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DOE OSTI2020

Materials Data on Tb3(Ge3Pt2)2 by Materials Project

Tb3(Pt2Ge3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 2-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Tb–Pt bond distances ranging from 3.22–3.28 Å. There are a spread of Tb–Ge bond distances ranging from 3.05–3.57 Å. In the second Tb site, Tb is bonded in a 2-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Tb–Pt bond distances ranging from 3.29–3.36 Å. There are a spread of Tb–Ge bond distances ranging from 3.25–3.44 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to six Pt and nine Ge atoms. There are four shorter (3.31 Å) and two longer (3.40 Å) Tb–Pt bond lengths. There are a spread of Tb–Ge bond distances ranging from 3.19–3.45 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to five Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.70 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.45–2.52 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to five Tb and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.69 Å. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four Tb and five Ge atoms. There are one shorter (2.42 Å) and four longer (2.53 Å) Pt–Ge bond lengths. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Tb and four Pt atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four Tb, three Pt, and one Ge atom. The Ge–Ge bond length is 2.61 Å. In the third Ge site, Ge is bonded in a distorted trigonal planar geometry to five Tb and three Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Tb, three Pt, and one Ge atom. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to six Tb and three Pt atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Tb and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(Al3Pt2)2 by Materials Project

Ce3(Pt2Al3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to five Pt and ten Al atoms. There are a spread of Ce–Pt bond distances ranging from 3.15–3.39 Å. There are a spread of Ce–Al bond distances ranging from 3.34–3.69 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six Pt and ten Al atoms. There are a spread of Ce–Pt bond distances ranging from 3.29–3.43 Å. There are a spread of Ce–Al bond distances ranging from 3.27–3.57 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to four Pt and eight Al atoms. There are two shorter (3.03 Å) and two longer (3.12 Å) Ce–Pt bond lengths. There are a spread of Ce–Al bond distances ranging from 3.11–3.22 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.63 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.73 Å. In the third Pt site, Pt is bonded in a 7-coordinate geometry to three Ce and six Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.64 Å. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four Ce and five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.44–2.58 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to five Ce and four Pt atoms to form distorted AlCe5Pt4 tetrahedra that share corners with five equivalent AlCe4Pt4 tetrahedra, edges with three AlCe4Pt4 tetrahedra, and faces with seven AlCe5Pt4 tetrahedra. In the second Al site, Al is bonded to four Ce and four Pt atoms to form distorted AlCe4Pt4 tetrahedra that share corners with eight AlCe4Pt4 tetrahedra, edges with three AlCe5Pt4 tetrahedra, and faces with five AlCe5Pt4 tetrahedra. In the third Al site, Al is bonded to four Ce and four Pt atoms to form distorted AlCe4Pt4 tetrahedra that share corners with eight AlCe5Pt4 tetrahedra, edges with three AlCe4Pt4 tetrahedra, and faces with five AlCe4Pt4 tetrahedra. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to six Ce and two Pt atoms. In the fifth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to five Ce and three Pt atoms. In the sixth Al site, Al is bonded to four Ce and four Pt atoms to form distorted AlCe4Pt4 tetrahedra that share corners with five equivalent AlCe4Pt4 tetrahedra, edges with five AlCe5Pt4 tetrahedra, and faces with five AlCe5Pt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd23Cd4Pt7 by Materials Project

