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DOE OSTI2020

Materials Data on Pu2SnPt2 by Materials Project

Pu2Pt2Sn crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Pu is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent Sn atoms. There are two shorter (2.82 Å) and four longer (2.97 Å) Pu–Pt bond lengths. All Pu–Sn bond lengths are 3.39 Å. Pt is bonded in a 6-coordinate geometry to six equivalent Pu, one Pt, and two equivalent Sn atoms. The Pt–Pt bond length is 2.86 Å. Both Pt–Sn bond lengths are 3.01 Å. Sn is bonded to eight equivalent Pu and four equivalent Pt atoms to form a mixture of face and corner-sharing SnPu8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2InPt2 by Materials Project

Ce2Pt2In crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to six equivalent Pt and four equivalent In atoms. There are two shorter (2.88 Å) and four longer (3.06 Å) Ce–Pt bond lengths. All Ce–In bond lengths are 3.46 Å. Pt is bonded in a 9-coordinate geometry to six equivalent Ce, one Pt, and two equivalent In atoms. The Pt–Pt bond length is 2.91 Å. Both Pt–In bond lengths are 3.08 Å. In is bonded to eight equivalent Ce and four equivalent Pt atoms to form a mixture of corner and face-sharing InCe8Pt4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2InPt2 by Materials Project

Sr2Pt2In crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 6-coordinate geometry to six equivalent Pt atoms. There are a spread of Sr–Pt bond distances ranging from 3.24–3.28 Å. Pt is bonded in a 9-coordinate geometry to six equivalent Sr, one Pt, and two equivalent In atoms. The Pt–Pt bond length is 2.70 Å. There are one shorter (2.79 Å) and one longer (2.81 Å) Pt–In bond lengths. In is bonded in a 12-coordinate geometry to four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiPt3 by Materials Project

Pt3Si is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a distorted T-shaped geometry to three equivalent Si4- atoms. There are a spread of Pt–Si bond distances ranging from 2.41–2.64 Å. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Pt–Si bond lengths. Si4- is bonded in a 8-coordinate geometry to eight Pt+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2InPt2 by Materials Project

Ca2Pt2In crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to six equivalent Pt and four equivalent In atoms. There are a spread of Ca–Pt bond distances ranging from 3.05–3.23 Å. There are a spread of Ca–In bond distances ranging from 3.41–3.46 Å. Pt is bonded in a 9-coordinate geometry to six equivalent Ca, one Pt, and two equivalent In atoms. The Pt–Pt bond length is 2.65 Å. There are one shorter (2.74 Å) and one longer (2.76 Å) Pt–In bond lengths. In is bonded in a 12-coordinate geometry to eight equivalent Ca and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3(PtO2)2 by Materials Project

K3(PtO2)2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to six equivalent O atoms. There are a spread of K–O bond distances ranging from 2.86–2.91 Å. In the second K site, K is bonded in a 4-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.69 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Pt–O bond lengths are 2.02 Å. In the second Pt site, Pt is bonded in a distorted square co-planar geometry to four equivalent O atoms. All Pt–O bond lengths are 2.04 Å. O is bonded to four K and two Pt atoms to form a mixture of distorted face, edge, and corner-sharing OK4Pt2 octahedra. The corner-sharing octahedra tilt angles range from 0–70°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl2Pt3 by Materials Project

Pt3Tl2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt+0.67- is bonded in a 5-coordinate geometry to six equivalent Pt+0.67- and five Tl1+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.85–2.98 Å. There are a spread of Pt–Tl bond distances ranging from 2.84–3.02 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Pt+0.67- atoms. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Pt+0.67- atoms. In the third Tl1+ site, Tl1+ is bonded in a distorted q6 geometry to nine equivalent Pt+0.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(GaPt)2 by Materials Project

