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DOE OSTI2020

Materials Data on K7Mo12H31Pt2O59 by Materials Project

K7Mo12Pt2H31O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.14 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.02 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.92 Å. There are a spread of K–O bond distances ranging from 2.73–2.97 Å. In the fifth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.69–3.41 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–3.18 Å. In the seventh K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.61–3.32 Å. There are twelve inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.41 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.37 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.27 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.31 Å. In the seventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.33 Å. In the eighth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.32 Å. In the ninth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.37 Å. In the tenth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.38 Å. In the eleventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. In the twelfth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.01–2.05 Å. In the second Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.01–2.07 Å. There are thirty-one inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the sixteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the nineteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.49 Å) H–O bond length. In the twentieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.52 Å) H–O bond length. In the twenty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the twenty-seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.53 Å) H–O bond length. In the twenty-eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the twenty-ninth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. In the thirtieth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirty-first H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the second O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the third O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Mo, one Pt, and one H atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the tenth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the eleventh O site, O is bonded in a single-bond geometry to two K and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the fifteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the sixteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to two Mo atoms. In the eighteenth O site, O is bonded in a water-like geometry to two Mo atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-third O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Mo, and one H atom. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Mo, and one H atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the thirty-third O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the thirty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-seventh O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-ninth O site, O is bonded in a water-like geometry to one K and two H atoms. In the fortieth O site, O is bonded in a water-like geometry to one K and two H atoms. In the forty-first O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the forty-second O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the forty-sixth O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the forty-seventh O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the forty-eighth O site, O is bonded in a water-like geometry to one K and two H atoms. In the forty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the fiftieth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5Pt4 by Materials Project

Tm5Pt4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded to six Pt atoms to form a mixture of distorted corner, edge, and face-sharing TmPt6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–42°. There are a spread of Tm–Pt bond distances ranging from 2.83–3.00 Å. In the second Tm site, Tm is bonded in a 7-coordinate geometry to seven Pt atoms. There are a spread of Tm–Pt bond distances ranging from 2.89–3.56 Å. In the third Tm site, Tm is bonded to six Pt atoms to form a mixture of corner and face-sharing TmPt6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Tm–Pt bond distances ranging from 2.81–3.03 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to eight Tm and one Pt atom. The Pt–Pt bond length is 2.77 Å. In the second Pt site, Pt is bonded in a 7-coordinate geometry to eight Tm atoms. In the third Pt site, Pt is bonded in a 9-coordinate geometry to eight Tm and one Pt atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Mo12H29Pt2O59 by Materials Project

K7Mo12Pt2H29O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.70–2.97 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–2.99 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.76–3.19 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.16 Å. In the fifth K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.58–3.29 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. In the seventh K site, K is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.09 Å. There are twelve inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.33 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.32 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.42 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. In the seventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the eighth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the ninth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the tenth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.26 Å. In the eleventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the twelfth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.01–2.05 Å. In the second Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.00–2.07 Å. There are twenty-nine inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.53 Å) H–O bond length. In the fourteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventeenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the nineteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.49 Å) H–O bond length. In the twentieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.52 Å) H–O bond length. In the twenty-first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twenty-fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the twenty-ninth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two K and two H atoms. In the second O site, O is bonded in a water-like geometry to two K and two H atoms. In the third O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Pt atom. In the nineteenth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-ninth O site, O is bonded in a water-like geometry to two K and two H atoms. In the thirtieth O site, O is bonded in a water-like geometry to two K and two H atoms. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-third O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirty-sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-ninth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the fortieth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the forty-first O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the forty-second O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the forty-third O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the forty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the forty-fifth O site, O is bonded in a distorted linear geometry to one K and one Mo atom. In the forty-sixth O site, O is bonded in a distorted linear geometry to one K and one Mo atom. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the forty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one H atom. In the fiftieth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one H atom. In the fifty-first O site, O is bonded in a linear geometry to two K atoms. In the fifty-second O site, O is bonded in a water-like geometry to two K and two H atoms. In the fifty-third O site, O is bonded in a water-like geometry to two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Mo6PtN2 by Materials Project