Nd23Pt7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two Cd atoms. Both Nd–Pt bond lengths are 2.94 Å. There are one shorter (3.65 Å) and one longer (3.68 Å) Nd–Cd bond lengths. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Pt atoms. There are two shorter (2.98 Å) and one longer (3.07 Å) Nd–Pt bond lengths. In the third Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Pt and two equivalent Cd atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Nd–Pt bond lengths. Both Nd–Cd bond lengths are 3.64 Å. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Pt and three Cd atoms. There are one shorter (2.94 Å) and two longer (2.96 Å) Nd–Pt bond lengths. There are two shorter (3.52 Å) and one longer (3.56 Å) Nd–Cd bond lengths. In the fifth Nd site, Nd is bonded in a 1-coordinate geometry to two equivalent Pt and one Cd atom. Both Nd–Pt bond lengths are 3.69 Å. The Nd–Cd bond length is 3.40 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All Nd–Pt bond lengths are 2.96 Å. In the seventh Nd site, Nd is bonded in a 2-coordinate geometry to four Pt and one Cd atom. There are two shorter (2.89 Å) and two longer (3.61 Å) Nd–Pt bond lengths. The Nd–Cd bond length is 3.42 Å. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two Pt and two equivalent Cd atoms. There are one shorter (3.52 Å) and one longer (3.68 Å) Nd–Pt bond lengths. Both Nd–Cd bond lengths are 3.43 Å. In the ninth 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 2.95 Å. All Nd–Cd bond lengths are 3.57 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to nine Nd atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Nd and three equivalent Cd atoms to form distorted face-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.22 Å. In the second Cd site, Cd is bonded to nine Nd and three Cd atoms to form a mixture of distorted corner and face-sharing CdNd9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb7MgPt4 by Materials Project

MgYb7Pt4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg is bonded to four Pt atoms to form distorted MgPt4 tetrahedra that share corners with two equivalent MgPt4 tetrahedra, corners with six YbPt4 tetrahedra, and edges with two equivalent YbPt4 tetrahedra. There are a spread of Mg–Pt bond distances ranging from 2.79–2.88 Å. There are seven inequivalent Yb sites. In the first Yb site, Yb is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Yb–Pt bond distances ranging from 3.09–3.25 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Yb–Pt bond distances ranging from 3.07–3.30 Å. In the third Yb site, Yb is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Yb–Pt bond distances ranging from 3.03–3.23 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of Yb–Pt bond distances ranging from 3.01–3.22 Å. In the fifth Yb site, Yb is bonded to four Pt atoms to form distorted YbPt4 tetrahedra that share corners with two equivalent MgPt4 tetrahedra, corners with six YbPt4 tetrahedra, and edges with two equivalent YbPt4 tetrahedra. There are a spread of Yb–Pt bond distances ranging from 2.86–2.98 Å. In the sixth Yb site, Yb is bonded to four Pt atoms to form distorted YbPt4 tetrahedra that share corners with eight YbPt4 tetrahedra and edges with two equivalent MgPt4 tetrahedra. There are a spread of Yb–Pt bond distances ranging from 2.82–2.89 Å. In the seventh Yb site, Yb is bonded to four Pt atoms to form distorted YbPt4 tetrahedra that share corners with four equivalent MgPt4 tetrahedra, corners with four YbPt4 tetrahedra, and edges with two equivalent YbPt4 tetrahedra. There are a spread of Yb–Pt bond distances ranging from 2.88–2.96 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to one Mg and eight Yb atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to one Mg and eight Yb atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to nine Yb atoms. In the fourth Pt site, Pt is bonded in a 9-coordinate geometry to two equivalent Mg and seven Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(Pt3O4)3 by Materials Project

Cd(Pt3O4)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent Pt+2.44+ sites. In the first Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.04 Å. In the second Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.04 Å. In the third Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.02 Å. In the fourth Pt+2.44+ site, Pt+2.44+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Pt–O bond lengths. In the fifth Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.04 Å. In the sixth Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four O2- atoms. All Pt–O bond lengths are 2.04 Å. In the seventh Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.01 Å. Cd2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Cd–O bond lengths are 2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pt+2.44+ and one Cd2+ atom to form a mixture of edge and corner-sharing OCdPt3 trigonal pyramids. In the second O2- site, O2- is bonded to three Pt+2.44+ and one Cd2+ atom to form a mixture of edge and corner-sharing OCdPt3 trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Pt+2.44+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSnPt by Materials Project