Ca3(PtGa)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to four equivalent Pt and five Ga atoms. There are a spread of Ca–Pt bond distances ranging from 3.02–3.13 Å. There are a spread of Ca–Ga bond distances ranging from 3.11–3.51 Å. In the second Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Pt and three equivalent Ga atoms. All Ca–Pt bond lengths are 3.15 Å. There are two shorter (3.07 Å) and one longer (3.21 Å) Ca–Ga bond lengths. Pt is bonded in a 9-coordinate geometry to six Ca and three Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.56–2.65 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 12-coordinate geometry to six equivalent Ca and four equivalent Pt atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2P2Pt by Materials Project

PtSi2P2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three Si4- and three P5+ atoms to form PtSi3P3 octahedra that share corners with three PtSi3P3 octahedra, corners with six SiSiP2Pt tetrahedra, and edges with two PtSi3P3 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Pt–Si bond distances ranging from 2.42–2.49 Å. There are two shorter (2.40 Å) and one longer (2.44 Å) Pt–P bond lengths. In the second Pt2- site, Pt2- is bonded to three Si4- and three P5+ atoms to form PtSi3P3 octahedra that share corners with three PtSi3P3 octahedra, a cornercorner with one PSi3Pt tetrahedra, corners with five SiSi2PPt tetrahedra, and an edgeedge with one PtSi3P3 octahedra. The corner-sharing octahedra tilt angles range from 58–65°. There are a spread of Pt–Si bond distances ranging from 2.43–2.49 Å. There are a spread of Pt–P bond distances ranging from 2.41–2.50 Å. In the third Pt2- site, Pt2- is bonded to three Si4- and three P5+ atoms to form PtSi3P3 octahedra that share corners with three PtSi3P3 octahedra, a cornercorner with one PSi3Pt tetrahedra, corners with nine SiSiPPt2 tetrahedra, and an edgeedge with one PtSi3P3 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Pt–Si bond distances ranging from 2.41–2.46 Å. There are a spread of Pt–P bond distances ranging from 2.42–2.49 Å. In the fourth Pt2- site, Pt2- is bonded to three Si4- and three P5+ atoms to form PtSi3P3 octahedra that share corners with three PtSi3P3 octahedra, corners with two equivalent PSi3Pt tetrahedra, corners with five SiSiPt3 tetrahedra, and edges with two PtSi3P3 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Pt–Si bond distances ranging from 2.41–2.46 Å. There are one shorter (2.42 Å) and two longer (2.45 Å) Pt–P bond lengths. There are eight inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to three Pt2- and one Si4- atom to form distorted SiSiPt3 tetrahedra that share a cornercorner with one PtSi3P3 octahedra, corners with two equivalent PSi3Pt tetrahedra, and corners with six SiSiPPt2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. The Si–Si bond length is 2.34 Å. In the second Si4- site, Si4- is bonded to two Pt2-, one Si4-, and one P5+ atom to form distorted SiSiPPt2 tetrahedra that share a cornercorner with one PtSi3P3 octahedra, a cornercorner with one PSi3Pt tetrahedra, and corners with eight SiSiPt3 tetrahedra. The corner-sharing octahedral tilt angles are 68°. The Si–Si bond length is 2.32 Å. The Si–P bond length is 2.30 Å. In the third Si4- site, Si4- is bonded to two Pt2- and two Si4- atoms to form distorted SiSi2Pt2 tetrahedra that share a cornercorner with one PtSi3P3 octahedra, corners with five SiSiPt3 tetrahedra, and an edgeedge with one SiSi2Pt2 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are one shorter (2.31 Å) and one longer (2.35 Å) Si–Si bond lengths. In the fourth Si4- site, Si4- is bonded to one Pt2-, one Si4-, and two P5+ atoms to form distorted SiSiP2Pt tetrahedra that share corners with four PtSi3P3 octahedra and corners with four SiSiPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 68–81°. There are one shorter (2.28 Å) and one longer (2.29 Å) Si–P bond lengths. In the fifth Si4- site, Si4- is bonded to two Pt2- and two Si4- atoms to form distorted SiSi2Pt2 tetrahedra that share a cornercorner with one PtSi3P3 octahedra, corners with five SiSiPt3 tetrahedra, and an edgeedge with one SiSi2Pt2 tetrahedra. The corner-sharing octahedral tilt angles are 63°. There are one shorter (2.30 Å) and one longer (2.32 Å) Si–Si bond lengths. In the sixth Si4- site, Si4- is bonded to one Pt2-, two Si4-, and one P5+ atom to form distorted SiSi2PPt tetrahedra that share corners with five PtSi3P3 octahedra, a cornercorner with one PSi3Pt tetrahedra, and corners with four SiSiPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 47–70°. The Si–P bond length is 2.32 Å. In the seventh Si4- site, Si4- is bonded to three Si4- and one P5+ atom to form distorted SiSi3P tetrahedra that share corners with seven PtSi3P3 octahedra, a cornercorner with one PSi3Pt tetrahedra, and corners with two equivalent SiSi2PPt tetrahedra. The corner-sharing octahedra tilt angles range from 53–77°. The Si–P bond length is 2.26 Å. In the eighth Si4- site, Si4- is bonded to one Pt2- and three P5+ atoms to form SiP3Pt tetrahedra that share corners with five PtSi3P3 octahedra and corners with four SiSiPPt2 tetrahedra. The corner-sharing octahedra tilt angles range from 48–69°. There are two shorter (2.28 Å) and one longer (2.29 Å) Si–P bond lengths. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a single-bond geometry to one Si4- atom. In the second P5+ site, P5+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Si4- atom. In the third P5+ site, P5+ is bonded in a distorted bent 120 degrees geometry to one Pt2- and one Si4- atom. In the fourth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three Pt2- atoms. In the fifth P5+ site, P5+ is bonded in a bent 120 degrees geometry to two Pt2- atoms. In the sixth P5+ site, P5+ is bonded in a bent 120 degrees geometry to one Pt2- and one Si4- atom. In the seventh P5+ site, P5+ is bonded to one Pt2- and three Si4- atoms to form PSi3Pt tetrahedra that share corners with four PtSi3P3 octahedra and corners with five SiSiPt3 tetrahedra. The corner-sharing octahedra tilt angles range from 52–72°. In the eighth P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to two Pt2- and one Si4- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPt2Se3 by Materials Project