Mo6Fe3PtN2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Mo sites. In the first Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pt, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.67–2.85 Å. The Mo–Pt bond length is 2.82 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Mo–N bond lengths. In the second Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pt, and two equivalent N atoms. There are a spread of Mo–Fe bond distances ranging from 2.69–2.92 Å. There are one shorter (2.79 Å) and one longer (2.81 Å) Mo–Pt bond lengths. There are one shorter (2.10 Å) and one longer (2.11 Å) Mo–N bond lengths. In the third Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pt, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.65–2.83 Å. The Mo–Pt bond length is 2.82 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Mo–N bond lengths. In the fourth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pt, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.76–2.90 Å. There are one shorter (2.81 Å) and one longer (2.87 Å) Mo–Pt bond lengths. There are one shorter (2.09 Å) and one longer (2.11 Å) Mo–N bond lengths. In the fifth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to four Fe, two equivalent Pt, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.71–3.04 Å. There are one shorter (2.81 Å) and one longer (2.83 Å) Mo–Pt bond lengths. Both Mo–N bond lengths are 2.10 Å. In the sixth Mo site, Mo is bonded in a distorted bent 150 degrees geometry to five Fe, one Pt, and two N atoms. There are a spread of Mo–Fe bond distances ranging from 2.72–2.80 Å. The Mo–Pt bond length is 2.86 Å. There are one shorter (2.10 Å) and one longer (2.12 Å) Mo–N bond lengths. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to nine Mo and three Fe atoms to form FeFe3Mo9 cuboctahedra that share corners with four equivalent PtFe3Mo9 cuboctahedra, corners with six FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with four FeFe3Mo9 cuboctahedra, faces with four equivalent PtFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.44 Å. In the second Fe site, Fe is bonded to nine Mo, two equivalent Fe, and one Pt atom to form distorted FeFe2Mo9Pt cuboctahedra that share corners with five equivalent PtFe3Mo9 cuboctahedra, corners with six FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PtFe3Mo9 cuboctahedra, faces with four FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. The Fe–Pt bond length is 2.57 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to nine Mo, one Fe, and two equivalent Pt atoms. Both Fe–Pt bond lengths are 2.56 Å. Pt is bonded to nine Mo and three Fe atoms to form distorted PtFe3Mo9 cuboctahedra that share corners with two equivalent PtFe3Mo9 cuboctahedra, corners with nine FeFe3Mo9 cuboctahedra, edges with three NMo6 octahedra, faces with two equivalent PtFe3Mo9 cuboctahedra, faces with six FeFe3Mo9 cuboctahedra, and faces with four NMo6 octahedra. There are two inequivalent N sites. In the first N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, an edgeedge with one PtFe3Mo9 cuboctahedra, edges with three FeFe3Mo9 cuboctahedra, faces with two equivalent PtFe3Mo9 cuboctahedra, and faces with four FeFe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–27°. In the second N site, N is bonded to six Mo atoms to form distorted NMo6 octahedra that share corners with six NMo6 octahedra, edges with two equivalent PtFe3Mo9 cuboctahedra, edges with three FeFe3Mo9 cuboctahedra, faces with two equivalent PtFe3Mo9 cuboctahedra, and faces with four FeFe3Mo9 cuboctahedra. The corner-sharing octahedra tilt angles range from 23–27°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4CuPt3 by Materials Project

Tb4Pt3Cu crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 7-coordinate geometry to five Pt and two equivalent Cu atoms. There are a spread of Tb–Pt bond distances ranging from 2.97–3.05 Å. There are one shorter (2.96 Å) and one longer (2.99 Å) Tb–Cu bond lengths. In the second Tb site, Tb is bonded in a 7-coordinate geometry to six Pt and one Cu atom. There are a spread of Tb–Pt bond distances ranging from 2.87–3.03 Å. The Tb–Cu bond length is 2.93 Å. In the third Tb site, Tb is bonded in a 7-coordinate geometry to five Pt and two equivalent Cu atoms. There are a spread of Tb–Pt bond distances ranging from 2.96–3.00 Å. Both Tb–Cu bond lengths are 3.06 Å. In the fourth Tb site, Tb is bonded in a 7-coordinate geometry to five Pt and two equivalent Cu atoms. There are a spread of Tb–Pt bond distances ranging from 2.86–3.02 Å. Both Tb–Cu bond lengths are 3.04 Å. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 7-coordinate geometry to seven Tb atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to seven Tb and two equivalent Cu atoms. Both Pt–Cu bond lengths are 2.77 Å. In the third Pt site, Pt is bonded in a 7-coordinate geometry to seven Tb atoms. Cu is bonded in a 9-coordinate geometry to seven Tb and two equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Revealing Sintering Kinetics of MoS 2 -Supported Metal Nanocatalysts in Atmospheric Gas Environments via Operando Transmission Electron Microscopy