FePtSn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. All Fe–Fe bond lengths are 2.55 Å. All Fe–Pt bond lengths are 2.70 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. All Fe–Fe bond lengths are 2.53 Å. All Fe–Pt bond lengths are 2.72 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to three equivalent Fe, two Pt, and three equivalent Sn atoms. There are one shorter (2.42 Å) and one longer (2.64 Å) Fe–Pt bond lengths. All Fe–Sn bond lengths are 2.58 Å. In the fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to three equivalent Fe, two Pt, and three equivalent Sn atoms. There are one shorter (2.41 Å) and one longer (2.65 Å) Fe–Pt bond lengths. All Fe–Sn bond lengths are 2.62 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded to six Sn atoms to form distorted edge-sharing PtSn6 octahedra. There are three shorter (2.72 Å) and three longer (2.77 Å) Pt–Sn bond lengths. In the second Pt site, Pt is bonded in a 7-coordinate geometry to one Fe and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.73–2.78 Å. In the third Pt site, Pt is bonded in a distorted body-centered cubic geometry to five Fe and three equivalent Sn atoms. There are two shorter (2.73 Å) and one longer (2.74 Å) Pt–Sn bond lengths. In the fourth Pt site, Pt is bonded in a 7-coordinate geometry to four Fe and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.69 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Pt atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to six Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr23Cd4Pt7 by Materials Project

Pr23Pt7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two Cd atoms. Both Pr–Pt bond lengths are 2.96 Å. There are one shorter (3.67 Å) and one longer (3.70 Å) Pr–Cd bond lengths. In the second Pr site, Pr is bonded in a distorted T-shaped geometry to three Pt atoms. There are two shorter (3.00 Å) and one longer (3.09 Å) Pr–Pt bond lengths. In the third Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Pt and two equivalent Cd atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Pr–Pt bond lengths. Both Pr–Cd bond lengths are 3.66 Å. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Pt and three Cd atoms. There are one shorter (2.96 Å) and two longer (2.98 Å) Pr–Pt bond lengths. There are two shorter (3.55 Å) and one longer (3.60 Å) Pr–Cd bond lengths. In the fifth Pr site, Pr is bonded in a 1-coordinate geometry to two equivalent Pt and one Cd atom. Both Pr–Pt bond lengths are 3.72 Å. The Pr–Cd bond length is 3.44 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All Pr–Pt bond lengths are 2.98 Å. In the seventh Pr site, Pr is bonded in a 2-coordinate geometry to four Pt and one Cd atom. There are two shorter (2.91 Å) and two longer (3.64 Å) Pr–Pt bond lengths. The Pr–Cd bond length is 3.44 Å. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two Pt and two equivalent Cd atoms. There are one shorter (3.54 Å) and one longer (3.70 Å) Pr–Pt bond lengths. Both Pr–Cd bond lengths are 3.46 Å. In the ninth 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 2.97 Å. All Pr–Cd bond lengths are 3.60 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to nine Pr atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Pr and three equivalent Cd atoms to form distorted face-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.24 Å. In the second Cd site, Cd is bonded to nine Pr and three Cd atoms to form a mixture of distorted corner and face-sharing CdPr9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.27 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al21Pt5 by Materials Project

Al21Pt5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to eleven Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–3.14 Å. In the second Pt site, Pt is bonded in a 12-coordinate geometry to twelve Al atoms. There are a spread of Pt–Al bond distances ranging from 2.64–2.97 Å. In the third Pt site, Pt is bonded in a 10-coordinate geometry to thirteen Al atoms. There are a spread of Pt–Al bond distances ranging from 2.62–3.16 Å. In the fourth Pt site, Pt is bonded in a 8-coordinate geometry to thirteen Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–3.14 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to four Pt and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.63–2.81 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to three Pt and four Al atoms. There are one shorter (2.72 Å) and one longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pt and nine Al atoms. There are three shorter (2.81 Å) and three longer (2.98 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two Pt and three Al atoms. There are one shorter (2.84 Å) and one longer (3.02 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded in a trigonal non-coplanar geometry to three equivalent Pt and three equivalent Al atoms. In the sixth Al site, Al is bonded in a 2-coordinate geometry to three Pt and ten Al atoms. There are two shorter (2.71 Å) and four longer (2.98 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pt and nine Al atoms. There are three shorter (2.79 Å) and three longer (2.82 Å) Al–Al bond lengths. In the eighth Al site, Al is bonded in a trigonal planar geometry to three equivalent Pt and three equivalent Al atoms. In the ninth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pt and three equivalent Al atoms. In the tenth Al site, Al is bonded in a 1-coordinate geometry to two Pt and five Al atoms. The Al–Al bond length is 2.77 Å. In the eleventh Al site, Al is bonded in a 3-coordinate geometry to four Pt and three equivalent Al atoms. In the twelfth Al site, Al is bonded in a 9-coordinate geometry to three Pt and six Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr23Mg4Pt7 by Materials Project

