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At least 217 records · Page 12
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DOE OSTI2020

Materials Data on K3Pt2(SO4)6 by Materials Project

K3Pt2(SO4)6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first 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 2.80–3.17 Å. In the second 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 2.78–3.05 Å. Pt+4.50+ is bonded to five O2- atoms to form PtO5 square pyramids that share corners with five SO4 tetrahedra. There are a spread of Pt–O bond distances ranging from 2.02–2.16 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one PtO5 square pyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent PtO5 square pyramids. There are a spread of S–O bond distances ranging from 1.44–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt+4.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pt+4.50+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt+4.50+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Pt+4.50+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two K1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pt+4.50+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Na2Pt(WO6)6 by Materials Project

K6Na2Pt(WO6)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.74–3.22 Å. Na is bonded in a 4-coordinate geometry to three equivalent O atoms. All Na–O bond lengths are 2.45 Å. W is bonded to six O atoms to form distorted WO6 octahedra that share an edgeedge with one PtO6 octahedra and edges with two equivalent WO6 octahedra. There are a spread of W–O bond distances ranging from 1.82–2.18 Å. Pt is bonded to six equivalent O atoms to form PtO6 octahedra that share edges with six equivalent WO6 octahedra. All Pt–O bond lengths are 2.04 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to two equivalent K and two equivalent O atoms. Both O–O bond lengths are 1.46 Å. In the second O site, O is bonded in a see-saw-like geometry to one K, one Na, and two equivalent O atoms. In the third O site, O is bonded in a water-like geometry to two equivalent W atoms. In the fourth O site, O is bonded to one K, two equivalent W, and one Pt atom to form a mixture of distorted corner and edge-sharing OKPtW2 trigonal pyramids. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent K and one W atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoNiPt2 by Materials Project

Pt2CoNi crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three Pt2CoNi sheets oriented in the (0, 0, 1) direction. Co2+ is bonded in a 6-coordinate geometry to three equivalent Pt2- atoms. All Co–Pt bond lengths are 2.65 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to nine Pt2- and three equivalent Ni2+ atoms to form a mixture of distorted corner, edge, and face-sharing PtNi3Pt9 cuboctahedra. There are six shorter (2.72 Å) and three longer (2.94 Å) Pt–Pt bond lengths. All Pt–Ni bond lengths are 2.68 Å. In the second Pt2- site, Pt2- is bonded to three equivalent Co2+ and three equivalent Pt2- atoms to form a mixture of distorted corner and edge-sharing PtCo3Pt3 cuboctahedra. Ni2+ is bonded in a 6-coordinate geometry to three equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc3Pt by Materials Project

Tc3Pt crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Tc+1.67- sites. In the first Tc+1.67- site, Tc+1.67- is bonded to twelve Tc+1.67- atoms to form a mixture of edge, corner, and face-sharing TcTc12 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.76 Å) Tc–Tc bond lengths. In the second Tc+1.67- site, Tc+1.67- is bonded to nine Tc+1.67- and three equivalent Pt5+ atoms to form TcTc9Pt3 cuboctahedra that share corners with eighteen equivalent TcTc9Pt3 cuboctahedra, edges with twelve TcTc12 cuboctahedra, and faces with fourteen TcTc12 cuboctahedra. All Tc–Tc bond lengths are 2.76 Å. All Tc–Pt bond lengths are 2.79 Å. Pt5+ is bonded in a 6-coordinate geometry to six equivalent Tc+1.67- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiPt by Materials Project

PtBi crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2- is bonded in a distorted body-centered cubic geometry to two equivalent Pt2- and six equivalent Bi2+ atoms. Both Pt–Pt bond lengths are 2.80 Å. All Pt–Bi bond lengths are 2.91 Å. Bi2+ is bonded in a 6-coordinate geometry to six equivalent Pt2- 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 Sc5Si7Pt9 by Materials Project

