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DOE OSTI2020

Materials Data on Al(Ni4Pt)3 by Materials Project

Al(PtNi4)3 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded to twelve Ni atoms to form PtNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight PtNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, a faceface with one AlNi12 cuboctahedra, faces with five PtNi12 cuboctahedra, and faces with twelve NiNi8Pt4 cuboctahedra. There are a spread of Pt–Ni bond distances ranging from 2.56–2.59 Å. In the second Pt site, Pt is bonded to twelve Ni atoms to form PtNi12 cuboctahedra that share corners with twelve PtNi12 cuboctahedra, edges with twenty-four NiNi8Pt4 cuboctahedra, faces with six PtNi12 cuboctahedra, and faces with twelve NiNi8Pt4 cuboctahedra. All Pt–Ni bond lengths are 2.56 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to eight equivalent Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent PtNi12 cuboctahedra, edges with sixteen equivalent NiAl2Ni8Pt2 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Al bond lengths are 2.56 Å. In the second Ni site, Ni is bonded to four equivalent Pt and eight Ni atoms to form distorted NiNi8Pt4 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with four equivalent PtNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl2Ni8Pt2 cuboctahedra, faces with four equivalent PtNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to four equivalent Pt and eight equivalent Ni atoms to form NiNi8Pt4 cuboctahedra that share corners with twelve NiNi8Pt4 cuboctahedra, edges with eight equivalent PtNi12 cuboctahedra, edges with sixteen equivalent NiNi8Pt4 cuboctahedra, faces with four equivalent PtNi12 cuboctahedra, and faces with fourteen NiNi8Pt4 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. In the fourth Ni site, Ni is bonded to two equivalent Pt, eight Ni, and two equivalent Al atoms to form NiAl2Ni8Pt2 cuboctahedra that share corners with twelve NiAl2Ni8Pt2 cuboctahedra, edges with four equivalent PtNi12 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with two equivalent PtNi12 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Both Ni–Al bond lengths are 2.53 Å. In the fifth Ni site, Ni is bonded to four Pt and eight Ni atoms to form distorted NiNi8Pt4 cuboctahedra that share corners with twelve NiAl2Ni8Pt2 cuboctahedra, edges with eight PtNi12 cuboctahedra, edges with sixteen NiNi8Pt4 cuboctahedra, faces with four PtNi12 cuboctahedra, and faces with fourteen NiNi8Pt4 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å. Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent AlNi12 cuboctahedra, corners with eight equivalent PtNi12 cuboctahedra, edges with twenty-four NiNi8Pt4 cuboctahedra, faces with two equivalent PtNi12 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbPt3 by Materials Project

Pt3Nb is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Nb2+ is bonded to twelve Pt+0.67- atoms to form NbPt12 cuboctahedra that share corners with two equivalent NbPt12 cuboctahedra, corners with eight equivalent PtNb4Pt8 cuboctahedra, edges with six equivalent NbPt12 cuboctahedra, edges with twelve equivalent PtNb4Pt8 cuboctahedra, faces with six equivalent NbPt12 cuboctahedra, and faces with eight equivalent PtNb4Pt8 cuboctahedra. There are a spread of Nb–Pt bond distances ranging from 2.79–2.88 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to four equivalent Nb2+ and eight Pt+0.67- atoms to form distorted PtNb4Pt8 cuboctahedra that share corners with four equivalent NbPt12 cuboctahedra, corners with ten equivalent PtNb4Pt8 cuboctahedra, edges with six equivalent NbPt12 cuboctahedra, edges with six equivalent PtNb4Pt8 cuboctahedra, faces with four equivalent NbPt12 cuboctahedra, and faces with twelve equivalent PtNb4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.80–2.87 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a distorted see-saw-like geometry to four equivalent Nb2+ and eight equivalent Pt+0.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(GePt)2 by Materials Project

Tb(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Tb is bonded in a 7-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Tb–Pt bond distances ranging from 3.24–3.40 Å. There are a spread of Tb–Ge bond distances ranging from 3.21–3.36 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.43–2.51 Å. In the second Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Tb and five Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Pt9 by Materials Project