The decoration of two-dimensional (2D) substrates with nanoparticles (NPs) serve as heterostructures for various catalysis applications. Deep understanding of catalyst degradation mechanisms during service conditions is crucial to improve the catalyst durability. In this work, we studied the sintering behavior of Pt and bimetallic Au-core Pt-shell (Au@Pt core–shell) NPs on MoS 2 supports at high temperatures under vacuum, nitrogen (N 2 ), hydrogen (H 2 ), and air environments by in situ gas-cell transmission electron microscopy (TEM). The key observations are summarized as effect of environment: while particle migration and coalescence (PMC) was the main mechanism that led to Pt and Au@Pt NPs degradation under vacuum, N 2 , and H 2 environments, the degradation of MoS 2 substrate was prominent under exposure to air at high temperatures. Pt NPs were less stable in H 2 environment when compared with the Pt NPs under vacuum or N 2 , due to Pt–H interactions that weakened the adhesion of Pt on MoS 2 . Effect of NP composition: under H 2 , the stability of Au@Pt NPs was higher in comparison to Pt NPs. This is because H 2 promotes the alloying of Pt–Au, thus reducing the number of Pt at the surface (reducing H 2 interactions) and increasing Pt atoms in contact with MoS 2 . Effect of NP size: The alloying effect promoted by H 2 was more pronounced in small size Au@Pt NPs resulting in their higher sintering resistance in comparison to large size Au@Pt NPs and similar size Pt NPs. The present work provides key insights into the parameters affecting the catalyst degradation mechanisms on 2D supports.

2D materials↗
DOE OSTI2020

Materials Data on Dy(PPt4)2 by Materials Project

Dy(Pt4P)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Dy(Pt4P)2 sheet oriented in the (0, 0, 1) direction. Dy3+ is bonded to twelve Pt+0.62- atoms to form distorted face-sharing DyPt12 cuboctahedra. There are a spread of Dy–Pt bond distances ranging from 3.06–3.30 Å. There are four inequivalent Pt+0.62- sites. In the first Pt+0.62- site, Pt+0.62- is bonded in a 1-coordinate geometry to two equivalent Dy3+ and one P1+ atom. The Pt–P bond length is 2.23 Å. In the second Pt+0.62- site, Pt+0.62- is bonded in a distorted single-bond geometry to two equivalent Dy3+ and one P1+ atom. The Pt–P bond length is 2.29 Å. In the third Pt+0.62- site, Pt+0.62- is bonded in a distorted single-bond geometry to one Dy3+ and one P1+ atom. The Pt–P bond length is 2.33 Å. In the fourth Pt+0.62- site, Pt+0.62- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and two equivalent P1+ atoms. Both Pt–P bond lengths are 2.36 Å. P1+ is bonded in a 5-coordinate geometry to five Pt+0.62- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3SiPt5 by Materials Project

Ce3Pt5Si crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Ce+3.33+ sites. In the first Ce+3.33+ site, Ce+3.33+ is bonded in a 11-coordinate geometry to ten Pt+1.20- and one Si4- atom. There are a spread of Ce–Pt bond distances ranging from 2.97–3.21 Å. The Ce–Si bond length is 3.20 Å. In the second Ce+3.33+ site, Ce+3.33+ is bonded in a 11-coordinate geometry to ten Pt+1.20- and one Si4- atom. There are a spread of Ce–Pt bond distances ranging from 2.92–3.41 Å. The Ce–Si bond length is 3.00 Å. There are two inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded in a 11-coordinate geometry to six Ce+3.33+, four Pt+1.20-, and one Si4- atom. There are a spread of Pt–Pt bond distances ranging from 2.88–3.02 Å. The Pt–Si bond length is 2.51 Å. In the second Pt+1.20- site, Pt+1.20- is bonded in a 2-coordinate geometry to six Ce+3.33+, four equivalent Pt+1.20-, and two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.45 Å. Si4- is bonded in a 9-coordinate geometry to three Ce+3.33+ and six Pt+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17Yb16Zn8Pt4O57 by Materials Project

