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DOE OSTI2020

Materials Data on Li2ZnCdP2 by Materials Project

Li2CdZnP2 is Fluorite-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with four equivalent ZnP4 tetrahedra, corners with twelve LiP4 tetrahedra, edges with three equivalent CdP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are three shorter (2.59 Å) and one longer (2.71 Å) Li–P bond lengths. In the second Li1+ site, Li1+ is bonded to four P3- atoms to form LiP4 tetrahedra that share corners with four equivalent CdP4 tetrahedra, corners with twelve LiP4 tetrahedra, edges with three equivalent CdP4 tetrahedra, and edges with three equivalent ZnP4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.55 Å) Li–P bond lengths. Cd2+ is bonded to four P3- atoms to form CdP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with six equivalent CdP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, and edges with six LiP4 tetrahedra. There are three shorter (2.62 Å) and one longer (2.65 Å) Cd–P bond lengths. Zn2+ is bonded to four P3- atoms to form ZnP4 tetrahedra that share corners with four equivalent LiP4 tetrahedra, corners with six equivalent CdP4 tetrahedra, corners with six equivalent ZnP4 tetrahedra, and edges with six LiP4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.55 Å) Zn–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to four Li1+, three equivalent Cd2+, and one Zn2+ atom. In the second P3- site, P3- is bonded in a body-centered cubic geometry to four Li1+, one Cd2+, and three equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Co11Ge5 by Materials Project

Mn4Co11Ge5 is Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Co and three equivalent Ge atoms. All Mn–Co bond lengths are 2.48 Å. All Mn–Ge bond lengths are 2.87 Å. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Co and six Ge atoms. There are one shorter (2.47 Å) and seven longer (2.48 Å) Mn–Co bond lengths. There are three shorter (2.86 Å) and three longer (2.87 Å) Mn–Ge bond lengths. There are six inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Ge atoms. There are three shorter (2.48 Å) and one longer (2.49 Å) Co–Ge bond lengths. In the second Co site, Co is bonded in a body-centered cubic geometry to four Mn and four Ge atoms. All Co–Ge bond lengths are 2.48 Å. In the third Co site, Co is bonded in a body-centered cubic geometry to four equivalent Mn and four Ge atoms. All Co–Ge bond lengths are 2.48 Å. In the fourth Co site, Co is bonded in a 8-coordinate geometry to one Mn, three equivalent Co, and four equivalent Ge atoms. All Co–Co bond lengths are 2.48 Å. There are one shorter (2.46 Å) and three longer (2.48 Å) Co–Ge bond lengths. In the fifth Co site, Co is bonded in a distorted body-centered cubic geometry to three equivalent Mn, one Co, and four Ge atoms. The Co–Co bond length is 2.47 Å. All Co–Ge bond lengths are 2.48 Å. In the sixth Co site, Co is bonded in a 8-coordinate geometry to eight Co and six equivalent Ge atoms. All Co–Ge bond lengths are 2.86 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a distorted body-centered cubic geometry to six Mn and eight Co atoms. In the second Ge site, Ge is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Co atoms. In the third Ge site, Ge is bonded in a distorted body-centered cubic geometry to eleven Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaAl2Sb by Materials Project

NaAl2Sb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Na is bonded to six equivalent Al and six equivalent Sb atoms to form a mixture of distorted corner and face-sharing NaAl6Sb6 cuboctahedra. All Na–Al bond lengths are 3.05 Å. All Na–Sb bond lengths are 3.66 Å. Al is bonded in a distorted body-centered cubic geometry to three equivalent Na, one Al, and four equivalent Sb atoms. The Al–Al bond length is 2.75 Å. There are one shorter (2.95 Å) and three longer (3.25 Å) Al–Sb bond lengths. Sb is bonded in a 2-coordinate geometry to six equivalent Na and eight equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Sn2Pd by Materials Project

PdCu2Sn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pd is bonded to six equivalent Cu and six equivalent Sn atoms to form face-sharing PdCu6Sn6 cuboctahedra. All Pd–Cu bond lengths are 2.78 Å. There are two shorter (3.02 Å) and four longer (3.03 Å) Pd–Sn bond lengths. Cu is bonded in a body-centered cubic geometry to three equivalent Pd and five equivalent Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.60–2.77 Å. Sn is bonded in a 8-coordinate geometry to three equivalent Pd and five equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Intrinsic operators for the translationally-invariant many-body problem