Pr23Pt7Mg4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Mg and nine Pr atoms to form face-sharing MgPr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.22 Å. There are a spread of Mg–Pr bond distances ranging from 3.50–3.71 Å. In the second Mg site, Mg is bonded to three Mg and nine Pr atoms to form a mixture of face and corner-sharing MgPr9Mg3 cuboctahedra. Both Mg–Mg bond lengths are 3.25 Å. There are a spread of Mg–Pr bond distances ranging from 3.49–3.75 Å. There are nine inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Pt atoms. Both Pr–Pt bond lengths are 2.97 Å. In the second Pr site, Pr is bonded in a distorted T-shaped geometry to three Pt atoms. There are two shorter (3.01 Å) and one longer (3.08 Å) Pr–Pt bond lengths. In the third Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg and two Pt atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Pr–Pt bond lengths. In the fourth Pr site, Pr is bonded in a 3-coordinate geometry to three Mg and three Pt atoms. There are one shorter (2.96 Å) and two longer (2.97 Å) Pr–Pt bond lengths. In the fifth Pr site, Pr is bonded in a 3-coordinate geometry to one Mg and two equivalent Pt atoms. Both Pr–Pt bond lengths are 3.74 Å. In the sixth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All Pr–Pt bond lengths are 2.99 Å. In the seventh Pr site, Pr is bonded in a distorted water-like geometry to one Mg and four Pt atoms. There are two shorter (2.92 Å) and two longer (3.66 Å) Pr–Pt bond lengths. In the eighth Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Mg and two Pt atoms. There are one shorter (3.58 Å) and one longer (3.73 Å) Pr–Pt bond lengths. In the ninth Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Pt atoms. All Pr–Pt bond lengths are 2.97 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine Pr atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to eight Pr atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to nine Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta12Co3Pt3Se32 by Materials Project

Ta12Co3Pt3Se32 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of two Ta12Co3Pt3Se32 sheets oriented in the (1, 0, 0) direction. there are twelve inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to two equivalent Pt+0.67- and six Se2- atoms. Both Ta–Pt bond lengths are 3.05 Å. There are a spread of Ta–Se bond distances ranging from 2.56–2.80 Å. In the second Ta5+ site, Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ta–Se bond distances ranging from 2.54–2.64 Å. In the third Ta5+ site, Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ta–Se bond distances ranging from 2.53–2.65 Å. In the fourth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form distorted TaSe6 pentagonal pyramids that share a cornercorner with one TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ta–Se bond distances ranging from 2.54–2.65 Å. In the fifth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are five shorter (2.62 Å) and one longer (2.64 Å) Ta–Se bond lengths. In the sixth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.61–2.63 Å. In the seventh Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Ta–Se bond distances ranging from 2.60–2.62 Å. In the eighth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are five shorter (2.62 Å) and one longer (2.64 Å) Ta–Se bond lengths. In the ninth Ta5+ site, Ta5+ is bonded in a 6-coordinate geometry to two equivalent Pt+0.67- and six Se2- atoms. Both Ta–Pt bond lengths are 2.99 Å. There are a spread of Ta–Se bond distances ranging from 2.58–2.68 Å. In the tenth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with four TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.53–2.70 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with two equivalent TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.53–2.71 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six Se2- atoms to form TaSe6 octahedra that share a cornercorner with one TaSe6 pentagonal pyramid, edges with four TaSe6 octahedra, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Ta–Se bond distances ranging from 2.53–2.70 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.39–2.43 Å. In the second Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.39–2.43 Å. In the third Co2+ site, Co2+ is bonded to five Se2- atoms to form CoSe5 trigonal bipyramids that share edges with two equivalent TaSe6 octahedra, edges with two equivalent TaSe6 pentagonal pyramids, and edges with two equivalent CoSe5 trigonal bipyramids. There are a spread of Co–Se bond distances ranging from 2.38–2.43 Å. 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 Se2- atoms. All Pt–Se bond lengths are 2.48 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a square co-planar geometry to four Se2- atoms. There are two shorter (2.47 Å) and two longer (2.48 Å) Pt–Se bond lengths. In the third Pt+0.67- site, Pt+0.67- is bonded in a 9-coordinate geometry to four Ta5+ and five Se2- atoms. There are two shorter (2.50 Å) and three longer (2.57 Å) Pt–Se bond lengths. There are thirty-two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom. In the sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom. In the seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Co2+ atom. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Pt+0.67- atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Co2+ atoms. In the eleventh Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Co2+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ta5+ and two equivalent Co2+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the seventeenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Co2+ atoms. In the eighteenth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Co2+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to one Ta5+ and two equivalent Pt+0.67- atoms. In the twentieth Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ta5+ and two equivalent Co2+ atoms. In the twenty-first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-fourth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Ta5+ atoms. In the twenty-fifth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-sixth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-seventh Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-eighth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the twenty-ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the thirtieth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the thirty-first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom. In the thirty-second Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ta5+ and one Pt+0.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd23Mg4Pt7 by Materials Project