Yb5Pt9 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Yb+2.80+ sites. In the first Yb+2.80+ site, Yb+2.80+ is bonded in a 9-coordinate geometry to nine Pt+1.56- atoms. There are a spread of Yb–Pt bond distances ranging from 2.87–3.06 Å. In the second Yb+2.80+ site, Yb+2.80+ is bonded in a distorted q6 geometry to ten Pt+1.56- atoms. There are a spread of Yb–Pt bond distances ranging from 2.74–2.97 Å. There are three inequivalent Pt+1.56- sites. In the first Pt+1.56- site, Pt+1.56- is bonded to five Yb+2.80+ atoms to form distorted PtYb5 cuboctahedra that share corners with ten equivalent PtYb5 cuboctahedra, a cornercorner with one PtYb6 octahedra, an edgeedge with one PtYb5 cuboctahedra, an edgeedge with one PtYb6 octahedra, a faceface with one PtYb5 cuboctahedra, and a faceface with one PtYb6 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second Pt+1.56- site, Pt+1.56- is bonded in a 5-coordinate geometry to five Yb+2.80+ atoms. In the third Pt+1.56- site, Pt+1.56- is bonded to six Yb+2.80+ atoms to form distorted PtYb6 octahedra that share corners with four equivalent PtYb5 cuboctahedra, corners with two equivalent PtYb6 octahedra, edges with four equivalent PtYb5 cuboctahedra, and faces with four equivalent PtYb5 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPt3 by Materials Project

Pt3Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Pt+0.67+ sites. In the first Pt+0.67+ site, Pt+0.67+ is bonded in a square co-planar geometry to four equivalent Sb2- atoms. All Pt–Sb bond lengths are 2.86 Å. In the second Pt+0.67+ site, Pt+0.67+ is bonded in a square co-planar geometry to four equivalent Sb2- atoms. All Pt–Sb bond lengths are 3.08 Å. In the third Pt+0.67+ site, Pt+0.67+ is bonded to four equivalent Sb2- atoms to form a mixture of distorted corner and edge-sharing PtSb4 tetrahedra. All Pt–Sb bond lengths are 2.81 Å. Sb2- is bonded to twelve Pt+0.67+ atoms to form a mixture of distorted corner, edge, and face-sharing SbPt12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(GePt)2 by Materials Project

U(PtGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. U is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are four shorter (3.28 Å) and four longer (3.33 Å) U–Pt bond lengths. There are four shorter (3.26 Å) and four longer (3.33 Å) U–Ge bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent U and four equivalent Ge atoms to form distorted PtU4Ge4 tetrahedra that share corners with twelve equivalent GeU4Pt4 tetrahedra, edges with two equivalent GeU4Pt4 tetrahedra, edges with four equivalent PtU4Ge4 tetrahedra, and faces with four equivalent PtU4Ge4 tetrahedra. All Pt–Ge bond lengths are 2.55 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent U and five Ge atoms. There are one shorter (2.41 Å) and four longer (2.51 Å) Pt–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent U and four equivalent Pt atoms to form distorted GeU4Pt4 tetrahedra that share corners with twelve equivalent PtU4Ge4 tetrahedra, edges with two equivalent PtU4Ge4 tetrahedra, edges with four equivalent GeU4Pt4 tetrahedra, and faces with four equivalent GeU4Pt4 tetrahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent U and five Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2AlP3Pt7 by Materials Project