Abstract The need to enforce fermionic antisymmetry in the nuclear many-body problem commonly requires use of single-particle coordinates, defined relative to some fixed origin. To obtain physical operators which nonetheless act on the nuclear many-body system in a Galilean-invariant fashion, thereby avoiding spurious center-of-mass contributions to observables, it is necessary to express these operators with respect to the translational intrinsic frame. Several commonly-encountered operators in nuclear many-body calculations, including the magnetic dipole and electric quadrupole operators (in the impulse approximation) and generators of U(3) and Sp ( 3 , R ) symmetry groups, are bilinear in the coordinates and momenta of the nucleons and, when expressed in intrinsic form, become two-body operators. To work with such operators in a second-quantized many-body calculation, it is necessary to relate three distinct forms: the defining intrinsic-frame expression, an explicitly two-body expression in terms of two-particle relative coordinates, and a decomposition into one-body and separable two-body parts. We establish the relations between these forms, for general (non-scalar and non-isoscalar) operators bilinear in coordinates and momenta.

Physics↗
DOE OSTI2020

Materials Data on LiSn4Au3 by Materials Project

LiAu3Sn4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Li is bonded to four Au and six Sn atoms to form distorted LiSn6Au4 tetrahedra that share corners with three equivalent SnAu4 tetrahedra and faces with six equivalent LiSn6Au4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.83 Å) Li–Au bond lengths. There are three shorter (3.18 Å) and three longer (3.22 Å) Li–Sn bond lengths. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 8-coordinate geometry to one Li, one Au, and six Sn atoms. The Au–Au bond length is 2.93 Å. There are three shorter (2.84 Å) and three longer (2.96 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 8-coordinate geometry to one Au and seven Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.81–3.10 Å. In the third Au site, Au is bonded in a body-centered cubic geometry to three equivalent Li and five Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.74–2.85 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Li and four Au atoms. In the second Sn site, Sn is bonded to four Au atoms to form SnAu4 tetrahedra that share corners with three equivalent LiSn6Au4 tetrahedra and corners with six equivalent SnAu4 tetrahedra. In the third Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Li and four Au atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to six Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZr(CoSb)2 by Materials Project

HfZr(CoSb)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four Co and four Sb atoms. There are one shorter (2.76 Å) and three longer (2.80 Å) Hf–Co bond lengths. There are one shorter (2.78 Å) and three longer (2.79 Å) Hf–Sb bond lengths. Zr is bonded in a body-centered cubic geometry to four Co and four Sb atoms. There are three shorter (2.81 Å) and one longer (2.82 Å) Zr–Co bond lengths. All Zr–Sb bond lengths are 2.82 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to one Hf and three equivalent Zr atoms to form distorted CoHfZr3 tetrahedra that share corners with four equivalent SbHfZr3 tetrahedra, corners with twelve CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. In the second Co site, Co is bonded to three equivalent Hf and one Zr atom to form distorted CoHf3Zr tetrahedra that share corners with four equivalent SbHf3Zr tetrahedra, corners with twelve CoHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three equivalent Hf and one Zr atom to form distorted SbHf3Zr tetrahedra that share corners with four equivalent CoHf3Zr tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six CoHfZr3 tetrahedra. In the second Sb site, Sb is bonded to one Hf and three equivalent Zr atoms to form distorted SbHfZr3 tetrahedra that share corners with four equivalent CoHfZr3 tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six CoHfZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrIn4 by Materials Project

SrIn4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Sr is bonded in a 2-coordinate geometry to fifteen In atoms. There are a spread of Sr–In bond distances ranging from 3.55–3.92 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to four equivalent Sr and four In atoms. There are a spread of In–In bond distances ranging from 2.98–3.10 Å. In the second In site, In is bonded in a 8-coordinate geometry to three equivalent Sr and five In atoms. There are a spread of In–In bond distances ranging from 2.97–3.29 Å. In the third In site, In is bonded in a 10-coordinate geometry to five equivalent Sr and five In atoms. The In–In bond length is 2.90 Å. In the fourth In site, In is bonded in a distorted body-centered cubic geometry to three equivalent Sr and five In atoms. The In–In bond length is 3.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3Ga4Pd7 by Materials Project