Ba17Yb16Pt4Zn8O57 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. In the fourth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.23 Å. In the fifth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.23 Å. In the sixth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. In the seventh Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the eighth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.22 Å. In the ninth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.10 Å. In the tenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.12 Å. In the eleventh Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.02 Å. In the twelfth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.28 Å. In the thirteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.30 Å. In the fourteenth Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.23 Å. In the fifteenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.00 Å. In the sixteenth Ba site, Ba is bonded in a distorted q6 geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.95 Å. In the seventeenth Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.99 Å. There are sixteen inequivalent Yb sites. In the first Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the second Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the third Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the fourth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the fifth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.31–2.44 Å. In the sixth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.59 Å. In the seventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.30–2.49 Å. In the eighth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.27–2.63 Å. In the ninth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, corners with two equivalent ZnO5 square pyramids, an edgeedge with one YbO7 pentagonal bipyramid, edges with two equivalent ZnO5 square pyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.30–2.43 Å. In the tenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.59 Å. In the eleventh Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. In the twelfth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.30–2.57 Å. In the thirteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.27–2.62 Å. In the fourteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent PtO6 octahedra, edges with two equivalent YbO7 pentagonal bipyramids, edges with two equivalent ZnO5 trigonal bipyramids, and a faceface with one PtO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Yb–O bond distances ranging from 2.28–2.63 Å. In the fifteenth Yb site, Yb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Yb–O bond distances ranging from 2.28–2.65 Å. In the sixteenth Yb site, Yb is bonded to seven O atoms to form distorted YbO7 pentagonal bipyramids that share corners with two equivalent ZnO5 square pyramids, edges with three YbO7 pentagonal bipyramids, an edgeedge with one ZnO5 trigonal bipyramid, and a faceface with one PtO6 octahedra. There are a spread of Yb–O bond distances ranging from 2.29–2.48 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the second Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the third Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent YbO7 pentagonal bipyramids, corners with two equivalent ZnO5 trigonal bipyramids, and a faceface with one YbO7 pentagonal bipyramid. There are a spread of Pt–O bond distances ranging from 1.98–2.04 Å. In the fourth Pt site, Pt is bonded to six O atoms to form PtO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and faces with two YbO7 pentagonal bipyramids. There are a spread of Pt–O bond distances ranging from 1.99–2.04 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. In the second Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.95–2.20 Å. In the third Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and edges with three YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Zn–O bond distances ranging from 1.97–2.20 Å. In the fourth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Zn–O bond distances ranging from 1.96–2.20 Å. In the fifth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the sixth Zn site, Zn is bonded to five O atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent PtO6 octahedra and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 11°. There are a spread of Zn–O bond distances ranging from 1.95–2.19 Å. In the seventh Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.99–2.04 Å. In the eighth Zn site, Zn is bonded to five O atoms to form ZnO5 square pyramids that share corners with four YbO7 pentagonal bipyramids and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. There are fifty-seven inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the second O site, O is bonded in a 6-coordinate geometry to three Ba, two Yb, and one Pt atom. In the third O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the fourth O site, O is bonded in a 4-coordinate geometry to two Ba, three Yb, and one Zn atom. In the fifth O site, O is bonded to three Ba, one Yb, one Pt, and one Zn atom to form a mixture of distorted corner and face-sharing OBa3YbZnPt octahedra. The corner-sharing octahedra tilt angles range from 49–60°. In the sixth O site, O is bonded in a 6-coordinate ge

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn14Sb11Pt8 by Materials Project