Pt2TlSe3 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Pt2TlSe3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Pt+1.50+ sites. In the first Pt+1.50+ site, Pt+1.50+ is bonded in an octahedral geometry to six equivalent Se2- atoms. All Pt–Se bond lengths are 2.55 Å. In the second Pt+1.50+ site, Pt+1.50+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pt–Se bond lengths are 2.50 Å. Tl3+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. All Tl–Se bond lengths are 3.43 Å. Se2- is bonded in a 4-coordinate geometry to three Pt+1.50+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Cu(PtO6)2 by Materials Project

Ca7Cu(PtO6)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.74 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.77 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.91 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share faces with two equivalent PtO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.36 Å. Pt+4.50+ is bonded to six O2- atoms to form PtO6 octahedra that share a faceface with one CaO6 pentagonal pyramid. There are a spread of Pt–O bond distances ranging from 2.04–2.07 Å. Cu1+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Pt+4.50+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Pt+4.50+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Pt+4.50+ atom. In the fourth O2- site, O2- is bonded to four Ca2+, one Pt+4.50+, and one Cu1+ atom to form a mixture of distorted corner and face-sharing OCa4CuPt octahedra. The corner-sharing octahedra tilt angles range from 21–63°. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Ca2+ and one Pt+4.50+ atom. In the sixth O2- site, O2- is bonded to five Ca2+ and one Pt+4.50+ atom to form distorted OCa5Pt octahedra that share corners with four OCa4CuPt octahedra, an edgeedge with one OCa5Pt octahedra, and a faceface with one OCa4CuPt octahedra. The corner-sharing octahedra tilt angles range from 8–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7H12Pt4C16(N8O3)2 by Materials Project

