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Materials Data on Li2PtO3 by Materials Project

Li2PtO3 is Caswellsilverite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eleven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six PtO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.15 Å) and two longer (2.16 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PtO6 octahedra, edges with four PtO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.14–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PtO6 octahedra, edges with four PtO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.14–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PtO6 octahedra, edges with four PtO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six PtO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.15 Å) and two longer (2.16 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PtO6 octahedra, edges with four PtO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.14–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PtO6 octahedra, edges with four PtO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four PtO6 octahedra, edges with four PtO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.14–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent PtO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.15 Å) and two longer (2.16 Å) Li–O bond lengths. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent PtO6 octahedra, edges with four equivalent PtO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.14–2.22 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent PtO6 octahedra, edges with four equivalent PtO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.11 Å) and four longer (2.21 Å) Li–O bond lengths. There are five inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent PtO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. In the second Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent PtO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. All Pt–O bond lengths are 2.06 Å. In the third Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent PtO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. In the fourth Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent PtO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. All Pt–O bond lengths are 2.06 Å. In the fifth Pt4+ site, Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent PtO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.05 Å) and four longer (2.06 Å) Pt–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Pt4+ atoms to form a mixture of edge and corner-sharing OLi4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O2- site, O2- is bonded to four Li1+ and two Pt4+ atoms to form a mixture of edge and corner-sharing OLi4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to four Li1+ and two Pt4+ atoms to form a mixture of edge and corner-sharing OLi4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fourth O2- site, O2- is bonded to four Li1+ and two Pt4+ atoms to form a mixture of edge and corner-sharing OLi4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to four Li1+ and two Pt4+ atoms to form a mixture of edge and corner-sharing OLi4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixth O2- site, O2- is bonded to four Li1+ and two Pt4+ atoms to form a mixture of edge and corner-sharing OLi4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to four Li1+ and two Pt4+ atoms to form a mixture of edge and corner-sharing OLi4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to four Li1+ and two Pt4+ atoms to form a mixture of edge and corner-sharing OLi4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to four Li1+ and two Pt4+ atoms to form a mixture of edge and corner-sharing OLi4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Pt4+ atoms to form a mixture of edge and corner-sharing OLi4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O2- site, O2- is bonded to four Li1+ and two equivalent Pt4+ atoms to form a mixture of edge and corner-sharing OLi4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O2- site, O2- is bonded to four Li1+ and two equivalent Pt4+ atoms to form a mixture of edge and corner-sharing OLi4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two equivalent Pt4+ atoms to form a mixture of edge and corner-sharing OLi4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O2- site, O2- is bonded to four Li1+ and two equivalent Pt4+ atoms to form a mixture of edge and corner-sharing OLi4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifteenth O2- site, O2- is bonded to four Li1+ and two equivalent Pt4+ atoms to form a mixture of edge and corner-sharing OLi4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. The O–Li bond length is 2.15 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) O–Pt bond lengths. In the sixteenth O2- site, O2- is bonded to four Li1+ and two equivalent Pt4+ atoms to form a mixture of edge and corner-sharing OLi4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. The O–Li bond length is 2.16 Å. Both O–Pt bond lengths are 2.06 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg8BPt4 by Materials Project

Mg8Pt4B crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to four equivalent Pt atoms. There are two shorter (2.70 Å) and two longer (3.02 Å) Mg–Pt bond lengths. In the second Mg site, Mg is bonded in a 8-coordinate geometry to six equivalent Pt and two equivalent B atoms. All Mg–Pt bond lengths are 2.80 Å. Both Mg–B bond lengths are 2.67 Å. Pt is bonded in a 10-coordinate geometry to nine Mg and one B atom. The Pt–B bond length is 2.12 Å. B is bonded in a body-centered cubic geometry to four equivalent Mg and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Be12Pt by Materials Project

