1.11- is bonded in a bent 120 degrees geometry to two C4+ atoms. In the eighth N+1.11- site, N+1.11- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCu by Materials Project

CuZr is delta Molybdenum Boride-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Zr is bonded in a 7-coordinate geometry to seven equivalent Cu atoms. There are a spread of Zr–Cu bond distances ranging from 2.76–2.95 Å. Cu is bonded in a 9-coordinate geometry to seven equivalent Zr and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.53 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La11Sn10 by Materials Project

La11Sn10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 8-coordinate geometry to eight Sn atoms. There are four shorter (3.63 Å) and four longer (3.64 Å) La–Sn bond lengths. In the second La site, La is bonded to seven Sn atoms to form a mixture of distorted face and edge-sharing LaSn7 pentagonal bipyramids. There are a spread of La–Sn bond distances ranging from 3.15–3.83 Å. In the third La site, La is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.23–3.76 Å. In the fourth La site, La is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of La–Sn bond distances ranging from 3.24–3.47 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight La atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight La atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven La and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 3.31 Å. In the fifth Sn site, Sn is bonded in a 9-coordinate geometry to eight La and one Sn atom. The Sn–Sn bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er11Ge10 by Materials Project

Er11Ge10 is delta Molybdenum Boride-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Er sites. In the first Er site, Er is bonded to seven Ge atoms to form a mixture of distorted edge, face, and corner-sharing ErGe7 pentagonal bipyramids. There are a spread of Er–Ge bond distances ranging from 2.87–3.31 Å. In the second Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.77–3.42 Å. In the third Er site, Er is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (3.20 Å) and four longer (3.24 Å) Er–Ge bond lengths. In the fourth Er site, Er is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Er–Ge bond distances ranging from 2.89–3.07 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to eight Er atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Er atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Er and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Er atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to eight Er and one Ge atom. The Ge–Ge bond length is 2.57 Å.

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