Pt8Sn14Sb11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to two Sn+3.43+ and four Sb+2.91- atoms to form PtSn2Sb4 octahedra that share corners with six PtSn3Sb3 octahedra and corners with two SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. Both Pt–Sn bond lengths are 2.71 Å. There are a spread of Pt–Sb bond distances ranging from 2.69–2.72 Å. In the second Pt2- site, Pt2- is bonded to four Sn+3.43+ and two Sb+2.91- atoms to form PtSn4Sb2 octahedra that share corners with six PtSn4Sb3 octahedra and corners with three SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Pt–Sn bond distances ranging from 2.69–2.73 Å. Both Pt–Sb bond lengths are 2.70 Å. In the third Pt2- site, Pt2- is bonded to three Sn+3.43+ and three Sb+2.91- atoms to form PtSn3Sb3 octahedra that share corners with six PtSn2Sb4 octahedra and corners with two SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are two shorter (2.70 Å) and one longer (2.71 Å) Pt–Sn bond lengths. There are a spread of Pt–Sb bond distances ranging from 2.69–2.71 Å. In the fourth Pt2- site, Pt2- is bonded to three Sn+3.43+ and three Sb+2.91- atoms to form PtSn3Sb3 octahedra that share corners with six PtSn2Sb4 octahedra, a cornercorner with one SbSn2Pt2 tetrahedra, and corners with two SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Pt–Sn bond distances ranging from 2.68–2.71 Å. There are two shorter (2.70 Å) and one longer (2.71 Å) Pt–Sb bond lengths. In the fifth Pt2- site, Pt2- is bonded to three Sn+3.43+ and three Sb+2.91- atoms to form PtSn3Sb3 octahedra that share corners with six PtSn4Sb3 octahedra, a cornercorner with one SbSn2Pt2 tetrahedra, and corners with two SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are two shorter (2.70 Å) and one longer (2.71 Å) Pt–Sn bond lengths. There are one shorter (2.69 Å) and two longer (2.70 Å) Pt–Sb bond lengths. In the sixth Pt2- site, Pt2- is bonded to four Sn+3.43+ and two Sb+2.91- atoms to form PtSn4Sb2 octahedra that share corners with six PtSn4Sb3 octahedra and corners with two SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Pt–Sn bond distances ranging from 2.67–2.72 Å. There are one shorter (2.69 Å) and one longer (2.70 Å) Pt–Sb bond lengths. In the seventh Pt2- site, Pt2- is bonded to four Sn+3.43+ and two Sb+2.91- atoms to form PtSn4Sb2 octahedra that share corners with six PtSn2Sb4 octahedra and corners with three SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are one shorter (2.69 Å) and three longer (2.70 Å) Pt–Sn bond lengths. There are one shorter (2.67 Å) and one longer (2.68 Å) Pt–Sb bond lengths. In the eighth Pt2- site, Pt2- is bonded to four Sn+3.43+ and three Sb+2.91- atoms to form distorted PtSn4Sb3 octahedra that share corners with six PtSn4Sb2 octahedra and corners with two SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Pt–Sn bond distances ranging from 2.72–3.29 Å. There are a spread of Pt–Sb bond distances ranging from 2.70–2.72 Å. There are fourteen inequivalent Sn+3.43+ sites. In the first Sn+3.43+ site, Sn+3.43+ is bonded in a trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.99 Å. In the second Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.92 Å. In the third Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.97 Å. In the fourth Sn+3.43+ site, Sn+3.43+ is bonded to two Pt2- and two Sb+2.91- atoms to form distorted SnSb2Pt2 tetrahedra that share corners with four PtSn4Sb3 octahedra, a cornercorner with one SbSn2Pt2 tetrahedra, and an edgeedge with one SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are one shorter (2.93 Å) and one longer (2.99 Å) Sn–Sb bond lengths. In the fifth Sn+3.43+ site, Sn+3.43+ is bonded to two Pt2- and two Sb+2.91- atoms to form distorted SnSb2Pt2 tetrahedra that share corners with four PtSn4Sb3 octahedra and an edgeedge with one SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–71°. There are one shorter (2.94 Å) and one longer (3.01 Å) Sn–Sb bond lengths. In the sixth Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 3.05 Å. In the seventh Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.93 Å. In the eighth Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.95 Å. In the ninth Sn+3.43+ site, Sn+3.43+ is bonded in a bent 120 degrees geometry to two Pt2- atoms. In the tenth Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.97 Å. In the eleventh Sn+3.43+ site, Sn+3.43+ is bonded in an L-shaped geometry to one Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 3.47 Å. In the twelfth Sn+3.43+ site, Sn+3.43+ is bonded in a trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.98 Å. In the thirteenth Sn+3.43+ site, Sn+3.43+ is bonded in a trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.99 Å. In the fourteenth Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 3.01 Å. There are eleven inequivalent Sb+2.91- sites. In the first Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. The Sb–Sb bond length is 2.96 Å. In the second Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. The Sb–Sb bond length is 2.93 Å. In the third Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. The Sb–Sb bond length is 2.98 Å. In the fourth Sb+2.91- site, Sb+2.91- is bonded in a 2-coordinate geometry to two Pt2-, two Sn+3.43+, and one Sb+2.91- atom. The Sb–Sb bond length is 2.99 Å. In the fifth Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. In the sixth Sb+2.91- site, Sb+2.91- is bonded to two Pt2- and two Sn+3.43+ atoms to form distorted SbSn2Pt2 tetrahedra that share corners with four PtSn4Sb2 octahedra and an edgeedge with one SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–72°. In the seventh Sb+2.91- site, Sb+2.91- is bonded to two Pt2- and two Sn+3.43+ atoms to form distorted SbSn2Pt2 tetrahedra that share corners with four PtSn4Sb2 octahedra, a cornercorner with one SbSn2Pt2 tetrahedra, and an edgeedge with one SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°. In the eighth Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. In the ninth Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. In the tenth Sb+2.91- site, Sb+2.91- is bonded to two Pt2- and two Sn+3.43+ atoms to form distorted SbSn2Pt2 tetrahedra that share corners with four PtSn4Sb2 octahedra, a cornercorner with one SnSb2Pt2 tetrahedra, and a cornercorner with one SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–71°. In the eleventh Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgPPt5 by Materials Project