Pd7Zn3Ga4 is beta-prime palladium aluminum-derived structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 7-coordinate geometry to four equivalent Zn and three Ga atoms. There are a spread of Pd–Zn bond distances ranging from 2.63–2.69 Å. There are one shorter (2.58 Å) and two longer (2.63 Å) Pd–Ga bond lengths. In the second Pd site, Pd is bonded in a 7-coordinate geometry to two equivalent Zn and five Ga atoms. There are one shorter (2.69 Å) and one longer (2.73 Å) Pd–Zn bond lengths. There are a spread of Pd–Ga bond distances ranging from 2.61–2.70 Å. In the third Pd site, Pd is bonded in a distorted body-centered cubic geometry to three equivalent Zn and five Ga atoms. All Pd–Zn bond lengths are 2.73 Å. There are a spread of Pd–Ga bond distances ranging from 2.58–2.78 Å. Zn is bonded in a 7-coordinate geometry to seven Pd atoms. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to seven Pd atoms. In the second Ga site, Ga is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfZr(SbRh)2 by Materials Project

HfZr(RhSb)2 is half-Heusler-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Hf is bonded in a body-centered cubic geometry to four Rh and four Sb atoms. There are one shorter (2.74 Å) and three longer (2.82 Å) Hf–Rh bond lengths. There are one shorter (2.80 Å) and three longer (2.81 Å) Hf–Sb bond lengths. Zr is bonded in a body-centered cubic geometry to four Rh and four Sb atoms. There are one shorter (2.82 Å) and three longer (2.84 Å) Zr–Rh bond lengths. There are three shorter (2.83 Å) and one longer (2.85 Å) Zr–Sb bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded to one Hf and three equivalent Zr atoms to form distorted RhHfZr3 tetrahedra that share corners with four equivalent SbHfZr3 tetrahedra, corners with twelve RhHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. In the second Rh site, Rh is bonded to three equivalent Hf and one Zr atom to form distorted RhHf3Zr tetrahedra that share corners with four equivalent SbHf3Zr tetrahedra, corners with twelve RhHfZr3 tetrahedra, and edges with six SbHf3Zr tetrahedra. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to three equivalent Hf and one Zr atom to form distorted SbHf3Zr tetrahedra that share corners with four equivalent RhHf3Zr tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six RhHfZr3 tetrahedra. In the second Sb site, Sb is bonded to one Hf and three equivalent Zr atoms to form distorted SbHfZr3 tetrahedra that share corners with four equivalent RhHfZr3 tetrahedra, corners with twelve SbHf3Zr tetrahedra, and edges with six RhHfZr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn9Al4V3 by Materials Project

V3Mn9Al4 is Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a body-centered cubic geometry to eight Mn atoms. There are a spread of V–Mn bond distances ranging from 2.51–2.53 Å. In the second V site, V is bonded in a body-centered cubic geometry to eight Mn atoms. There are two shorter (2.51 Å) and six longer (2.52 Å) V–Mn bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to four V and four Al atoms. There are three shorter (2.52 Å) and one longer (2.54 Å) Mn–Al bond lengths. In the second Mn site, Mn is bonded in a body-centered cubic geometry to four V and four equivalent Al atoms. All Mn–Al bond lengths are 2.52 Å. In the third Mn site, Mn is bonded in a distorted body-centered cubic geometry to three equivalent V, one Mn, and four Al atoms. The Mn–Mn bond length is 2.50 Å. All Mn–Al bond lengths are 2.52 Å. In the fourth Mn site, Mn is bonded in a distorted body-centered cubic geometry to one V, three equivalent Mn, and four equivalent Al atoms. All Mn–Mn bond lengths are 2.51 Å. There are one shorter (2.49 Å) and three longer (2.51 Å) Mn–Al bond lengths. In the fifth Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Mn and six equivalent Al atoms. All Mn–Al bond lengths are 2.89 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a body-centered cubic geometry to eight Mn atoms. In the second Al site, Al is bonded in a distorted body-centered cubic geometry to eleven Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Sn2Pd5 by Materials Project

