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DOE OSTI2020

Materials Data on GdMgPt by Materials Project

GdPtMg crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to four Pt atoms to form a mixture of distorted corner and edge-sharing MgPt4 tetrahedra. There are two shorter (2.75 Å) and two longer (2.87 Å) Mg–Pt bond lengths. Gd is bonded in a 5-coordinate geometry to five Pt atoms. There are one shorter (3.04 Å) and four longer (3.05 Å) Gd–Pt bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Gd atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Si4Pt7 by Materials Project

Ce2Pt7Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 4-coordinate geometry to eleven Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 3.09–3.71 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eleven Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 3.12–3.65 Å. There are seven inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 2-coordinate geometry to three equivalent Ce3+ and four Si2+ atoms. There are a spread of Pt–Si bond distances ranging from 2.37–2.79 Å. In the second Pt2- site, Pt2- is bonded to four Ce3+ and four Si2+ atoms to form a mixture of distorted face and edge-sharing PtCe4Si4 tetrahedra. There are a spread of Pt–Si bond distances ranging from 2.47–2.54 Å. In the third Pt2- site, Pt2- is bonded in a 2-coordinate geometry to four Ce3+ and four Si2+ atoms. There are a spread of Pt–Si bond distances ranging from 2.39–2.86 Å. In the fourth Pt2- site, Pt2- is bonded in a 6-coordinate geometry to three Ce3+ and four Si2+ atoms. There are a spread of Pt–Si bond distances ranging from 2.38–2.57 Å. In the fifth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to three Ce3+ and three Si2+ atoms. There are one shorter (2.35 Å) and two longer (2.49 Å) Pt–Si bond lengths. In the sixth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to three equivalent Ce3+ and three Si2+ atoms. All Pt–Si bond lengths are 2.48 Å. In the seventh Pt2- site, Pt2- is bonded in a 3-coordinate geometry to two Ce3+ and three Si2+ atoms. There are one shorter (2.37 Å) and two longer (2.60 Å) Pt–Si bond lengths. There are four inequivalent Si2+ sites. In the first Si2+ site, Si2+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second Si2+ site, Si2+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the third Si2+ site, Si2+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the fourth Si2+ site, Si2+ is bonded in a 5-coordinate geometry to five Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Ge4Pt7 by Materials Project

Ce2Pt7Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to eleven Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 3.22–3.71 Å. In the second Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. There are a spread of Ce–Pt bond distances ranging from 3.08–3.28 Å. There are seven inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 2-coordinate geometry to two equivalent Ce3+ and four Ge2+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.45–2.83 Å. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to two equivalent Ce3+ and three Ge2+ atoms. There are two shorter (2.57 Å) and one longer (2.61 Å) Pt–Ge bond lengths. In the third Pt2- site, Pt2- is bonded in a 6-coordinate geometry to three Ce3+ and four Ge2+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.46–2.61 Å. In the fourth Pt2- site, Pt2- is bonded to three equivalent Ce3+ and four Ge2+ atoms to form a mixture of distorted face and edge-sharing PtCe3Ge4 tetrahedra. There are one shorter (2.55 Å) and three longer (2.59 Å) Pt–Ge bond lengths. In the fifth Pt2- site, Pt2- is bonded in a 3-coordinate geometry to two Ce3+ and three Ge2+ atoms. There are one shorter (2.46 Å) and two longer (2.66 Å) Pt–Ge bond lengths. In the sixth Pt2- site, Pt2- is bonded in a 2-coordinate geometry to three equivalent Ce3+ and four Ge2+ atoms. There are a spread of Pt–Ge bond distances ranging from 2.43–2.81 Å. In the seventh Pt2- site, Pt2- is bonded in a 3-coordinate geometry to three Ce3+ and three Ge2+ atoms. There are one shorter (2.45 Å) and two longer (2.58 Å) Pt–Ge bond lengths. There are four inequivalent Ge2+ sites. In the first Ge2+ site, Ge2+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. In the second Ge2+ site, Ge2+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the third Ge2+ site, Ge2+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the fourth Ge2+ site, Ge2+ is bonded in a 7-coordinate geometry to seven Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2Pt by Materials Project

PtGa2 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 8-coordinate geometry to eight Ga atoms. There are four shorter (2.60 Å) and four longer (2.64 Å) Pt–Ga bond lengths. In the second Pt site, Pt is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.58–2.66 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four Pt atoms to form a mixture of distorted corner and edge-sharing GaPt4 tetrahedra. In the second Ga site, Ga is bonded to four Pt atoms to form a mixture of distorted corner and edge-sharing GaPt4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on HoGe2Pt by Materials Project

HoPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to four equivalent Pt and ten Ge atoms. All Ho–Pt bond lengths are 3.26 Å. There are a spread of Ho–Ge bond distances ranging from 3.23–3.48 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Pt and eight Ge atoms. There are four shorter (3.21 Å) and two longer (3.33 Å) Ho–Pt bond lengths. There are six shorter (3.01 Å) and two longer (3.07 Å) Ho–Ge bond lengths. Pt is bonded in a 10-coordinate geometry to five Ho and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.65 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four Ho, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Ho, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.41 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ho, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.44 Å.