K7Pt4C16H12(N8O3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to three N3- and two O2- atoms to form distorted edge-sharing KN3O2 square pyramids. There are a spread of K–N bond distances ranging from 2.85–3.03 Å. There are one shorter (2.85 Å) and one longer (2.94 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.81–3.25 Å. The K–O bond length is 2.79 Å. In the third K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (2.92 Å) and one longer (3.25 Å) K–N bond lengths. There are one shorter (2.70 Å) and one longer (2.86 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (2.92 Å) and one longer (3.26 Å) K–N bond lengths. There are one shorter (2.71 Å) and one longer (2.87 Å) K–O bond lengths. In the fifth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to two N3- and two O2- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) K–N bond lengths. There are one shorter (2.82 Å) and one longer (2.84 Å) K–O bond lengths. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to five N3- and one O2- atom. There are a spread of K–N bond distances ranging from 2.81–3.23 Å. The K–O bond length is 2.76 Å. In the seventh K1+ site, K1+ is bonded to three N3- and two O2- atoms to form distorted edge-sharing KN3O2 square pyramids. There are a spread of K–N bond distances ranging from 2.84–3.04 Å. There are one shorter (2.84 Å) and one longer (2.93 Å) K–O bond lengths. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a square co-planar geometry to two C+3.06+ and two N3- atoms. Both Pt–C bond lengths are 2.01 Å. Both Pt–N bond lengths are 1.99 Å. In the second Pt2- site, Pt2- is bonded in a rectangular see-saw-like geometry to two C+3.06+ and two N3- atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) Pt–C bond lengths. Both Pt–N bond lengths are 1.98 Å. In the third Pt2- site, Pt2- is bonded in a square co-planar geometry to two C+3.06+ and two equivalent N3- atoms. Both Pt–C bond lengths are 2.01 Å. Both Pt–N bond lengths are 1.99 Å. In the fourth Pt2- site, Pt2- is bonded in a rectangular see-saw-like geometry to two C+3.06+ and two N3- atoms. There are one shorter (2.00 Å) and one longer (2.01 Å) Pt–C bond lengths. There is one shorter (1.98 Å) and one longer (1.99 Å) Pt–N bond length. There are fourteen inequivalent C+3.06+ sites. In the first C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the second C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the fourth C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fifth C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the sixth C+3.06+ site, C+3.06+ is bonded in a distorted linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the seventh C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the eighth C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the ninth C+3.06+ site, C+3.06+ is bonded in a distorted linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the tenth C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the eleventh C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the twelfth C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. In the thirteenth C+3.06+ site, C+3.06+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the fourteenth C+3.06+ site, C+3.06+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.17 Å. There are fifteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+3.06+ atom. In the second N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+3.06+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+3.06+ atom. In the sixth N3- site, N3- is bonded in a single-bond geometry to two K1+ and one C+3.06+ atom. In the seventh N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. The N–C bond length is 1.18 Å. In the eighth N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. In the ninth N3- site, N3- is bonded in a distorted linear geometry to one Pt2- and one C+3.06+ atom. In the tenth N3- site, N3- is bonded in a distorted single-bond geometry to two K1+ and one C+3.06+ atom. In the eleventh N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+3.06+ atom. In the twelfth N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. In the thirteenth N3- site, N3- is bonded in a distorted single-bond geometry to three K1+ and one C+3.06+ atom. In the fourteenth N3- site, N3- is bonded in a linear geometry to one Pt2- and one C+3.06+ atom. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+3.06+ atom. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two K1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlTe3Pt2 by Materials Project