Be12Pt crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded in a 10-coordinate geometry to nine Be and one Pt atom. There are a spread of Be–Be bond distances ranging from 2.20–2.28 Å. The Be–Pt bond length is 2.53 Å. In the second Be site, Be is bonded to ten Be and two equivalent Pt atoms to form a mixture of face, edge, and corner-sharing BeBe10Pt2 cuboctahedra. There are two shorter (2.09 Å) and four longer (2.10 Å) Be–Be bond lengths. Both Be–Pt bond lengths are 2.77 Å. In the third Be site, Be is bonded to ten Be and two equivalent Pt atoms to form a mixture of distorted face, edge, and corner-sharing BeBe10Pt2 cuboctahedra. Both Be–Be bond lengths are 2.31 Å. Both Be–Pt bond lengths are 2.65 Å. Pt is bonded in a 12-coordinate geometry to twenty Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2Pt2Pb by Materials Project

Yb2Pt2Pb crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent Pb atoms. There are two shorter (2.92 Å) and four longer (2.96 Å) Yb–Pt bond lengths. All Yb–Pb bond lengths are 3.42 Å. In the second Yb site, Yb is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent Pb atoms. There are two shorter (2.90 Å) and four longer (3.00 Å) Yb–Pt bond lengths. All Yb–Pb bond lengths are 3.47 Å. Pt is bonded in a 6-coordinate geometry to six Yb and two equivalent Pb atoms. Both Pt–Pb bond lengths are 3.03 Å. Pb is bonded to eight Yb and four equivalent Pt atoms to form a mixture of corner and face-sharing PbYb8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuPt by Materials Project

PtCu crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six equivalent Pt2- and six Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing PtCu6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.75 Å. All Pt–Cu bond lengths are 2.67 Å. In the second Pt2- site, Pt2- is bonded to ten equivalent Pt2- and six Cu2+ atoms to form distorted PtCu6Pt10 cuboctahedra that share corners with twelve PtCu6Pt6 cuboctahedra, edges with sixteen PtCu6Pt6 cuboctahedra, and faces with sixteen equivalent PtCu6Pt10 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.75–5.49 Å. All Pt–Cu bond lengths are 2.67 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a hexagonal planar geometry to six equivalent Pt2- atoms. In the second Cu2+ site, Cu2+ is bonded in a hexagonal planar geometry to six Pt2- atoms. All Cu–Pt bond lengths are 2.67 Å. In the third Cu2+ site, Cu2+ is bonded in a hexagonal planar geometry to six Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtXeF11 by Materials Project

XeF5PtF6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four PtF6 clusters and four XeF5 clusters. In each PtF6 cluster, Pt is bonded in an octahedral geometry to six F atoms. There are a spread of Pt–F bond distances ranging from 1.90–1.96 Å. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Pt atom. In the second F site, F is bonded in a single-bond geometry to one Pt atom. In the third F site, F is bonded in a single-bond geometry to one Pt atom. In the fourth F site, F is bonded in a single-bond geometry to one Pt atom. In the fifth F site, F is bonded in a single-bond geometry to one Pt atom. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is two shorter (1.98 Å) and three longer (1.99 Å) Xe–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co3Pt by Materials Project

Co3Pt is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded to eight Co and four equivalent Pt atoms to form distorted CoCo8Pt4 cuboctahedra that share corners with four equivalent PtCo12 cuboctahedra, corners with fourteen CoCo8Pt4 cuboctahedra, edges with six equivalent PtCo12 cuboctahedra, edges with twelve CoCo8Pt4 cuboctahedra, faces with four equivalent PtCo12 cuboctahedra, and faces with sixteen CoCo8Pt4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.74 Å. All Co–Pt bond lengths are 2.61 Å. In the second Co site, Co is bonded to eight Co and four equivalent Pt atoms to form distorted CoCo8Pt4 cuboctahedra that share corners with four equivalent PtCo12 cuboctahedra, corners with fourteen CoCo8Pt4 cuboctahedra, edges with six equivalent PtCo12 cuboctahedra, edges with twelve CoCo8Pt4 cuboctahedra, faces with four equivalent PtCo12 cuboctahedra, and faces with sixteen CoCo8Pt4 cuboctahedra. All Co–Co bond lengths are 2.52 Å. All Co–Pt bond lengths are 2.61 Å. In the third Co site, Co is bonded to eight Co and four equivalent Pt atoms to form distorted CoCo8Pt4 cuboctahedra that share corners with four equivalent PtCo12 cuboctahedra, corners with fourteen CoCo8Pt4 cuboctahedra, edges with six equivalent PtCo12 cuboctahedra, edges with twelve CoCo8Pt4 cuboctahedra, faces with four equivalent PtCo12 cuboctahedra, and faces with sixteen CoCo8Pt4 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.47–2.74 Å. All Co–Pt bond lengths are 2.61 Å. Pt is bonded to twelve Co atoms to form PtCo12 cuboctahedra that share corners with six equivalent PtCo12 cuboctahedra, corners with twelve CoCo8Pt4 cuboctahedra, edges with eighteen CoCo8Pt4 cuboctahedra, faces with eight equivalent PtCo12 cuboctahedra, and faces with twelve CoCo8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TcPt3 by Materials Project

