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DOE OSTI2020

Materials Data on Ga3Pt2 by Materials Project

Ga3Pt2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pt is bonded in a body-centered cubic geometry to eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.55–2.78 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to six equivalent Pt atoms. In the second Ga site, Ga is bonded in a 5-coordinate geometry to five equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge2Pt3 by Materials Project

Ge2Pt3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five Ge3+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.57–2.69 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five Ge3+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.59–2.67 Å. In the third Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five Ge3+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.57–2.65 Å. In the fourth Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five Ge3+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.58–2.71 Å. There are three inequivalent Ge3+ sites. In the first Ge3+ site, Ge3+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the second Ge3+ site, Ge3+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the third Ge3+ site, Ge3+ is bonded in a body-centered cubic geometry to eight Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In7Pt3 by Materials Project

Pt3In7 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pt is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (2.82 Å) and four longer (2.83 Å) Pt–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 8-coordinate geometry to four equivalent Pt atoms. In the second In site, In is bonded in a 3-coordinate geometry to three equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaP3Pt2 by Materials Project

BaPt2P3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to one Pt2- atom. The Ba–Pt bond length is 3.39 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted square co-planar geometry to four P+0.67+ atoms. There are two shorter (2.34 Å) and two longer (2.38 Å) Pt–P bond lengths. In the second Pt2- site, Pt2- is bonded in a distorted octahedral geometry to two equivalent Ba2+ and four P+0.67+ atoms. There are two shorter (2.37 Å) and two longer (2.46 Å) Pt–P bond lengths. In the third Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four P+0.67+ atoms. There are a spread of Pt–P bond distances ranging from 2.33–2.35 Å. There are three inequivalent P+0.67+ sites. In the first P+0.67+ site, P+0.67+ is bonded in a trigonal planar geometry to three Pt2- atoms. In the second P+0.67+ site, P+0.67+ is bonded in a bent 120 degrees geometry to two Pt2- atoms. In the third P+0.67+ site, P+0.67+ is bonded in a trigonal planar geometry to three Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3B4Pt9 by Materials Project

Pt9Ga3B4 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 5-coordinate geometry to three equivalent Ga2+ and two B3+ atoms. There are a spread of Pt–Ga bond distances ranging from 2.54–2.78 Å. There are one shorter (2.17 Å) and one longer (2.22 Å) Pt–B bond lengths. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to one Ga2+ and four equivalent B3+ atoms. The Pt–Ga bond length is 2.52 Å. There are two shorter (2.25 Å) and two longer (2.32 Å) Pt–B bond lengths. Ga2+ is bonded in a 9-coordinate geometry to seven Pt2- atoms. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to six Pt2- atoms to form a mixture of distorted edge and corner-sharing BPt6 pentagonal pyramids. In the second B3+ site, B3+ is bonded to six equivalent Pt2- atoms to form distorted corner-sharing BPt6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5(Si8Pt5)2 by Materials Project

Mg5(Pt5Si8)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Pt1- atoms. There are three shorter (2.81 Å) and three longer (2.96 Å) Mg–Pt bond lengths. In the second Mg2+ site, Mg2+ is bonded in a tetrahedral geometry to four equivalent Pt1- atoms. All Mg–Pt bond lengths are 2.79 Å. There are two inequivalent Pt1- sites. In the first Pt1- site, Pt1- is bonded in a 7-coordinate geometry to four Mg2+ and three equivalent Si atoms. All Pt–Si bond lengths are 2.40 Å. In the second Pt1- site, Pt1- is bonded in a 8-coordinate geometry to two equivalent Mg2+ and six Si atoms. There are two shorter (2.41 Å) and four longer (2.63 Å) Pt–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three Pt1- and three equivalent Si atoms. There are one shorter (2.38 Å) and two longer (2.50 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a distorted trigonal planar geometry to three equivalent Pt1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Pt2O7 by Materials Project

Ba3Pt2O7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.22 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.03 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.92 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.07 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. There are four inequivalent Pt4+ sites. In the first Pt4+ site, Pt4+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.01–2.17 Å. In the second Pt4+ site, Pt4+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Pt–O bond distances ranging from 1.95–2.02 Å. In the third Pt4+ site, Pt4+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Pt–O bond distances ranging from 2.02–2.06 Å. In the fourth Pt4+ site, Pt4+ is bonded to six O2- atoms to form face-sharing PtO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.00–2.18 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+ and two Pt4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt4+ atoms. In the eighth O2- site, O2- is bonded to four Ba2+ and one Pt4+ atom to form distorted OBa4Pt trigonal bipyramids that share corners with three OBa4Pt2 octahedra, corners with two equivalent OBa4Pt trigonal bipyramids, and a faceface with one OBa4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 2–36°. In the ninth O2- site, O2- is bonded to four Ba2+ and two Pt4+ atoms to form distorted OBa4Pt2 octahedra that share a cornercorner with one OBa4Pt trigonal bipyramid and a faceface with one OBa4Pt2 octahedra. In the tenth O2- site, O2- is bonded to four Ba2+ and two Pt4+ atoms to form distorted OBa4Pt2 octahedra that share corners with two equivalent OBa4Pt2 octahedra, corners with two equivalent OBa4Pt trigonal bipyramids, a faceface with one OBa4Pt2 octahedra, and a faceface with one OBa4Pt trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Pt4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Pt3 by Materials Project

