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DOE OSTI2020

Materials Data on Ho12InPt7 by Materials Project

Ho12Pt7In crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 6-coordinate geometry to five Pt and one In atom. There are a spread of Ho–Pt bond distances ranging from 2.90–3.23 Å. The Ho–In bond length is 3.30 Å. In the second Ho site, Ho is bonded in a 3-coordinate geometry to five Pt atoms. There are a spread of Ho–Pt bond distances ranging from 2.78–3.58 Å. In the third Ho site, Ho is bonded to four Pt atoms to form distorted edge-sharing HoPt4 trigonal pyramids. There are two shorter (2.85 Å) and two longer (2.93 Å) Ho–Pt bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to eight Ho atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to nine Ho atoms. In the third Pt site, Pt is bonded in a 8-coordinate geometry to eight equivalent Ho atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtCl3 by Materials Project

PtCl3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded to six Cl atoms to form PtCl6 octahedra that share a cornercorner with one PtCl5 square pyramid and edges with two equivalent PtCl6 octahedra. There are a spread of Pt–Cl bond distances ranging from 2.31–2.46 Å. In the second Pt site, Pt is bonded to five Cl atoms to form PtCl5 square pyramids that share a cornercorner with one PtCl6 octahedra and corners with four equivalent PtCl5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.33 Å) and one longer (2.95 Å) Pt–Cl bond lengths. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in an L-shaped geometry to two equivalent Pt atoms. In the second Cl site, Cl is bonded in a linear geometry to two Pt atoms. In the third Cl site, Cl is bonded in a single-bond geometry to one Pt atom. In the fourth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Pt atoms. In the fifth Cl site, Cl is bonded in an L-shaped geometry to two equivalent Pt atoms. In the sixth Cl site, Cl is bonded in a water-like geometry to two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CePt5 by Materials Project

CePt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.60- atoms. There are six shorter (3.11 Å) and twelve longer (3.49 Å) Ce–Pt bond lengths. There are two inequivalent Pt+0.60- sites. In the first Pt+0.60- site, Pt+0.60- is bonded in a 3-coordinate geometry to three equivalent Ce3+ and six equivalent Pt+0.60- atoms. All Pt–Pt bond lengths are 2.72 Å. In the second Pt+0.60- site, Pt+0.60- is bonded to four equivalent Ce3+ and eight Pt+0.60- atoms to form a mixture of face, edge, and corner-sharing PtCe4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.69 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeIn7Pt2 by Materials Project

CePt2In7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ce is bonded to twelve In atoms to form a mixture of face and corner-sharing CeIn12 cuboctahedra. There are a spread of Ce–In bond distances ranging from 3.24–3.41 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a body-centered cubic geometry to eight In atoms. There are a spread of Pt–In bond distances ranging from 2.80–2.86 Å. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight In atoms. There are a spread of Pt–In bond distances ranging from 2.80–2.87 Å. There are seven inequivalent In sites. In the first In site, In is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Pt atoms. In the second In site, In is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Pt atoms. In the third In site, In is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Pt atoms. In the fourth In site, In is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ce atoms. In the fifth In site, In is bonded to four Pt atoms to form a mixture of edge and corner-sharing InPt4 tetrahedra. In the sixth In site, In is bonded in a 2-coordinate geometry to two equivalent Ce and two equivalent Pt atoms. In the seventh In site, In is bonded to four Pt atoms to form a mixture of edge and corner-sharing InPt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce12InPt7 by Materials Project

Ce12Pt7In crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to five Pt and one In atom. There are a spread of Ce–Pt bond distances ranging from 2.93–3.33 Å. The Ce–In bond length is 3.35 Å. In the second Ce site, Ce is bonded in a distorted linear geometry to five Pt atoms. There are a spread of Ce–Pt bond distances ranging from 2.76–3.65 Å. In the third Ce site, Ce is bonded in a 4-coordinate geometry to four Pt atoms. There are two shorter (2.99 Å) and two longer (3.03 Å) Ce–Pt bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 1-coordinate geometry to eight Ce atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to nine Ce atoms. In the third Pt site, Pt is bonded in a 8-coordinate geometry to eight equivalent Ce atoms. In is bonded in a body-centered cubic geometry to eight equivalent Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuPt5 by Materials Project

PuPt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pu6+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+1.20- atoms. There are six shorter (3.08 Å) and twelve longer (3.48 Å) Pu–Pt bond lengths. There are two inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded to four equivalent Pu6+ and eight Pt+1.20- atoms to form a mixture of corner, edge, and face-sharing PtPu4Pt8 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.71 Å) Pt–Pt bond lengths. In the second Pt+1.20- site, Pt+1.20- is bonded in a 12-coordinate geometry to three equivalent Pu6+ and nine Pt+1.20- atoms. All Pt–Pt bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPt5 by Materials Project