Mn3Pd5Sn2 is Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.77–2.81 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are six shorter (2.77 Å) and two longer (2.78 Å) Mn–Pd bond lengths. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.71–2.81 Å. In the fourth Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.75 Å) and six longer (2.76 Å) Mn–Pd bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.77 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to seven Mn and one Sn atom. The Pd–Sn bond length is 2.80 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to five Mn and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.78 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to seven Mn and one Sn atom. There are a spread of Pd–Mn bond distances ranging from 2.71–2.77 Å. The Pd–Sn bond length is 2.80 Å. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. All Pd–Sn bond lengths are 2.78 Å. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. There are three shorter (2.77 Å) and one longer (2.79 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe13Co3 by Materials Project

Fe13Co3 is Tungsten-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. All Fe–Fe bond lengths are 2.47 Å. In the second Fe site, Fe is bonded in a distorted body-centered cubic geometry to five Fe and three Co atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Fe–Fe bond lengths. All Fe–Co bond lengths are 2.47 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. In the fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. In the second Co site, Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms. In the third Co site, Co is bonded in a distorted body-centered cubic geometry to eight equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2SbTe by Materials Project

Cr2SbTe crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cr+2.50+ is bonded in a distorted body-centered cubic geometry to two equivalent Cr+2.50+, three equivalent Sb3-, and three equivalent Te2- atoms. There are one shorter (2.30 Å) and one longer (2.55 Å) Cr–Cr bond lengths. All Cr–Sb bond lengths are 2.70 Å. All Cr–Te bond lengths are 2.76 Å. Sb3- is bonded in a 6-coordinate geometry to six equivalent Cr+2.50+ atoms. Te2- is bonded in a 6-coordinate geometry to six equivalent Cr+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si7 by Materials Project

Mg4Si7 is Magnesium tetraboride-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 11-coordinate geometry to one Mg and ten Si atoms. The Mg–Mg bond length is 2.88 Å. There are a spread of Mg–Si bond distances ranging from 2.67–2.94 Å. In the second Mg site, Mg is bonded to four Si atoms to form distorted corner-sharing MgSi4 trigonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.64–2.92 Å. In the third 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 2.76–2.97 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.00 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.03 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.27 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.10 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.14 Å. There are fourteen inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.73 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.81 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to two Mg and seven Si atoms. There are two shorter (2.69 Å) and one longer (2.93 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.44 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.55 Å) and two longer (2.58 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 2.46 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to two Mg and seven Si atoms. There are one shorter (2.49 Å) and one longer (2.51 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a distorted body-centered cubic geometry to three Mg and five Si atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.56 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.56 Å. In the eleventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.54 Å. In the thirteenth Si site, Si is bonded in a 8-coordinate geometry to four 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuIn4 by Materials Project

EuIn4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 1-coordinate geometry to fifteen In atoms. There are a spread of Eu–In bond distances ranging from 3.51–3.98 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to three equivalent Eu and five In atoms. There are a spread of In–In bond distances ranging from 2.95–3.24 Å. In the second In site, In is bonded in a 8-coordinate geometry to four equivalent Eu and four In atoms. There are a spread of In–In bond distances ranging from 2.95–3.11 Å. In the third In site, In is bonded in a 10-coordinate geometry to five equivalent Eu and five In atoms. The In–In bond length is 2.85 Å. In the fourth In site, In is bonded in a distorted body-centered cubic geometry to three equivalent Eu and five In atoms. The In–In bond length is 3.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrYMg6 by Materials Project

Mg6PrY crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. There are one shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent Pr, and one Y atom. There are three shorter (3.19 Å) and one longer (3.25 Å) Mg–Mg bond lengths. All Mg–Pr bond lengths are 3.20 Å. The Mg–Y bond length is 3.18 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg, three equivalent Pr, and three equivalent Y atoms. The Mg–Mg bond length is 3.18 Å. All Mg–Pr bond lengths are 3.70 Å. All Mg–Y bond lengths are 3.68 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. There are one shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. In the fifth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent Pr, and one Y atom. There are three shorter (3.19 Å) and one longer (3.25 Å) Mg–Mg bond lengths. All Mg–Pr bond lengths are 3.20 Å. The Mg–Y bond length is 3.18 Å. In the sixth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. Pr is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. Y is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