Pt3In2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 5-coordinate geometry to six Pt2- and five In3+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.82–2.98 Å. There are a spread of Pt–In bond distances ranging from 2.77–2.96 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to six equivalent Pt2- and five In3+ atoms. There are a spread of Pt–In bond distances ranging from 2.77–2.96 Å. There are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second In3+ site, In3+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the third In3+ site, In3+ is bonded in a distorted q6 geometry to nine Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Pt2(SO4)5 by Materials Project

K4Pt2(SO4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to eleven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.42 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.88–3.38 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.95 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.92 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.66–3.41 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.34 Å. In the seventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.06 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.71–3.50 Å. There are four inequivalent Pt3+ sites. In the first Pt3+ site, Pt3+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with five SO4 tetrahedra. There are four shorter (2.05 Å) and one longer (2.17 Å) Pt–O bond lengths. In the second Pt3+ site, Pt3+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.04–2.17 Å. In the third Pt3+ site, Pt3+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.04–2.19 Å. In the fourth Pt3+ site, Pt3+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.04–2.19 Å. There are ten inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There is two shorter (1.45 Å) and two longer (1.55 Å) S–O bond length. In the fifth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the sixth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. In the seventh S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the eighth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.57 Å. In the ninth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the tenth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt3+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two K1+, one Pt3+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Pt3+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two K1+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt3+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pt3+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt3+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pt3+, and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pt3+, and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Pt3+, and one S6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Pt3+, and one S6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt3+ and one S6+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Pt3+, and one S6+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Pt3+, and one S6+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pt3+, and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt3+ and one S6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pt3+, and one S6+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two K1+, one Pt3+, and one S6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Pt3+, and one S6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the thirty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Pt3+, and one S6+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt3+, and one S6+ atom. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr4Pt4PbO11 by Materials Project

Sr4PbPt4O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with two equivalent SrO7 hexagonal pyramids, corners with two equivalent PtO5 square pyramids, edges with two equivalent SrO7 hexagonal pyramids, an edgeedge with one PtO5 square pyramid, and a faceface with one SrO7 hexagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.56–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.05 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.97 Å. In the fourth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with two equivalent SrO7 hexagonal pyramids, edges with two equivalent SrO7 hexagonal pyramids, an edgeedge with one PtO5 square pyramid, and a faceface with one SrO7 hexagonal pyramid. There are a spread of Sr–O bond distances ranging from 2.55–2.65 Å. There are four inequivalent Pt3+ sites. In the first Pt3+ site, Pt3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pt–O bond distances ranging from 2.04–2.06 Å. In the second Pt3+ site, Pt3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.05 Å) and two longer (2.06 Å) Pt–O bond lengths. In the third Pt3+ site, Pt3+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with two equivalent PtO5 square pyramids and an edgeedge with one SrO7 hexagonal pyramid. There are one shorter (2.02 Å) and four longer (2.05 Å) Pt–O bond lengths. In the fourth Pt3+ site, Pt3+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with two equivalent SrO7 hexagonal pyramids, corners with two equivalent PtO5 square pyramids, and an edgeedge with one SrO7 hexagonal pyramid. There are a spread of Pt–O bond distances ranging from 2.02–2.07 Å. Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.26 Å) and one longer (2.28 Å) Pb–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Pt3+ atoms. In the second O2- site, O2- is bonded to four Sr2+ and one Pb2+ atom to form a mixture of corner and edge-sharing OSr4Pb square pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Pt3+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded to three Sr2+ and two Pt3+ atoms to form distorted OSr3Pt2 trigonal bipyramids that share a cornercorner with one OSr4Pb square pyramid, corners with two equivalent OSr3Pt2 trigonal bipyramids, an edgeedge with one OSr4Pb square pyramid, edges with two OSr3Pt2 trigonal bipyramids, and a faceface with one OSr3Pt2 trigonal bipyramid. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Pt3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Pt3+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Pt3+ atoms. In the eighth O2- site, O2- is bonded to three Sr2+ and two Pt3+ atoms to form distorted OSr3Pt2 trigonal bipyramids that share a cornercorner with one OSr4Pb square pyramid, corners with two equivalent OSr3Pt2 trigonal bipyramids, an edgeedge with one OSr4Pb square pyramid, edges with two OSr3Pt2 trigonal bipyramids, and a faceface with one OSr3Pt2 trigonal bipyramid. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Pt3+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Pt3+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Pt3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaPt2S3 by Materials Project