Sc5Pt9Si7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Sc+2.80+ sites. In the first Sc+2.80+ site, Sc+2.80+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are six shorter (3.23 Å) and three longer (3.33 Å) Sc–Pt bond lengths. In the second Sc+2.80+ site, Sc+2.80+ is bonded in a 6-coordinate geometry to nine Pt2- atoms. There are six shorter (3.12 Å) and three longer (3.43 Å) Sc–Pt bond lengths. In the third Sc+2.80+ site, Sc+2.80+ is bonded in a 7-coordinate geometry to seven Pt2- atoms. There are a spread of Sc–Pt bond distances ranging from 2.92–3.04 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 4-coordinate geometry to four Sc+2.80+, two equivalent Pt2-, and four Si+0.57+ atoms. Both Pt–Pt bond lengths are 2.87 Å. There are a spread of Pt–Si bond distances ranging from 2.36–2.48 Å. In the second Pt2- site, Pt2- is bonded in a 2-coordinate geometry to four Sc+2.80+, one Pt2-, and four Si+0.57+ atoms. The Pt–Pt bond length is 2.84 Å. There are a spread of Pt–Si bond distances ranging from 2.36–2.80 Å. In the third Pt2- site, Pt2- is bonded in a 12-coordinate geometry to five Sc+2.80+, three Pt2-, and four Si+0.57+ atoms. There are three shorter (2.48 Å) and one longer (2.53 Å) Pt–Si bond lengths. There are three inequivalent Si+0.57+ sites. In the first Si+0.57+ site, Si+0.57+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second Si+0.57+ site, Si+0.57+ is bonded in a 5-coordinate geometry to five Pt2- atoms. In the third Si+0.57+ site, Si+0.57+ is bonded in a trigonal planar geometry to three equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2Pt5 by Materials Project

Pt5P2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a distorted water-like geometry to four equivalent Pt2- and two equivalent P5+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.86–2.89 Å. There are one shorter (2.35 Å) and one longer (2.40 Å) Pt–P bond lengths. In the second Pt2- site, Pt2- is bonded in a 3-coordinate geometry to seven Pt2- and three equivalent P5+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.80–2.92 Å. There are a spread of Pt–P bond distances ranging from 2.33–2.62 Å. In the third Pt2- site, Pt2- is bonded in a distorted L-shaped geometry to four equivalent Pt2- and two equivalent P5+ atoms. Both Pt–P bond lengths are 2.35 Å. P5+ is bonded in a 6-coordinate geometry to six Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPt by Materials Project

PtSb is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2+ is bonded to six equivalent Sb2- atoms to form a mixture of edge, face, and corner-sharing PtSb6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Pt–Sb bond lengths are 2.80 Å. Sb2- is bonded in a 6-coordinate geometry to six equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TePt by Materials Project

PtTe is Caswellsilverite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2+ is bonded to six equivalent Te2- atoms to form a mixture of corner, edge, and face-sharing PtTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Pt–Te bond lengths are 2.84 Å. Te2- is bonded in a 6-coordinate geometry to six equivalent Pt2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4PtO6 by Materials Project

Ca4PtO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.35 Å. Pt4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pt–O bond lengths are 2.06 Å. O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Pt4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg2Pt by Materials Project

PtHg2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pt2- is bonded in a distorted body-centered cubic geometry to eight equivalent Hg1+ atoms. All Pt–Hg bond lengths are 2.84 Å. Hg1+ is bonded in a 6-coordinate geometry to four equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PtPb by Materials Project

PtPb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt2- is bonded in a distorted body-centered cubic geometry to two equivalent Pt2- and six equivalent Pb2+ atoms. Both Pt–Pt bond lengths are 2.79 Å. All Pt–Pb bond lengths are 2.89 Å. Pb2+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiPt(CN)6 by Materials Project

PtNi(CN)6 is alpha Rhenium trioxide-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pt2- is bonded in an octahedral geometry to six equivalent C3+ atoms. All Pt–C bond lengths are 2.02 Å. Ni2+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Ni–N bond lengths are 2.04 Å. C3+ is bonded in a linear geometry to one Pt2- and one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a linear geometry to one Ni2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In9Pt13 by Materials Project