Pt5HgP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded in a distorted square co-planar geometry to eight equivalent Pt+1.20- and four equivalent Hg1+ atoms. All Pt–Pt bond lengths are 2.96 Å. All Pt–Hg bond lengths are 2.82 Å. In the second Pt+1.20- site, Pt+1.20- is bonded in a 4-coordinate geometry to seven Pt+1.20-, two equivalent Hg1+, and two equivalent P5+ atoms. There are four shorter (2.82 Å) and one longer (2.85 Å) Pt–Pt bond lengths. Both Pt–Hg bond lengths are 2.96 Å. Both Pt–P bond lengths are 2.45 Å. Hg1+ is bonded to twelve Pt+1.20- atoms to form a mixture of face and corner-sharing HgPt12 cuboctahedra. P5+ is bonded in a body-centered cubic geometry to eight equivalent Pt+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgPPt5 by Materials Project

Pt5AgP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded to eight equivalent Pt+1.20- and four equivalent Ag1+ atoms to form distorted PtAg4Pt8 cuboctahedra that share corners with four equivalent PtAg4Pt8 cuboctahedra, faces with four equivalent PtAg4Pt8 cuboctahedra, and faces with four equivalent AgPt12 cuboctahedra. All Pt–Pt bond lengths are 2.90 Å. All Pt–Ag bond lengths are 2.80 Å. In the second Pt+1.20- site, Pt+1.20- is bonded in a 4-coordinate geometry to seven Pt+1.20-, two equivalent Ag1+, and two equivalent P5+ atoms. There are four shorter (2.80 Å) and one longer (2.89 Å) Pt–Pt bond lengths. Both Pt–Ag bond lengths are 2.90 Å. Both Pt–P bond lengths are 2.45 Å. Ag1+ is bonded to twelve Pt+1.20- atoms to form AgPt12 cuboctahedra that share corners with four equivalent AgPt12 cuboctahedra, faces with four equivalent PtAg4Pt8 cuboctahedra, and faces with four equivalent AgPt12 cuboctahedra. P5+ is bonded in a body-centered cubic geometry to eight equivalent Pt+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K5Pt4(N3O8)3 by Materials Project

K5Pt4(N3O8)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.17 Å. In the second 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 2.67–3.28 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.23 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.29 Å. In the fifth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.18 Å. There are four inequivalent Pt+5.50+ sites. In the first Pt+5.50+ site, Pt+5.50+ is bonded in an L-shaped geometry to two O2- atoms. Both Pt–O bond lengths are 2.08 Å. In the second Pt+5.50+ site, Pt+5.50+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.06 Å) and one longer (2.08 Å) Pt–O bond lengths. In the third Pt+5.50+ site, Pt+5.50+ is bonded in an L-shaped geometry to two O2- atoms. Both Pt–O bond lengths are 2.08 Å. In the fourth Pt+5.50+ site, Pt+5.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pt–O bond distances ranging from 2.07–2.09 Å. There are nine inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. In the fourth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the fifth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the sixth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.26 Å) N–O bond length. In the seventh N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the eighth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. In the ninth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.24 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one K1+ and three Pt+5.50+ atoms to form distorted edge-sharing OKPt3 tetrahedra. In the second O2- site, O2- is bonded to one K1+ and three Pt+5.50+ atoms to form distorted edge-sharing OKPt3 tetrahedra. In the third O2- site, O2- is bonded to one K1+ and three Pt+5.50+ atoms to form distorted edge-sharing OKPt3 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and one N+2.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one N+2.33+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to three K1+ and one N+2.33+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one N+2.33+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one N+2.33+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one N+2.33+ atom. In the twentieth O2- site, O2- is bonded in a single-bond geometry to one K1+ and one N+2.33+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one N+2.33+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one O2- atom. The O–O bond length is 1.24 Å. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and one O2- atom. In the twenty-fourth O2- site, O2- is bonded in a distorted L-shaped geometry to two K1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSr11(PtO6)3 by Materials Project