TcPt3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tc1- is bonded to twelve Pt+0.33+ atoms to form a mixture of edge, face, and corner-sharing TcPt12 cuboctahedra. There are four shorter (2.77 Å) and eight longer (2.80 Å) Tc–Pt bond lengths. There are two inequivalent Pt+0.33+ sites. In the first Pt+0.33+ site, Pt+0.33+ is bonded in a 4-coordinate geometry to four equivalent Tc1- atoms. In the second Pt+0.33+ site, Pt+0.33+ is bonded in a square co-planar geometry to four equivalent Tc1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Pt2 by Materials Project

Ca3Pt2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in an octahedral geometry to six equivalent Pt atoms. All Ca–Pt bond lengths are 3.08 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five equivalent Pt atoms. There are a spread of Ca–Pt bond distances ranging from 2.97–3.27 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are three shorter (2.91 Å) and three longer (3.10 Å) Ca–Pt bond lengths. Pt is bonded in a 8-coordinate geometry to eight Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2InPt2 by Materials Project

U2Pt2In crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent In atoms. There are two shorter (2.85 Å) and four longer (2.98 Å) U–Pt bond lengths. All U–In bond lengths are 3.41 Å. In the second U site, U is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent In atoms. There are two shorter (2.85 Å) and four longer (3.01 Å) U–Pt bond lengths. All U–In bond lengths are 3.46 Å. Pt is bonded in a 8-coordinate geometry to six U and two equivalent In atoms. Both Pt–In bond lengths are 3.05 Å. In is bonded to eight U and four equivalent Pt atoms to form a mixture of distorted corner and face-sharing InU8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Ga9Pt2 by Materials Project

Ho3Pt2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Ga atoms to form HoGa12 cuboctahedra that share edges with two equivalent GaHo4Ga4Pt4 cuboctahedra and faces with two equivalent HoGa12 cuboctahedra. There are eight shorter (3.16 Å) and four longer (3.22 Å) Ho–Ga bond lengths. In the second Ho site, Ho is bonded in a 10-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Ho–Pt bond lengths are 3.06 Å. There are a spread of Ho–Ga bond distances ranging from 3.08–3.39 Å. Pt is bonded in a 10-coordinate geometry to two equivalent Ho and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.59–2.82 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Ho, four equivalent Pt, and four equivalent Ga atoms to form GaHo4Ga4Pt4 cuboctahedra that share edges with two equivalent HoGa12 cuboctahedra and faces with two equivalent GaHo4Ga4Pt4 cuboctahedra. All Ga–Ga bond lengths are 2.73 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Ho, one Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.51–2.69 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Ho, two equivalent Pt, and four Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd4CdPt by Materials Project

Nd4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Nd–Pt bond lengths are 2.94 Å. All Nd–Cd bond lengths are 3.57 Å. In the second Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Nd–Pt bond lengths are 2.94 Å. Both Nd–Cd bond lengths are 3.61 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Nd–Pt bond lengths are 3.65 Å. Both Nd–Cd bond lengths are 3.41 Å. Pt is bonded in a 6-coordinate geometry to nine Nd atoms. Cd is bonded to nine Nd and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu4CdPt by Materials Project