Eu2Pt7AlP3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Eu2+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of Eu–Pt bond distances ranging from 3.10–3.47 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Eu2+, six Pt2-, two equivalent Al3+, and two equivalent P+2.33+ atoms. There are two shorter (2.82 Å) and four longer (2.89 Å) Pt–Pt bond lengths. Both Pt–Al bond lengths are 2.82 Å. Both Pt–P bond lengths are 2.43 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Eu2+, six Pt2-, two equivalent Al3+, and two equivalent P+2.33+ atoms. Both Pt–Pt bond lengths are 2.79 Å. Both Pt–Al bond lengths are 2.79 Å. Both Pt–P bond lengths are 2.45 Å. In the third Pt2- site, Pt2- is bonded in a 3-coordinate geometry to five equivalent Eu2+ and three P+2.33+ atoms. There are two shorter (2.35 Å) and one longer (2.37 Å) Pt–P bond lengths. In the fourth Pt2- site, Pt2- is bonded to eight Pt2- and four equivalent Al3+ atoms to form distorted PtAl4Pt8 cuboctahedra that share corners with four equivalent PtAl4Pt8 cuboctahedra, faces with four equivalent PtAl4Pt8 cuboctahedra, and faces with four equivalent AlPt12 cuboctahedra. All Pt–Al bond lengths are 2.89 Å. Al3+ is bonded to twelve Pt2- atoms to form AlPt12 cuboctahedra that share corners with four equivalent AlPt12 cuboctahedra, faces with four equivalent PtAl4Pt8 cuboctahedra, and faces with four equivalent AlPt12 cuboctahedra. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the second P+2.33+ site, P+2.33+ is bonded to four equivalent Pt2- atoms to form corner-sharing PPt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(GePt)2 by Materials Project

Ca(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Ca–Pt bond distances ranging from 3.21–3.43 Å. There are a spread of Ca–Ge bond distances ranging from 3.21–3.42 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.56 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ca and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.44–2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ca and five Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(GePt)2 by Materials Project

Y(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Y is bonded in a 5-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.24–3.41 Å. There are a spread of Y–Ge bond distances ranging from 3.20–3.39 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Y and five Ge atoms. There are one shorter (2.43 Å) and four longer (2.52 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Ge atoms. There are one shorter (2.55 Å) and three longer (2.56 Å) Pt–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y and five Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(GePt)2 by Materials Project

Ca(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Ca–Pt bond distances ranging from 3.24–3.45 Å. There are a spread of Ca–Ge bond distances ranging from 3.23–3.39 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Ca and five Ge atoms. There are one shorter (2.46 Å) and four longer (2.56 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent Ge atoms. There are two shorter (2.55 Å) and two longer (2.56 Å) Pt–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ca and five Pt atoms. In the second Ge site, Ge is bonded to four equivalent Ca and four equivalent Pt atoms to form a mixture of distorted face and edge-sharing GeCa4Pt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(SiPt)2 by Materials Project

Y(PtSi)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight Pt and eight Si atoms. There are four shorter (3.21 Å) and four longer (3.27 Å) Y–Pt bond lengths. There are four shorter (3.17 Å) and four longer (3.24 Å) Y–Si bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Y and four equivalent Si atoms to form distorted PtY4Si4 tetrahedra that share corners with twelve equivalent SiY4Pt4 tetrahedra, edges with two equivalent SiY4Pt4 tetrahedra, edges with four equivalent PtY4Si4 tetrahedra, and faces with four equivalent PtY4Si4 tetrahedra. All Pt–Si bond lengths are 2.50 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Y and five Si atoms. There are one shorter (2.38 Å) and four longer (2.43 Å) Pt–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to four equivalent Y and four equivalent Pt atoms to form distorted SiY4Pt4 tetrahedra that share corners with twelve equivalent PtY4Si4 tetrahedra, edges with two equivalent PtY4Si4 tetrahedra, edges with four equivalent SiY4Pt4 tetrahedra, and faces with four equivalent SiY4Pt4 tetrahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Y and five Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Pt5 by Materials Project

Th3Pt5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to ten Pt atoms. There are a spread of Th–Pt bond distances ranging from 3.00–3.58 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to six equivalent Th and four Pt atoms. All Pt–Pt bond lengths are 2.88 Å. In the second Pt site, Pt is bonded in a 6-coordinate geometry to six equivalent Th and three equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(GePt)2 by Materials Project

Sm(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Sm is bonded in a 7-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Sm–Pt bond distances ranging from 3.26–3.44 Å. There are a spread of Sm–Ge bond distances ranging from 3.23–3.40 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Sm and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.45–2.52 Å. In the second Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm and five Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(GePt)2 by Materials Project