Nd23Pt7Mg4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three Mg and nine Nd atoms to form a mixture of corner and face-sharing MgNd9Mg3 cuboctahedra. There are one shorter (3.22 Å) and two longer (3.25 Å) Mg–Mg bond lengths. There are a spread of Mg–Nd bond distances ranging from 3.45–3.72 Å. In the second Mg site, Mg is bonded to three equivalent Mg and nine Nd atoms to form face-sharing MgNd9Mg3 cuboctahedra. There are a spread of Mg–Nd bond distances ranging from 3.47–3.69 Å. There are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted water-like geometry to one Mg and four Pt atoms. There are two shorter (2.90 Å) and two longer (3.61 Å) Nd–Pt bond lengths. In the second Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Pt atoms. All Nd–Pt bond lengths are 2.97 Å. In the third Nd site, Nd is bonded in a 3-coordinate geometry to three Mg and three Pt atoms. There are one shorter (2.94 Å) and two longer (2.95 Å) Nd–Pt bond lengths. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Pt atoms. All Nd–Pt bond lengths are 2.94 Å. In the fifth Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Mg and two equivalent Pt atoms. Both Nd–Pt bond lengths are 2.94 Å. In the sixth Nd site, Nd is bonded in a bent 150 degrees geometry to two equivalent Mg and two Pt atoms. Both Nd–Pt bond lengths are 2.94 Å. In the seventh Nd site, Nd is bonded in a 3-coordinate geometry to one Mg and two equivalent Pt atoms. Both Nd–Pt bond lengths are 3.70 Å. In the eighth Nd site, Nd is bonded in a distorted T-shaped geometry to three Pt atoms. There are two shorter (2.98 Å) and one longer (3.06 Å) Nd–Pt bond lengths. In the ninth Nd site, Nd is bonded in a 4-coordinate geometry to two equivalent Mg and two Pt atoms. There are one shorter (3.58 Å) and one longer (3.70 Å) Nd–Pt bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to nine Nd atoms. In the third Pt site, Pt is bonded in a 6-coordinate geometry to eight Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPt5 by Materials Project

MgPt5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg2+ is bonded in a 10-coordinate geometry to ten Pt+0.40- atoms. There are a spread of Mg–Pt bond distances ranging from 2.70–2.95 Å. There are five inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded to twelve Pt+0.40- atoms to form PtPt12 cuboctahedra that share corners with twelve PtPt12 cuboctahedra, edges with three equivalent PtMg2Pt10 cuboctahedra, and faces with six PtPt12 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.76–3.02 Å. In the second Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to four equivalent Mg2+ and four Pt+0.40- atoms. Both Pt–Pt bond lengths are 2.79 Å. In the third Pt+0.40- site, Pt+0.40- is bonded to two equivalent Mg2+ and ten Pt+0.40- atoms to form a mixture of edge, face, and corner-sharing PtMg2Pt10 cuboctahedra. There are four shorter (2.77 Å) and two longer (2.81 Å) Pt–Pt bond lengths. In the fourth Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to two equivalent Mg2+ and four equivalent Pt+0.40- atoms. In the fifth Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to two equivalent Mg2+ and six Pt+0.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VPt3 by Materials Project