NaSr11(PtO6)3 crystallizes in the trigonal P321 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. All Na–O bond lengths are 2.45 Å. There are seven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.86 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.80 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.77 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.48 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.47 Å) and three longer (2.48 Å) Sr–O bond lengths. In the seventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.47 Å. There are three inequivalent Pt+4.33+ sites. In the first Pt+4.33+ site, Pt+4.33+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.05 Å) and three longer (2.09 Å) Pt–O bond lengths. In the second Pt+4.33+ site, Pt+4.33+ is bonded in an octahedral geometry to six O2- atoms. There are three shorter (2.06 Å) and three longer (2.09 Å) Pt–O bond lengths. In the third Pt+4.33+ site, Pt+4.33+ is bonded in an octahedral geometry to six O2- atoms. All Pt–O bond lengths are 2.08 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing OSr5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to five Sr2+ and one Pt+4.33+ atom to form distorted OSr5Pt octahedra that share corners with fifteen OSr5Pt octahedra, edges with four OSr5Pt octahedra, and faces with five ONaSr4Pt octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to five Sr2+ and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing OSr5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the fourth O2- site, O2- is bonded to five Sr2+ and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing OSr5Pt octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the fifth O2- site, O2- is bonded to one Na1+, four Sr2+, and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing ONaSr4Pt octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O2- site, O2- is bonded to one Na1+, four Sr2+, and one Pt+4.33+ atom to form a mixture of distorted edge, corner, and face-sharing ONaSr4Pt octahedra. The corner-sharing octahedra tilt angles range from 1–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSiPt by Materials Project

PrPtSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Pt and six equivalent Si atoms to form a mixture of edge and face-sharing PrSi6Pt6 cuboctahedra. There are two shorter (3.17 Å) and four longer (3.26 Å) Pr–Pt bond lengths. There are four shorter (3.22 Å) and two longer (3.25 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded to six equivalent Pt and six equivalent Si atoms to form a mixture of edge and face-sharing PrSi6Pt6 cuboctahedra. There are two shorter (3.17 Å) and four longer (3.26 Å) Pr–Pt bond lengths. There are four shorter (3.22 Å) and two longer (3.25 Å) Pr–Si bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Pt–Si bond lengths. In the second Pt site, Pt is bonded in a 3-coordinate geometry to six equivalent Pr and three equivalent Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Pt–Si bond lengths. In the third Pt site, Pt is bonded in a 3-coordinate geometry to six Pr and three equivalent Si atoms. Both Pt–Pr bond lengths are 3.17 Å. There are two shorter (2.43 Å) and one longer (2.44 Å) Pt–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Pr and three Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeGaPt4 by Materials Project

CePt4Ga crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to fifteen Pt and three equivalent Ga atoms. There are three shorter (3.18 Å) and twelve longer (3.49 Å) Ce–Pt bond lengths. All Ce–Ga bond lengths are 3.18 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to three equivalent Ce, six equivalent Pt, and three equivalent Ga atoms to form distorted PtCe3Ga3Pt6 cuboctahedra that share corners with nine equivalent GaCe3Pt9 cuboctahedra, corners with twelve equivalent PtCe4Ga2Pt6 cuboctahedra, edges with six equivalent PtCe3Ga3Pt6 cuboctahedra, faces with three equivalent GaCe3Pt9 cuboctahedra, and faces with twenty PtCe3Ga3Pt6 cuboctahedra. All Pt–Pt bond lengths are 2.67 Å. All Pt–Ga bond lengths are 3.18 Å. In the second Pt site, Pt is bonded to four equivalent Ce, six Pt, and two equivalent Ga atoms to form distorted PtCe4Ga2Pt6 cuboctahedra that share corners with four equivalent GaCe3Pt9 cuboctahedra, corners with twenty PtCe3Ga3Pt6 cuboctahedra, edges with ten equivalent PtCe4Ga2Pt6 cuboctahedra, faces with six equivalent GaCe3Pt9 cuboctahedra, and faces with sixteen PtCe3Ga3Pt6 cuboctahedra. There are two shorter (2.74 Å) and two longer (2.77 Å) Pt–Pt bond lengths. Both Pt–Ga bond lengths are 2.66 Å. Ga is bonded to three equivalent Ce and nine Pt atoms to form distorted GaCe3Pt9 cuboctahedra that share corners with twenty-one PtCe3Ga3Pt6 cuboctahedra, edges with six equivalent GaCe3Pt9 cuboctahedra, faces with two equivalent GaCe3Pt9 cuboctahedra, and faces with twenty-one PtCe3Ga3Pt6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Excited-State Bond Contraction and Charge Migration in a Platinum Dimer Complex Characterized by X-ray and Optical Transient Absorption Spectroscopy