Eu(PtGe)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are a spread of Eu–Pt bond distances ranging from 3.32–3.43 Å. There are a spread of Eu–Ge bond distances ranging from 3.30–3.41 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Eu and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.56 Å. In the second Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.57 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Eu and five Pt atoms. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Eu and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(GePt)2 by Materials Project

Sm(PtGe)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight Pt and eight Ge atoms. There are four shorter (3.32 Å) and four longer (3.35 Å) Sm–Pt bond lengths. There are four shorter (3.30 Å) and four longer (3.32 Å) Sm–Ge bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Ge atoms. All Pt–Ge bond lengths are 2.56 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four equivalent Sm and five Ge atoms. There are one shorter (2.45 Å) and four longer (2.52 Å) Pt–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Pt atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Sm and five Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Pt3 by Materials Project

Dy5Pt3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six Pt atoms. There are two shorter (3.03 Å) and four longer (3.04 Å) Dy–Pt bond lengths. In the second Dy site, Dy is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Dy–Pt bond distances ranging from 2.90–3.30 Å. In the third Dy site, Dy is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Dy–Pt bond distances ranging from 2.90–3.30 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to nine Dy atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2ZnP3Pt7 by Materials Project

Eu2Pt7ZnP3 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Eu+2.50+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of Eu–Pt bond distances ranging from 3.13–3.49 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Eu+2.50+, six Pt2-, two equivalent Zn2+, and two equivalent P+2.33+ atoms. There are two shorter (2.82 Å) and four longer (2.91 Å) Pt–Pt bond lengths. Both Pt–Zn bond lengths are 2.82 Å. Both Pt–P bond lengths are 2.44 Å. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Eu+2.50+, six Pt2-, two equivalent Zn2+, and two equivalent P+2.33+ atoms. Both Pt–Pt bond lengths are 2.83 Å. Both Pt–Zn bond lengths are 2.83 Å. Both Pt–P bond lengths are 2.43 Å. In the third Pt2- site, Pt2- is bonded in a 3-coordinate geometry to five equivalent Eu+2.50+ and three P+2.33+ atoms. There are two shorter (2.37 Å) and one longer (2.38 Å) Pt–P bond lengths. In the fourth Pt2- site, Pt2- is bonded to eight Pt2- and four equivalent Zn2+ atoms to form distorted PtZn4Pt8 cuboctahedra that share corners with four equivalent PtZn4Pt8 cuboctahedra, faces with four equivalent PtZn4Pt8 cuboctahedra, and faces with four equivalent ZnPt12 cuboctahedra. All Pt–Zn bond lengths are 2.91 Å. Zn2+ is bonded to twelve Pt2- atoms to form ZnPt12 cuboctahedra that share corners with four equivalent ZnPt12 cuboctahedra, faces with four equivalent PtZn4Pt8 cuboctahedra, and faces with four equivalent ZnPt12 cuboctahedra. There are two inequivalent P+2.33+ sites. In the first P+2.33+ site, P+2.33+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the second P+2.33+ site, P+2.33+ is bonded to four equivalent Pt2- atoms to form corner-sharing PPt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(B2Pt3)2 by Materials Project

Ca(Pt3B2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca2+ is bonded to twelve Pt+1.33- atoms to form edge-sharing CaPt12 cuboctahedra. There are eight shorter (3.34 Å) and four longer (3.35 Å) Ca–Pt bond lengths. There are two inequivalent Pt+1.33- sites. In the first Pt+1.33- site, Pt+1.33- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and four B+1.50+ atoms. There are a spread of Pt–B bond distances ranging from 2.16–2.34 Å. In the second Pt+1.33- site, Pt+1.33- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and four B+1.50+ atoms. There are a spread of Pt–B bond distances ranging from 2.16–2.34 Å. There are two inequivalent B+1.50+ sites. In the first B+1.50+ site, B+1.50+ is bonded in a 6-coordinate geometry to six Pt+1.33- atoms. In the second B+1.50+ site, B+1.50+ is bonded in a 6-coordinate geometry to six Pt+1.33- atoms.

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