Pt3V crystallizes in the trigonal R-3m space group. The structure is three-dimensional. V2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt+0.67- atoms. All V–Pt bond lengths are 2.64 Å. There are four inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded in a 12-coordinate geometry to three equivalent V2+ and three equivalent Pt+0.67- atoms. All Pt–Pt bond lengths are 2.92 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to twelve Pt+0.67- atoms to form a mixture of edge, face, and corner-sharing PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.77 Å. In the third Pt+0.67- site, Pt+0.67- is bonded in a 12-coordinate geometry to three equivalent V2+ and three equivalent Pt+0.67- atoms. All Pt–V bond lengths are 2.64 Å. All Pt–Pt bond lengths are 2.92 Å. In the fourth Pt+0.67- site, Pt+0.67- is bonded to sixteen Pt+0.67- atoms to form a mixture of edge, face, and corner-sharing PtPt16 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.77–5.54 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoPt3 by Materials Project

Pt3Co crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Co2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt+0.67- atoms. All Co–Pt bond lengths are 2.63 Å. There are four inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to three equivalent Co2+ and three equivalent Pt+0.67- atoms to form a mixture of distorted edge and corner-sharing PtCo3Pt3 cuboctahedra. All Pt–Pt bond lengths are 2.89 Å. In the second Pt+0.67- site, Pt+0.67- is bonded to twelve Pt+0.67- atoms to form PtPt12 cuboctahedra that share corners with eighteen PtCo3Pt3 cuboctahedra, edges with eighteen PtCo3Pt3 cuboctahedra, and faces with six equivalent PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.76 Å. In the third Pt+0.67- site, Pt+0.67- is bonded to three equivalent Co2+ and three equivalent Pt+0.67- atoms to form distorted PtCo3Pt3 cuboctahedra that share corners with fourteen PtCo3Pt3 cuboctahedra, edges with twenty PtCo3Pt3 cuboctahedra, and faces with two equivalent PtPt16 cuboctahedra. All Pt–Co bond lengths are 2.63 Å. All Pt–Pt bond lengths are 2.89 Å. In the fourth Pt+0.67- site, Pt+0.67- is bonded to sixteen Pt+0.67- atoms to form a mixture of edge, corner, and face-sharing PtPt16 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.76–5.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si5Pt12 by Materials Project

Pt12Si5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are six inequivalent Pt+1.67- sites. In the first Pt+1.67- site, Pt+1.67- is bonded in a 4-coordinate geometry to four Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.70 Å. In the second Pt+1.67- site, Pt+1.67- is bonded in a 3-coordinate geometry to three Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.39–2.73 Å. In the third Pt+1.67- site, Pt+1.67- is bonded to four Si4+ atoms to form distorted corner-sharing PtSi4 tetrahedra. There are a spread of Pt–Si bond distances ranging from 2.47–2.62 Å. In the fourth Pt+1.67- site, Pt+1.67- is bonded in a 3-coordinate geometry to four Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.45–3.10 Å. In the fifth Pt+1.67- site, Pt+1.67- is bonded in a 3-coordinate geometry to four Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.41–2.98 Å. In the sixth Pt+1.67- site, Pt+1.67- is bonded in a distorted trigonal non-coplanar geometry to three Si4+ atoms. There are a spread of Pt–Si bond distances ranging from 2.42–2.56 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in a 10-coordinate geometry to ten Pt+1.67- atoms. In the second Si4+ site, Si4+ is bonded in a 8-coordinate geometry to eight Pt+1.67- atoms. In the third Si4+ site, Si4+ is bonded in a body-centered cubic geometry to eight Pt+1.67- atoms. In the fourth Si4+ site, Si4+ is bonded in a body-centered cubic geometry to eight Pt+1.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Ga17Pt5 by Materials Project