36 MATERIALS SCIENCE↗
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Materials Data on DyGe2Pt by Materials Project

DyPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to six equivalent Pt and eight Ge atoms. There are four shorter (3.23 Å) and two longer (3.28 Å) Dy–Pt bond lengths. There are six shorter (3.02 Å) and two longer (3.07 Å) Dy–Ge bond lengths. In the second Dy site, Dy is bonded in a 8-coordinate geometry to four equivalent Pt and ten Ge atoms. All Dy–Pt bond lengths are 3.27 Å. There are a spread of Dy–Ge bond distances ranging from 3.16–3.51 Å. Pt is bonded in a 10-coordinate geometry to five Dy and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.48–2.65 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Dy and two equivalent Pt atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Dy, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.46 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Dy, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.67 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(PtO2)3 by Materials Project

Mg(PtO2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Mg2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.19 Å) and four longer (2.42 Å) Mg–O bond lengths. There are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.05 Å) and two longer (2.07 Å) Pt–O bond lengths. In the second Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and three Pt+3.33+ atoms to form a mixture of distorted corner and edge-sharing OMgPt3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Pt+3.33+ atoms to form a mixture of corner and edge-sharing OMg2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPtPb3 by Materials Project

PtPb3Bi crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Pt is bonded in a 2-coordinate geometry to one Pt, six Pb, and two equivalent Bi atoms. The Pt–Pt bond length is 2.87 Å. There are two shorter (3.01 Å) and four longer (3.05 Å) Pt–Pb bond lengths. Both Pt–Bi bond lengths are 2.87 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 10-coordinate geometry to one Pt, six Pb, and three equivalent Bi atoms. There are four shorter (3.51 Å) and two longer (3.60 Å) Pb–Pb bond lengths. There are two shorter (3.48 Å) and one longer (3.49 Å) Pb–Bi bond lengths. In the second Pb site, Pb is bonded in a 4-coordinate geometry to four equivalent Pt and four equivalent Pb atoms. Bi is bonded in a 2-coordinate geometry to two equivalent Pt and six equivalent Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Be4Pt3 by Materials Project

Rb2Be4Pt3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to three equivalent Rb, eight equivalent Be, and six Pt atoms. There are one shorter (3.90 Å) and two longer (4.15 Å) Rb–Rb bond lengths. There are a spread of Rb–Be bond distances ranging from 3.36–3.80 Å. There are four shorter (3.60 Å) and two longer (3.82 Å) Rb–Pt bond lengths. Be is bonded in a 3-coordinate geometry to four equivalent Rb and three Pt atoms. All Be–Pt bond lengths are 2.21 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Rb and four equivalent Be atoms. In the second Pt site, Pt is bonded in a 4-coordinate geometry to four equivalent Rb and four equivalent Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(PtO2)3 by Materials Project

Zn(PtO2)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PtO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are four shorter (2.05 Å) and two longer (2.07 Å) Pt–O bond lengths. In the second Pt+3.33+ site, Pt+3.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 1.99 Å. Zn2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.20 Å) and four longer (2.45 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pt+3.33+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OZnPt3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pt+3.33+ and two equivalent Zn2+ atoms to form a mixture of edge and corner-sharing OZn2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on Cd(PtO2)3 by Materials Project

CdPt3O6 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pt+3.33+ sites. In the first Pt+3.33+ site, Pt+3.33+ is bonded to six O2- atoms to form PtO6 octahedra that share corners with two equivalent PtO6 octahedra, edges with four equivalent CdO8 hexagonal bipyramids, and edges with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.04 Å) and four longer (2.07 Å) Pt–O bond lengths. In the second Pt+3.33+ site, Pt+3.33+ 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 to eight O2- atoms to form distorted CdO8 hexagonal bipyramids that share edges with two equivalent CdO8 hexagonal bipyramids and edges with eight equivalent PtO6 octahedra. There are four shorter (2.33 Å) and four longer (2.53 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pt+3.33+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing OCdPt3 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Pt+3.33+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing OCd2Pt2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmGe2Pt by Materials Project

SmPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Pt and ten Ge atoms. All Sm–Pt bond lengths are 3.30 Å. There are four shorter (3.30 Å) and six longer (3.40 Å) Sm–Ge bond lengths. In the second Sm site, Sm is bonded in a 8-coordinate geometry to six equivalent Pt and eight Ge atoms. There are four shorter (3.25 Å) and two longer (3.28 Å) Sm–Pt bond lengths. There are a spread of Sm–Ge bond distances ranging from 3.05–3.08 Å. Pt is bonded in a 10-coordinate geometry to five Sm and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.51–2.68 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Sm, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.45 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sm, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.45 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Sm, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.65 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Sc3(Pt2O9)2 by Materials Project

Ba8Sc3(Pt2O9)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.79 Å) and six longer (2.93 Å) Ba–O bond lengths. Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–O bond lengths are 2.11 Å. There are two inequivalent Pt+2.75+ sites. In the first Pt+2.75+ site, Pt+2.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.75+ site, Pt+2.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Sc3+, and one Pt+2.75+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4ScPt octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O2- site, O2- is bonded to four equivalent Ba2+, one Sc3+, and one Pt+2.75+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4ScPt octahedra. The corner-sharing octahedra tilt angles range from 0–55°.

36 MATERIALS SCIENCE↗
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Materials Data on Ti6Ga16Pt7 by Materials Project

Ti6Pt7Ga16 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a distorted square co-planar geometry to four equivalent Ga atoms. All Ti–Ga bond lengths are 2.71 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to eight Ga atoms. There are four shorter (2.54 Å) and four longer (2.70 Å) Pt–Ga bond lengths. In the second Pt site, Pt is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Pt–Ga bond lengths are 2.60 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 6-coordinate geometry to three equivalent Ti and three equivalent Pt atoms. In the second Ga site, Ga is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing GaPt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGe2Pt by Materials Project

PrPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to four equivalent Pt and ten Ge atoms. All Pr–Pt bond lengths are 3.35 Å. There are four shorter (3.32 Å) and six longer (3.46 Å) Pr–Ge bond lengths. In the second Pr site, Pr is bonded in a 8-coordinate geometry to six equivalent Pt and eight Ge atoms. All Pr–Pt bond lengths are 3.30 Å. There are four shorter (3.07 Å) and four longer (3.10 Å) Pr–Ge bond lengths. Pt is bonded in a 10-coordinate geometry to five Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.69 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Pr, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Pr, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Pr, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2U(PtS2)3 by Materials Project

Rb2U(PtS2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. All Rb–S bond lengths are 3.30 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten S2- atoms. There are a spread of Rb–S bond distances ranging from 3.63–3.82 Å. U6+ is bonded in a distorted pentagonal pyramidal geometry to six S2- atoms. There are four shorter (2.72 Å) and two longer (2.74 Å) U–S bond lengths. There are two inequivalent Pt+1.33+ sites. In the first Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four S2- atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Pt–S bond lengths. In the second Pt+1.33+ site, Pt+1.33+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Pt–S bond lengths are 2.37 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Rb1+, one U6+, and two Pt+1.33+ atoms. In the second S2- site, S2- is bonded to three Rb1+, one U6+, and two equivalent Pt+1.33+ atoms to form a mixture of distorted edge, face, and corner-sharing SRb3UPt2 octahedra. The corner-sharing octahedra tilt angles range from 29–77°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(PPt)2 by Materials Project

Pr(PtP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight P3- atoms. There are four shorter (3.23 Å) and four longer (3.24 Å) Pr–P bond lengths. There are two inequivalent Pt+1.50+ sites. In the first Pt+1.50+ site, Pt+1.50+ is bonded in a 5-coordinate geometry to five P3- atoms. There are one shorter (2.40 Å) and four longer (2.42 Å) Pt–P bond lengths. In the second Pt+1.50+ site, Pt+1.50+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent P3- atoms. All Pt–P bond lengths are 2.54 Å. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 10-coordinate geometry to four equivalent Pr3+, five Pt+1.50+, and one P3- atom. The P–P bond length is 2.69 Å. In the second P3- site, P3- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Pt+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Dy3(Pt2O9)2 by Materials Project

Ba8Dy3(Pt2O9)2 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.84 Å) and six longer (3.01 Å) Ba–O bond lengths. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two equivalent PtO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Dy–O bond lengths are 2.22 Å. There are two inequivalent Pt+2.75+ sites. In the first Pt+2.75+ site, Pt+2.75+ is bonded to six equivalent O2- atoms to form PtO6 octahedra that share corners with six equivalent DyO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pt–O bond lengths are 2.03 Å. In the second Pt+2.75+ site, Pt+2.75+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Dy3+, and one Pt+2.75+ atom to form a mixture of distorted face and corner-sharing OBa4DyPt octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Dy3+, and one Pt+2.75+ atom.

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