Interactions between metal centers in dimeric transition metal complexes (TMCs) play important roles in their excited-state energetics and pathways, and, thus, affect their photophysical properties relevant to their applications, e.g., photoluminescent materials and photocatalysis. In this study, we report electronic and nuclear structural dynamics studies of two photoexcited pyrazolate-bridged [Pt(ppy)(µ-R 2 pz)] 2 -type Pt(II) dimers (ppy = 2-phenylpyridine, µ-R 2 pz = 3,5-substituted pyrazolate): [Pt(ppy)(µ-H 2 pz)] 2 (1) and [Pt(NDI-ppy)(µ-Ph 2 pz)] 2 (2, NDI = 1,4,5,8-naphthalenediimide), both of which have distinct ground state Pt-Pt distances. X-ray transient absorption spectroscopy at the Pt L III -edge revealed a new d-orbital vacancy due to the one-electron oxidation of the Pt centers in 1 and 2. However, while a transient Pt-Pt contraction was observed in 2, such an effect was completely absent in 1, demonstrating how the excited states of these complexes are determined by the overlap of the Pt (d z 2 ) orbitals, which is tuned by steric bulk of the pyrazolate R-groups in the 3- and 5-positions. In tandem with analysis of the Pt-Pt distance structural parameter, we observed photoinduced charge separation in 2 featuring a covalently linked NDI acceptor on the ppy ligand. The formation and subsequent decay of the NDI radical anion absorption signals were detected upon photoexcitation using optical transient absorption spectroscopy. The NDI radical anion decayed on the same timescale, hundreds of picoseconds, as that of the d-orbital vacancy signal of the oxidized Pt-Pt core observed in the XTA measurements. The data indicated ultrafast formation of the charge-separated state and subsequent charge recombination to the original Pt(II-II) species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Selective butene formation in direct ethanol-to-C3+-olefin valorization over Zn-Y/Beta and single-atom alloy composite catalysts using in situ generated hydrogen

The selective production of C3+ olefins from renewable feedstocks, especially via C1 and C2 platform chemicals, is a critical challenge for obtaining economically viable low-carbon middle distillate transportation fuels (i.e., jet and diesel). Here, we report a multifunctional catalyst system composed of Zn-Y/Beta and “single-atom” alloy (SAA) Pt-Cu/Al2O3 which selectively catalyzes ethanol-to-olefins (C3+, ETO) valorization in the absence of cofed hydrogen, forming butenes as the primary olefin products. Beta zeolites containing predominately isolated Zn and Y metal sites catalyze ethanol upgrading steps (588 K, 3.1 kPa ethanol, ambient pressure) regardless of cofed hydrogen partial pressure (0-98.3 kPa H2), forming butadiene as the primary product (60% selectivity at 87% conversion). The Zn-Y/Beta catalyst possesses site-isolated Zn and Y Lewis acid sites (at ~7 wt% Y) and Brønsted acidic Y sites, the latter of which has been previously uncharacterized. A secondary bed of SAA Pt-Cu/Al2O3 selectively hydrogenates butadiene to butene isomers at a consistent reaction temperature using hydrogen generated in situ from ethanol-to-butadiene (ETB) conversion. This unique hydrogenation reactivity at near-stoichiometric hydrogen and butadiene partial pressures is not observed over monometallic Pt or Cu catalysts, highlighting these operating conditions as a critical SAA catalyst application area for conjugated diene selective hydrogenation at high reaction temperatures (>573 K) and low H2/diene ratios (e.g., 1:1). Single-bed steady state selective hydrogenation rates, associated apparent hydrogen and butadiene reaction orders, and DFT calculations of the Horiuti-Polanyi reaction mechanisms indicate that the unique butadiene selective hydrogenation reactivity over SAA Pt-Cu/Al2O3 reflects lower hydrogen scission barriers relative to monometallic Cu surfaces and limited butene binding energies relative to monometallic Pt surfaces. DFT calculations further indicate the preferential desorption of butene isomers over SAA Pt-Cu(111) and Cu(111) surfaces while Pt(111) surface favors subsequent butene hydrogenation reactions to form butane over butene desorption events. Under operating conditions without of hydrogen cofeeding, this combination of Zn-Y/Beta and SAA Pt-Cu catalysts can selectively form butenes (65% butenes, 78% C3+ selectivity at 94% conversion) and avoid butane formation using only in situ generated hydrogen, avoiding costly hydrogen cofeeding requirements that hinder many renewable energy processes.

Cordon, Michael↗