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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LaBPt2 by Materials Project

LaPt2B crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. La3+ is bonded to eight equivalent Pt and four equivalent B3- atoms to form a mixture of edge, corner, and face-sharing LaB4Pt8 cuboctahedra. There are four shorter (3.15 Å) and four longer (3.16 Å) La–Pt bond lengths. All La–B bond lengths are 3.09 Å. Pt is bonded in a distorted bent 120 degrees geometry to four equivalent La3+ and two equivalent B3- atoms. Both Pt–B bond lengths are 2.14 Å. B3- is bonded in a 4-coordinate geometry to four equivalent La3+ and four equivalent Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaBPt3 by Materials Project

LaPt3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent Pt2- atoms to form LaPt12 cuboctahedra that share corners with twelve equivalent LaPt12 cuboctahedra, faces with six equivalent LaPt12 cuboctahedra, and faces with eight equivalent BPt6 octahedra. All La–Pt bond lengths are 3.13 Å. Pt2- is bonded to four equivalent La3+ and two equivalent B3+ atoms to form a mixture of distorted edge, face, and corner-sharing PtLa4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Pt–B bond lengths are 2.22 Å. B3+ is bonded to six equivalent Pt2- atoms to form BPt6 octahedra that share corners with six equivalent BPt6 octahedra and faces with eight equivalent LaPt12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaBPt4 by Materials Project

LaPt4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a hexagonal planar geometry to six equivalent Pt atoms. All La–Pt bond lengths are 3.20 Å. In the second La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve equivalent Pt and six equivalent B3- atoms. All La–Pt bond lengths are 3.17 Å. All La–B bond lengths are 3.20 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to three equivalent La3+ and nine Pt atoms. There are six shorter (2.83 Å) and three longer (3.20 Å) Pt–Pt bond lengths. In the second Pt site, Pt is bonded in a distorted L-shaped geometry to two equivalent La3+, two equivalent Pt, and two equivalent B3- atoms. Both Pt–B bond lengths are 2.22 Å. B3- is bonded in a 6-coordinate geometry to three equivalent La3+ and six equivalent Pt atoms.

36 MATERIALS SCIENCE↗