Y6Pt5Ga17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded to twelve Ga atoms to form distorted YGa12 cuboctahedra that share an edgeedge with one GaY4Ga4Pt4 cuboctahedra and faces with two equivalent YGa12 cuboctahedra. There are a spread of Y–Ga bond distances ranging from 3.16–3.26 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to two equivalent Pt and twelve Ga atoms. There are one shorter (3.06 Å) and one longer (3.07 Å) Y–Pt bond lengths. There are a spread of Y–Ga bond distances ranging from 3.04–3.45 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to four Pt and nine Ga atoms. There are a spread of Y–Pt bond distances ranging from 3.08–3.19 Å. There are a spread of Y–Ga bond distances ranging from 3.09–3.42 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to two equivalent Y and six Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.54–2.71 Å. In the second Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Y and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.58–2.83 Å. In the third Pt site, Pt is bonded in a 12-coordinate geometry to four equivalent Y and four Ga atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Pt–Ga bond lengths. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.73 Å. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three Y, three Pt, and three equivalent Ga atoms. There are one shorter (2.64 Å) and two longer (2.68 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to four Y, three Pt, and three Ga atoms. There are two shorter (2.67 Å) and one longer (2.68 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to four Y, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–2.71 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.56 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.51 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pt, and four Ga atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to four Y, one Pt, and four Ga atoms. In the ninth Ga site, Ga is bonded to four equivalent Y, four equivalent Pt, and four Ga atoms to form distorted GaY4Ga4Pt4 cuboctahedra that share edges with two equivalent YGa12 cuboctahedra and faces with two equivalent GaY4Ga4Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSi3Pt5 by Materials Project

SmPt5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sm2+ is bonded in a 6-coordinate geometry to six Pt+1.20- atoms. There are a spread of Sm–Pt bond distances ranging from 3.10–3.19 Å. There are five inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded in a 4-coordinate geometry to two equivalent Sm2+ and four Si+1.33+ atoms. There are a spread of Pt–Si bond distances ranging from 2.39–2.58 Å. In the second Pt+1.20- site, Pt+1.20- is bonded in a 2-coordinate geometry to two equivalent Sm2+ and four Si+1.33+ atoms. There are a spread of Pt–Si bond distances ranging from 2.39–2.65 Å. In the third Pt+1.20- site, Pt+1.20- is bonded in a 6-coordinate geometry to two equivalent Sm2+ and four Si+1.33+ atoms. There are two shorter (2.44 Å) and two longer (2.65 Å) Pt–Si bond lengths. In the fourth Pt+1.20- site, Pt+1.20- is bonded in a 3-coordinate geometry to five Si+1.33+ atoms. There are a spread of Pt–Si bond distances ranging from 2.46–2.73 Å. In the fifth Pt+1.20- site, Pt+1.20- is bonded in a trigonal non-coplanar geometry to three equivalent Si+1.33+ atoms. There are one shorter (2.41 Å) and two longer (2.50 Å) Pt–Si bond lengths. There are three inequivalent Si+1.33+ sites. In the first Si+1.33+ site, Si+1.33+ is bonded in a 6-coordinate geometry to six Pt+1.20- atoms. In the second Si+1.33+ site, Si+1.33+ is bonded in a 7-coordinate geometry to seven Pt+1.20- atoms. In the third Si+1.33+ site, Si+1.33+ is bonded in a 7-coordinate geometry to seven Pt+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(InPt)2 by Materials Project

CePt2In2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to five Pt and nine In atoms. There are a spread of Ce–Pt bond distances ranging from 2.92–3.23 Å. There are a spread of Ce–In bond distances ranging from 3.33–3.57 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.95–3.22 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to two equivalent Ce and six In atoms. There are four shorter (2.82 Å) and two longer (2.95 Å) Pt–In bond lengths. In the second Pt site, Pt is bonded in a 10-coordinate geometry to three Ce and five In atoms. There are a spread of Pt–In bond distances ranging from 2.87–2.96 Å. In the third Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five In atoms. There are a spread of Pt–In bond distances ranging from 2.71–2.83 Å. In the fourth Pt site, Pt is bonded in a 10-coordinate geometry to three equivalent Ce and three equivalent In atoms. There are two shorter (2.81 Å) and one longer (2.84 Å) Pt–In bond lengths. There are four inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Ce and four Pt atoms. In the second In site, In is bonded in a 4-coordinate geometry to three equivalent Ce and four Pt atoms. In the third In site, In is bonded in a 5-coordinate geometry to three equivalent Ce and five Pt atoms. In the fourth In site, In is bonded in a 6-coordinate geometry to one Ce and six Pt atoms.

36 MATERIALS SCIENCE↗