Pt2TlTe3 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Pt2TlTe3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Pt+1.50+ sites. In the first Pt+1.50+ site, Pt+1.50+ is bonded in an octahedral geometry to six equivalent Te2- atoms. All Pt–Te bond lengths are 2.72 Å. In the second Pt+1.50+ site, Pt+1.50+ is bonded in a square co-planar geometry to four equivalent Te2- atoms. All Pt–Te bond lengths are 2.67 Å. Tl3+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Tl–Te bond lengths are 3.65 Å. Te2- is bonded in a 4-coordinate geometry to three Pt+1.50+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlPt2S3 by Materials Project

Pt2TlS3 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Pt2TlS3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Pt+1.50+ sites. In the first Pt+1.50+ site, Pt+1.50+ is bonded in an octahedral geometry to six equivalent S2- atoms. All Pt–S bond lengths are 2.42 Å. In the second Pt+1.50+ site, Pt+1.50+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.36 Å. Tl3+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. All Tl–S bond lengths are 3.42 Å. S2- is bonded in a 3-coordinate geometry to three Pt+1.50+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPt3 by Materials Project

Pt3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pt+0.67+ sites. In the first Pt+0.67+ site, Pt+0.67+ is bonded to four equivalent Sb2- atoms to form PtSb4 tetrahedra that share corners with twelve equivalent PtSb6 octahedra, corners with sixteen equivalent PtSb4 tetrahedra, edges with six equivalent PtSb4 tetrahedra, and faces with four equivalent PtSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Pt–Sb bond lengths are 2.82 Å. In the second Pt+0.67+ site, Pt+0.67+ is bonded to six equivalent Sb2- atoms to form PtSb6 octahedra that share corners with six equivalent PtSb6 octahedra, corners with twenty-four equivalent PtSb4 tetrahedra, edges with twelve equivalent PtSb6 octahedra, and faces with eight equivalent PtSb4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–Sb bond lengths are 3.26 Å. Sb2- is bonded in a distorted body-centered cubic geometry to fourteen Pt+0.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPt3 by Materials Project

Pt3Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+0.67+ sites. In the first Pt+0.67+ site, Pt+0.67+ is bonded in a 4-coordinate geometry to four equivalent Sb2- atoms. All Pt–Sb bond lengths are 2.92 Å. In the second Pt+0.67+ site, Pt+0.67+ is bonded in a square co-planar geometry to four equivalent Sb2- atoms. All Pt–Sb bond lengths are 2.86 Å. Sb2- is bonded to twelve Pt+0.67+ atoms to form a mixture of edge, corner, and face-sharing SbPt12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiAlPt by Materials Project

LiPtAl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 11-coordinate geometry to six equivalent Pt and five equivalent Al atoms. All Li–Pt bond lengths are 2.76 Å. There are three shorter (2.41 Å) and two longer (2.71 Å) Li–Al bond lengths. Pt is bonded to six equivalent Li, two equivalent Pt, and six equivalent Al atoms to form a mixture of distorted edge, face, and corner-sharing PtLi6Al6Pt2 cuboctahedra. Both Pt–Pt bond lengths are 2.71 Å. All Pt–Al bond lengths are 2.76 Å. Al is bonded in a 11-coordinate geometry to five equivalent Li and six equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2NiSn2Pt by Materials Project

Ce2PtNiSn2 crystallizes in the orthorhombic Pmc2_1 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 two equivalent Pt, four equivalent Ni, and six Sn atoms. There are one shorter (3.00 Å) and one longer (3.56 Å) Ce–Pt bond lengths. There are two shorter (3.18 Å) and two longer (3.34 Å) Ce–Ni bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.15–3.33 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to four equivalent Pt, two equivalent Ni, and six Sn atoms. There are two shorter (3.23 Å) and two longer (3.27 Å) Ce–Pt bond lengths. There are one shorter (3.05 Å) and one longer (3.50 Å) Ce–Ni bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.26–3.39 Å. Pt is bonded in a 9-coordinate geometry to six Ce and four Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.74–2.96 Å. Ni is bonded in a 10-coordinate geometry to six Ce and four Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.63–2.82 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ce, two equivalent Pt, and two equivalent Ni atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ce, two equivalent Pt, and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