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All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Materials Data on ScBIr3 by Materials Project

ScIr3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Ir atoms to form ScIr12 cuboctahedra that share corners with twelve equivalent ScIr12 cuboctahedra, faces with six equivalent ScIr12 cuboctahedra, and faces with eight equivalent BIr6 octahedra. All Sc–Ir bond lengths are 2.93 Å. Ir is bonded to four equivalent Sc and two equivalent B atoms to form a mixture of distorted corner, edge, and face-sharing IrSc4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Ir–B bond lengths are 2.08 Å. B is bonded to six equivalent Ir atoms to form BIr6 octahedra that share corners with six equivalent BIr6 octahedra and faces with eight equivalent ScIr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScB4Ir3 by Materials Project

ScIr3B4 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Sc3+ is bonded in a 9-coordinate geometry to nine equivalent B3- atoms. There are three shorter (2.60 Å) and six longer (2.61 Å) Sc–B bond lengths. Ir3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Ir–B bond distances ranging from 2.16–2.44 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to three equivalent Sc3+, four equivalent Ir3+, and two equivalent B3- atoms. Both B–B bond lengths are 2.17 Å. In the second B3- site, B3- is bonded in a body-centered cubic geometry to six equivalent Ir3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Sc2B6Ir by Materials Project

Sc2IrB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Ir and fourteen B atoms. There are one shorter (3.00 Å) and two longer (3.07 Å) Sc–Ir bond lengths. There are a spread of Sc–B bond distances ranging from 2.60–2.75 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to two equivalent Ir and twelve B atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Sc–Ir bond lengths. There are a spread of Sc–B bond distances ranging from 2.48–2.53 Å. Ir is bonded in a 12-coordinate geometry to five Sc and ten B atoms. There are a spread of Ir–B bond distances ranging from 2.28–2.33 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to six Sc and three B atoms. There are a spread of B–B bond distances ranging from 1.73–1.96 Å. In the second B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Ir, and three B atoms. There is one shorter (1.74 Å) and one longer (1.79 Å) B–B bond length. In the third B site, B is bonded in a 9-coordinate geometry to four equivalent Sc, two equivalent Ir, and three B atoms. There are a spread of B–B bond distances ranging from 1.72–1.80 Å. In the fourth B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Ir, and three B atoms. The B–B bond length is 1.74 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Ir, and three B atoms. The B–B bond length is 1.83 Å. In the sixth B site, B is bonded in a 9-coordinate geometry to four Sc, two equivalent Ir, and three B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScB2Ir3 by Materials Project

ScIr3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to two equivalent Sc, twelve equivalent Ir, and six equivalent B atoms. Both Sc–Sc bond lengths are 3.06 Å. All Sc–Ir bond lengths are 3.13 Å. All Sc–B bond lengths are 3.16 Å. Ir is bonded in a distorted square co-planar geometry to four equivalent Sc and four equivalent B atoms. All Ir–B bond lengths are 2.20 Å. B is bonded in a 6-coordinate geometry to three equivalent Sc and six equivalent Ir atoms.

36 MATERIALS SCIENCE↗