Lu4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Lu–Pt bond lengths are 2.80 Å. All Lu–Cd bond lengths are 3.33 Å. In the second Lu site, Lu is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Lu–Pt bond lengths are 2.78 Å. Both Lu–Cd bond lengths are 3.44 Å. In the third Lu site, Lu is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Lu–Pt bond lengths are 3.45 Å. Both Lu–Cd bond lengths are 3.19 Å. Pt is bonded in a 6-coordinate geometry to nine Lu atoms. Cd is bonded to nine Lu and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdLu9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4MgPt by Materials Project

MgSm4Pt crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Sm atoms to form a mixture of corner and face-sharing MgSm9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. There are a spread of Mg–Sm bond distances ranging from 3.40–3.63 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded in a 3-coordinate geometry to three equivalent Mg, three equivalent Sm, and three equivalent Pt atoms. All Sm–Sm bond lengths are 3.64 Å. All Sm–Pt bond lengths are 2.91 Å. In the second Sm site, Sm is bonded in a bent 150 degrees geometry to two equivalent Mg, four equivalent Sm, and two equivalent Pt atoms. All Sm–Sm bond lengths are 3.75 Å. Both Sm–Pt bond lengths are 2.92 Å. In the third Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Mg, ten Sm, and two equivalent Pt atoms. All Sm–Sm bond lengths are 3.68 Å. Both Sm–Pt bond lengths are 3.64 Å. Pt is bonded in a 6-coordinate geometry to nine Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Ga9Pt2 by Materials Project

Yb3Pt2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to twelve Ga atoms to form YbGa12 cuboctahedra that share edges with two equivalent GaYb4Ga4Pt4 cuboctahedra and faces with two equivalent YbGa12 cuboctahedra. There are eight shorter (3.17 Å) and four longer (3.20 Å) Yb–Ga bond lengths. In the second Yb site, Yb is bonded in a 10-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Yb–Pt bond lengths are 3.06 Å. There are a spread of Yb–Ga bond distances ranging from 3.06–3.38 Å. Pt is bonded in a distorted q6 geometry to two equivalent Yb and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.65–2.78 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Yb, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.72 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Yb, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.59 Å. In the third Ga site, Ga is bonded to four equivalent Yb, four equivalent Pt, and four equivalent Ga atoms to form distorted GaYb4Ga4Pt4 cuboctahedra that share edges with two equivalent YbGa12 cuboctahedra and faces with two equivalent GaYb4Ga4Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4CdPt by Materials Project

Pr4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Pr–Pt bond lengths are 2.96 Å. All Pr–Cd bond lengths are 3.60 Å. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Pr–Pt bond lengths are 2.96 Å. Both Pr–Cd bond lengths are 3.63 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Pr–Pt bond lengths are 3.68 Å. Both Pr–Cd bond lengths are 3.44 Å. Pt is bonded in a 6-coordinate geometry to nine Pr atoms. Cd is bonded to nine Pr and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm4CdPt by Materials Project

Tm4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Tm–Pt bond lengths are 2.82 Å. All Tm–Cd bond lengths are 3.34 Å. In the second Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Tm–Pt bond lengths are 2.80 Å. Both Tm–Cd bond lengths are 3.46 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Tm–Pt bond lengths are 3.47 Å. Both Tm–Cd bond lengths are 3.21 Å. Pt is bonded in a 6-coordinate geometry to nine Tm atoms. Cd is bonded to nine Tm and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdTm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4CdPt by Materials Project

Ho4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Ho–Pt bond lengths are 2.85 Å. All Ho–Cd bond lengths are 3.40 Å. In the second Ho site, Ho is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Ho–Pt bond lengths are 2.83 Å. Both Ho–Cd bond lengths are 3.50 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Ho–Pt bond lengths are 3.51 Å. Both Ho–Cd bond lengths are 3.26 Å. Pt is bonded in a 6-coordinate geometry to nine Ho atoms. Cd is bonded to nine Ho and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdHo9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.16 Å.

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