BaPt2S3 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.10–3.60 Å. In the second Ba2+ site, Ba2+ is bonded to seven S2- atoms to form a mixture of distorted edge and corner-sharing BaS7 pentagonal bipyramids. There are a spread of Ba–S bond distances ranging from 3.19–3.46 Å. There are four inequivalent Pt2+ sites. In the first Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Pt–S bond distances ranging from 2.34–2.39 Å. In the second Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are three shorter (2.35 Å) and one longer (2.39 Å) Pt–S bond lengths. In the third Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. All Pt–S bond lengths are 2.35 Å. In the fourth Pt2+ site, Pt2+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.34 Å) and two longer (2.37 Å) Pt–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Ba2+ and three Pt2+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Pt2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ba2+ and three Pt2+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Ba2+ and three Pt2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4PtC4(O2F11)2 by Materials Project

Pt(CO)4(Sb2F11)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Pt(CO)4 clusters and eight Sb2F11 clusters. In each Pt(CO)4 cluster, Pt2+ is bonded in a rectangular see-saw-like geometry to four C4+ atoms. There is three shorter (1.98 Å) and one longer (1.99 Å) Pt–C bond length. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a single-bond geometry to one Pt2+ and one O2- atom. The C–O bond length is 1.13 Å. In the second C4+ site, C4+ is bonded in a single-bond geometry to one Pt2+ and one O2- atom. The C–O bond length is 1.13 Å. In the third C4+ site, C4+ is bonded in a single-bond geometry to one Pt2+ and one O2- atom. The C–O bond length is 1.13 Å. In the fourth C4+ site, C4+ is bonded in a single-bond geometry to one Pt2+ and one O2- atom. The C–O bond length is 1.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In each Sb2F11 cluster, there are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sb–F bond distances ranging from 1.89–2.10 Å. In the second Sb3+ site, Sb3+ is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 28°. There are a spread of Sb–F bond distances ranging from 1.88–2.06 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi3Pt3O11 by Materials Project

Pt3Bi3O11 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. Pt+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Pt–O bond distances ranging from 2.02–2.04 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.77 Å. In the second Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.43 Å) and six longer (2.48 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to two equivalent Pt+4.33+ and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pt+4.33+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtC2(ClO)2 by Materials Project

Pt(CO)2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Pt(CO)2Cl2 clusters. Pt2- is bonded in a rectangular see-saw-like geometry to two C4+ and two Cl1- atoms. Both Pt–C bond lengths are 1.90 Å. There are one shorter (2.32 Å) and one longer (2.34 Å) Pt–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.14 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one Pt2- and one O2- atom. The C–O bond length is 1.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Pt2- atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Pt2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrCoPt2 by Materials Project

CrCoPt2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Cr2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Pt2- atoms. All Cr–Pt bond lengths are 2.68 Å. Co2+ is bonded in a distorted body-centered cubic geometry to eight equivalent Pt2- atoms. All Co–Pt bond lengths are 2.68 Å. Pt2- is bonded to four equivalent Cr2+, four equivalent Co2+, and four equivalent Pt2- atoms to form a mixture of distorted edge, corner, and face-sharing PtCr4Co4Pt4 cuboctahedra. All Pt–Pt bond lengths are 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSbPt by Materials Project

FePtSb is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three equivalent Pt2- and one Sb1- atom to form distorted FeSbPt3 tetrahedra that share corners with three equivalent PtFe3Sb3 octahedra, corners with nine SbFePt3 tetrahedra, and corners with six equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 76°. All Fe–Pt bond lengths are 2.43 Å. The Fe–Sb bond length is 2.51 Å. In the second Fe3+ site, Fe3+ is bonded to three Pt2- and one Sb1- atom to form distorted FeSbPt3 trigonal pyramids that share corners with three PtFe3Sb3 octahedra, corners with two equivalent FeSbPt3 tetrahedra, corners with nine SbFePt3 tetrahedra, and corners with four equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 78–80°. There are two shorter (2.48 Å) and one longer (2.49 Å) Fe–Pt bond lengths. The Fe–Sb bond length is 2.66 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three Fe3+ and three Sb1- atoms to form PtFe3Sb3 octahedra that share corners with twelve PtFe3Sb3 octahedra, a cornercorner with one FeSbPt3 tetrahedra, corners with three SbFePt3 tetrahedra, and corners with two equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Pt–Sb bond distances ranging from 2.71–2.76 Å. In the second Pt2- site, Pt2- is bonded to three equivalent Fe3+ and three equivalent Sb1- atoms to form PtFe3Sb3 octahedra that share corners with twelve equivalent PtFe3Sb3 octahedra, corners with three equivalent SbFePt3 tetrahedra, and corners with three equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 61–65°. All Pt–Sb bond lengths are 2.71 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded to one Fe3+ and three Pt2- atoms to form distorted SbFePt3 tetrahedra that share corners with three PtFe3Sb3 octahedra, corners with two equivalent FeSbPt3 tetrahedra, corners with six SbFePt3 tetrahedra, and corners with seven equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. In the second Sb1- site, Sb1- is bonded to one Fe3+ and three equivalent Pt2- atoms to form distorted SbFePt3 tetrahedra that share corners with three equivalent PtFe3Sb3 octahedra, corners with three equivalent FeSbPt3 tetrahedra, corners with six equivalent SbFePt3 tetrahedra, and corners with six equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 79°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2Al6Si4Pt by Materials Project