BaPt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to eighteen Pt+0.40- atoms. There are six shorter (3.25 Å) and twelve longer (3.56 Å) Ba–Pt bond lengths. There are two inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to three equivalent Ba2+ and six equivalent Pt+0.40- atoms. All Pt–Pt bond lengths are 2.72 Å. In the second Pt+0.40- site, Pt+0.40- is bonded to four equivalent Ba2+ and eight Pt+0.40- atoms to form a mixture of edge, corner, and face-sharing PtBa4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgPt5 by Materials Project

MgPt5 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one MgPt5 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded in a distorted q6 geometry to ten Pt+0.40- atoms. There are a spread of Mg–Pt bond distances ranging from 2.73–2.84 Å. There are five inequivalent Pt+0.40- sites. In the first Pt+0.40- site, Pt+0.40- is bonded to two equivalent Mg2+ atoms to form distorted PtMg2 cuboctahedra that share corners with six PtMg2 cuboctahedra and an edgeedge with one PtMg3 cuboctahedra. In the second Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to two equivalent Mg2+ atoms. In the third Pt+0.40- site, Pt+0.40- is bonded in a distorted single-bond geometry to one Mg2+ atom. In the fourth Pt+0.40- site, Pt+0.40- is bonded in a 12-coordinate geometry to two equivalent Mg2+ atoms. In the fifth Pt+0.40- site, Pt+0.40- is bonded to three equivalent Mg2+ atoms to form a mixture of distorted edge and corner-sharing PtMg3 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErPt5 by Materials Project

ErPt5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er3+ is bonded in a distorted hexagonal planar geometry to eighteen Pt+0.60- atoms. There are six shorter (3.08 Å) and twelve longer (3.48 Å) Er–Pt bond lengths. There are two inequivalent Pt+0.60- sites. In the first Pt+0.60- site, Pt+0.60- is bonded to four equivalent Er3+ and eight Pt+0.60- atoms to form a mixture of face, edge, and corner-sharing PtEr4Pt8 cuboctahedra. There are four shorter (2.67 Å) and four longer (2.72 Å) Pt–Pt bond lengths. In the second Pt+0.60- site, Pt+0.60- is bonded in a 12-coordinate geometry to three equivalent Er3+ and nine Pt+0.60- atoms. All Pt–Pt bond lengths are 3.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PaPt5 by Materials Project

PaPt5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pa3+ is bonded in a 12-coordinate geometry to sixteen Pt+0.60- atoms. There are twelve shorter (3.12 Å) and four longer (3.26 Å) Pa–Pt bond lengths. There are two inequivalent Pt+0.60- sites. In the first Pt+0.60- site, Pt+0.60- is bonded to four equivalent Pa3+ and twelve equivalent Pt+0.60- atoms to form distorted PtPa4Pt12 tetrahedra that share corners with twelve equivalent PtPa3Pt9 cuboctahedra, faces with twenty-eight equivalent PtPa3Pt9 cuboctahedra, and faces with twelve equivalent PtPa4Pt12 tetrahedra. All Pt–Pt bond lengths are 3.12 Å. In the second Pt+0.60- site, Pt+0.60- is bonded to three equivalent Pa3+ and nine Pt+0.60- atoms to form distorted PtPa3Pt9 cuboctahedra that share corners with eighteen equivalent PtPa3Pt9 cuboctahedra, corners with three equivalent PtPa4Pt12 tetrahedra, edges with six equivalent PtPa3Pt9 cuboctahedra, faces with eighteen equivalent PtPa3Pt9 cuboctahedra, and faces with seven equivalent PtPa4Pt12 tetrahedra. There are three shorter (2.65 Å) and three longer (2.67 Å) Pt–Pt bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ge13Pt4 by Materials Project

Y3Pt4Ge13 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Y is bonded in a 8-coordinate geometry to four Pt and twelve Ge atoms. There are a spread of Y–Pt bond distances ranging from 3.20–3.26 Å. There are a spread of Y–Ge bond distances ranging from 3.06–3.54 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Y and six Ge atoms. There are three shorter (2.57 Å) and three longer (2.58 Å) Pt–Ge bond lengths. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Y and six Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.54–2.61 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two equivalent Pt, and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.76–3.00 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two equivalent Pt, and two Ge atoms. There are one shorter (2.58 Å) and one longer (2.68 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 3-coordinate geometry to six Ge atoms. All Ge–Ge bond lengths are 2.85 Å. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two Pt, and two Ge atoms. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Y, two Pt, and three Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrPt4 by Materials Project