Pt13In9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to four Pt2- and six In+2.89+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.92–3.03 Å. There are a spread of Pt–In bond distances ranging from 2.71–2.89 Å. In the second Pt2- site, Pt2- is bonded in a 6-coordinate geometry to three Pt2- and six In+2.89+ atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) Pt–Pt bond lengths. There are a spread of Pt–In bond distances ranging from 2.71–2.88 Å. In the third Pt2- site, Pt2- is bonded in a 4-coordinate geometry to six Pt2- and seven In+2.89+ atoms. The Pt–Pt bond length is 2.86 Å. There are a spread of Pt–In bond distances ranging from 2.82–3.32 Å. In the fourth Pt2- site, Pt2- is bonded in a 12-coordinate geometry to two equivalent Pt2- and six In+2.89+ atoms. Both Pt–Pt bond lengths are 2.84 Å. There are a spread of Pt–In bond distances ranging from 2.77–2.96 Å. In the fifth Pt2- site, Pt2- is bonded to six Pt2- and six In+2.89+ atoms to form distorted face-sharing PtIn6Pt6 cuboctahedra. There are four shorter (2.86 Å) and two longer (3.02 Å) Pt–In bond lengths. In the sixth Pt2- site, Pt2- is bonded to six Pt2- and six In+2.89+ atoms to form a mixture of distorted face and corner-sharing PtIn6Pt6 cuboctahedra. There are a spread of Pt–In bond distances ranging from 2.84–2.99 Å. There are four inequivalent In+2.89+ sites. In the first In+2.89+ site, In+2.89+ is bonded in a 10-coordinate geometry to ten Pt2- atoms. In the second In+2.89+ site, In+2.89+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. In the third In+2.89+ site, In+2.89+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. In the fourth In+2.89+ site, In+2.89+ is bonded in a body-centered cubic geometry to eight Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Pt(ClO)6 by Materials Project

Na2Pt(OCl)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to three O and three Cl atoms. There are a spread of Na–O bond distances ranging from 2.65–2.82 Å. There are a spread of Na–Cl bond distances ranging from 2.71–2.95 Å. Pt is bonded in an octahedral geometry to six Cl atoms. There are four shorter (2.35 Å) and two longer (2.36 Å) Pt–Cl bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.24 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a bent 150 degrees geometry to one Na and one Pt atom. In the second Cl site, Cl is bonded in an L-shaped geometry to one Na and one Pt atom. In the third Cl site, Cl is bonded in a water-like geometry to one Na and one Pt atom.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Python Group Additivity (pGrAdd) software for estimating species thermochemical properties

ncreasingly complex chemistry models require thermochemical data for many species often estimated from costly first-principles DFT computations. Here we introduce the Python Group Additivity software (pGrAdd) that implements comprehensive group additivity in a simple, modular, lightweight Python package that is extensible and easy to implement. It includes 6 group additivity databases for gas species and Pt(111) adsorbates allowing users to immediately compute thermochemical properties for a wide range of molecules and build new databases.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Materials Data on Nb2Pt by Materials Project

Nb2Pt is beta Uranium-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to nine Nb and six Pt atoms. There are a spread of Nb–Nb bond distances ranging from 2.78–3.30 Å. There are two shorter (2.99 Å) and four longer (3.06 Å) Nb–Pt bond lengths. In the second Nb site, Nb is bonded in a 4-coordinate geometry to one Nb and four equivalent Pt atoms. There are a spread of Nb–Pt bond distances ranging from 2.79–2.84 Å. In the third Nb site, Nb is bonded in a 7-coordinate geometry to five Nb and five Pt atoms. There are one shorter (2.57 Å) and one longer (2.62 Å) Nb–Nb bond lengths. There are a spread of Nb–Pt bond distances ranging from 2.88–2.93 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to eight Nb and four equivalent Pt atoms to form PtNb8Pt4 cuboctahedra that share corners with sixteen equivalent PtNb10Pt2 cuboctahedra, edges with two equivalent PtNb8Pt4 cuboctahedra, and faces with four equivalent PtNb10Pt2 cuboctahedra. All Pt–Pt bond lengths are 2.72 Å. In the second Pt site, Pt is bonded to ten Nb and two Pt atoms to form distorted PtNb10Pt2 cuboctahedra that share corners with eleven PtNb8Pt4 cuboctahedra, edges with three equivalent PtNb10Pt2 cuboctahedra, and faces with seven PtNb8Pt4 cuboctahedra. The Pt–Pt bond length is 2.77 Å.

36 MATERIALS SCIENCE↗