Gd2PtAl6Si4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Gd is bonded to six Si atoms to form GdSi6 octahedra that share corners with twelve AlSi4 tetrahedra, edges with six equivalent GdSi6 octahedra, and edges with six AlSi4 tetrahedra. There are three shorter (2.95 Å) and three longer (2.99 Å) Gd–Si bond lengths. Pt is bonded in a body-centered cubic geometry to eight Al atoms. There are six shorter (2.52 Å) and two longer (2.53 Å) Pt–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Pt and one Si atom to form distorted AlSiPt3 tetrahedra that share corners with three equivalent GdSi6 octahedra, corners with twelve AlSiPt3 tetrahedra, and edges with six AlSiPt3 tetrahedra. The corner-sharing octahedral tilt angles are 55°. The Al–Si bond length is 2.65 Å. In the second Al site, Al is bonded to one Pt and three equivalent Si atoms to form AlSi3Pt tetrahedra that share corners with three equivalent GdSi6 octahedra, corners with ten AlSiPt3 tetrahedra, edges with three equivalent GdSi6 octahedra, and edges with three equivalent AlSiPt3 tetrahedra. The corner-sharing octahedral tilt angles are 15°. All Al–Si bond lengths are 2.56 Å. In the third Al site, Al is bonded to four equivalent Si atoms to form AlSi4 tetrahedra that share corners with six equivalent GdSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent GdSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are three shorter (2.49 Å) and one longer (2.55 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded to three equivalent Gd and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SiGd3Al4 pentagonal bipyramids. In the second Si site, Si is bonded to three equivalent Gd and four Al atoms to form a mixture of distorted edge and corner-sharing SiGd3Al4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSbPt by Materials Project

FePtSb crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three equivalent Pt2- and one Sb1- atom to form distorted FeSbPt3 trigonal pyramids that share corners with three equivalent PtFe3Sb3 octahedra, corners with nine SbFePt3 tetrahedra, and corners with six equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 75°. All Fe–Pt bond lengths are 2.38 Å. The Fe–Sb bond length is 2.48 Å. In the second Fe3+ site, Fe3+ is bonded to three Pt2- and one Sb1- atom to form distorted FeSbPt3 trigonal pyramids that share corners with three PtFe3Sb3 octahedra, corners with nine SbFePt3 tetrahedra, and corners with six FeSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 75°. There are one shorter (2.38 Å) and two longer (2.39 Å) Fe–Pt bond lengths. The Fe–Sb bond length is 2.49 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three Fe3+ and three Sb1- atoms to form distorted PtFe3Sb3 octahedra that share corners with twelve PtFe3Sb3 octahedra, corners with three SbFePt3 tetrahedra, and corners with three FeSbPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 61–67°. There are one shorter (2.77 Å) and two longer (2.78 Å) Pt–Sb bond lengths. In the second Pt2- site, Pt2- is bonded to three equivalent Fe3+ and three equivalent Sb1- atoms to form distorted PtFe3Sb3 octahedra that share corners with twelve equivalent PtFe3Sb3 octahedra, corners with three equivalent SbFePt3 tetrahedra, and corners with three equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 61–67°. All Pt–Sb bond lengths are 2.77 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded to one Fe3+ and three Pt2- atoms to form distorted SbFePt3 tetrahedra that share corners with three PtFe3Sb3 octahedra, corners with six SbFePt3 tetrahedra, and corners with nine FeSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 82°. In the second Sb1- site, Sb1- is bonded to one Fe3+ and three equivalent Pt2- atoms to form distorted SbFePt3 tetrahedra that share corners with three equivalent PtFe3Sb3 octahedra, corners with six equivalent SbFePt3 tetrahedra, and corners with nine FeSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°.

36 MATERIALS SCIENCE↗

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