CrPt4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cr2+ is bonded in a distorted hexagonal planar geometry to six equivalent Pt+0.50- atoms. All Cr–Pt bond lengths are 2.61 Å. There are two inequivalent Pt+0.50- sites. In the first Pt+0.50- site, Pt+0.50- is bonded in a 12-coordinate geometry to three equivalent Cr2+ and three equivalent Pt+0.50- atoms. All Pt–Pt bond lengths are 2.88 Å. In the second Pt+0.50- site, Pt+0.50- is bonded to twelve Pt+0.50- atoms to form a mixture of corner, edge, and face-sharing PtPt12 cuboctahedra. There are six shorter (2.77 Å) and three longer (2.86 Å) Pt–Pt bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UInPt by Materials Project

UPtIn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Pt and six In atoms. There are four shorter (3.04 Å) and one longer (3.11 Å) U–Pt bond lengths. There are two shorter (3.23 Å) and four longer (3.41 Å) U–In bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Pt and six In atoms. There are a spread of U–Pt bond distances ranging from 3.04–3.08 Å. There are a spread of U–In bond distances ranging from 3.23–3.41 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six U and three In atoms. There are one shorter (2.82 Å) and two longer (2.83 Å) Pt–In bond lengths. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three U and six In atoms. There are two shorter (2.78 Å) and four longer (2.79 Å) Pt–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to six U and four Pt atoms. In the second In site, In is bonded in a 4-coordinate geometry to six U and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd12InPt7 by Materials Project

Nd12Pt7In crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to five Pt and one In atom. There are a spread of Nd–Pt bond distances ranging from 2.97–3.41 Å. The Nd–In bond length is 3.38 Å. In the second Nd site, Nd is bonded in a 2-coordinate geometry to five Pt atoms. There are a spread of Nd–Pt bond distances ranging from 2.86–3.72 Å. In the third Nd site, Nd is bonded in a 4-coordinate geometry to four Pt atoms. There are two shorter (2.92 Å) and two longer (3.14 Å) Nd–Pt bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to eight equivalent 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 10-coordinate geometry to eight Nd atoms. In is bonded in a body-centered cubic geometry to eight equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UAlPt by Materials Project

UPtAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Pt atoms. There are four shorter (2.95 Å) and one longer (2.96 Å) U–Pt bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Pt atoms. There are a spread of U–Pt bond distances ranging from 2.94–2.97 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six U and three Al atoms. All Pt–Al bond lengths are 2.72 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three U and six Al atoms. There are four shorter (2.66 Å) and two longer (2.67 Å) Pt–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing AlPt4 tetrahedra. In the second Al site, Al is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing AlPt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPt2 by Materials Project

CaPt2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a 12-coordinate geometry to twelve Pt atoms. There are a spread of Ca–Pt bond distances ranging from 3.19–3.22 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to six equivalent Ca and six equivalent Pt atoms to form a mixture of corner, edge, and face-sharing PtCa6Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.75 Å. In the second Pt site, Pt is bonded to six equivalent Ca and six Pt atoms to form a mixture of corner, edge, and face-sharing PtCa6Pt6 cuboctahedra. There are two shorter (2.69 Å) and two longer (2.77 Å) Pt–Pt bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UGaPt by Materials Project

UPtGa crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded in a 5-coordinate geometry to five Pt and six Ga atoms. There are four shorter (2.94 Å) and one longer (2.98 Å) U–Pt bond lengths. There are two shorter (3.13 Å) and four longer (3.30 Å) U–Ga bond lengths. In the second U site, U is bonded in a 5-coordinate geometry to five Pt and six Ga atoms. There are four shorter (2.94 Å) and one longer (2.97 Å) U–Pt bond lengths. There are two shorter (3.13 Å) and four longer (3.31 Å) U–Ga bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six U and three Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.71–2.73 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three U and six Ga atoms. All Pt–Ga bond lengths are 2.67 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six U and four Pt atoms. In the second Ga site, Ga is bonded in a 12-coordinate geometry to six U and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(AlPt)4 by Materials Project

Ba3(PtAl)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to six Pt and four Al atoms. There are a spread of Ba–Pt bond distances ranging from 3.41–3.59 Å. There are two shorter (3.51 Å) and two longer (3.60 Å) Ba–Al bond lengths. In the second Ba site, Ba is bonded in a 10-coordinate geometry to six Pt and four Al atoms. There are a spread of Ba–Pt bond distances ranging from 3.34–3.72 Å. All Ba–Al bond lengths are 3.42 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to five Ba and four Al atoms. There are a spread of Pt–Al bond distances ranging from 2.51–2.61 Å. In the second Pt site, Pt is bonded in a 7-coordinate geometry to four Ba and four Al atoms. There are a spread of Pt–Al bond distances ranging from 2.54–2.56 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to three Ba and four Pt atoms to form a mixture of distorted face, edge, and corner-sharing AlBa3Pt4 tetrahedra. In the second Al site, Al is bonded to three Ba and four Pt atoms to form a mixture of distorted face, edge, and corner-sharing AlBa3Pt4 tetrahedra.

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