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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Zn(BIr)2 by Materials Project

Zn(IrB)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.67 Å. All Ir–B bond lengths are 2.16 Å. Zn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. B is bonded in a 8-coordinate geometry to four equivalent Ir and four equivalent B atoms. All B–B bond lengths are 2.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2BIr2 by Materials Project

Ir2Zn2B crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to seven Zn and two equivalent B atoms. There are a spread of Ir–Zn bond distances ranging from 2.61–2.78 Å. Both Ir–B bond lengths are 2.16 Å. In the second Ir site, Ir is bonded in a 2-coordinate geometry to eight Zn and two equivalent B atoms. There are four shorter (2.70 Å) and four longer (2.98 Å) Ir–Zn bond lengths. Both Ir–B bond lengths are 2.15 Å. In the third Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.71 Å. All Ir–B bond lengths are 2.23 Å. In the fourth Ir site, Ir is bonded in a 8-coordinate geometry to four Zn and four B atoms. There are two shorter (2.70 Å) and two longer (2.78 Å) Ir–Zn bond lengths. All Ir–B bond lengths are 2.22 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six Ir, five Zn, and one B atom to form a mixture of distorted face and corner-sharing ZnZn5BIr6 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.68–2.84 Å. The Zn–B bond length is 2.68 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to five Ir, seven Zn, and one B atom. There are a spread of Zn–Zn bond distances ranging from 2.75–2.95 Å. The Zn–B bond length is 2.70 Å. In the third Zn site, Zn is bonded in a 4-coordinate geometry to eight Ir, four Zn, and two equivalent B atoms. Both Zn–Zn bond lengths are 2.84 Å. Both Zn–B bond lengths are 2.80 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to four equivalent Ir and six Zn atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Ir and two Zn atoms. In the second B site, B is bonded in a 6-coordinate geometry to six Ir and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnB3Ir4 by Materials Project

Ir4ZnB3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.80 Å. All Ir–B bond lengths are 2.19 Å. In the second Ir site, Ir is bonded to six B atoms to form a mixture of distorted face, edge, and corner-sharing IrB6 pentagonal pyramids. All Ir–B bond lengths are 2.24 Å. In the third Ir site, Ir is bonded in a 4-coordinate geometry to four B atoms. There are two shorter (2.13 Å) and two longer (2.16 Å) Ir–B bond lengths. In the fourth Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.81 Å. All Ir–B bond lengths are 2.22 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to eight equivalent Ir and four equivalent Zn atoms to form distorted ZnZn4Ir8 cuboctahedra that share corners with four equivalent ZnZn4Ir8 cuboctahedra, corners with eight equivalent BIr6 pentagonal pyramids, edges with eight equivalent BIr6 pentagonal pyramids, faces with eight equivalent ZnZn4Ir8 cuboctahedra, and faces with two equivalent BIr6 pentagonal pyramids. There are two shorter (2.81 Å) and two longer (2.85 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to eight equivalent Ir atoms. There are three inequivalent B sites. In the first B site, B is bonded to six Ir atoms to form distorted BIr6 pentagonal pyramids that share corners with four equivalent ZnZn4Ir8 cuboctahedra, corners with eight BIr6 pentagonal pyramids, edges with four equivalent ZnZn4Ir8 cuboctahedra, edges with two equivalent BIr6 pentagonal pyramids, a faceface with one ZnZn4Ir8 cuboctahedra, and faces with two equivalent BIr6 pentagonal pyramids. In the second B site, B is bonded to six Ir atoms to form a mixture of distorted face, edge, and corner-sharing BIr6 pentagonal pyramids. In the third B site, B is bonded to six Ir atoms to form a mixture of distorted face, edge, and corner-sharing BIr6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn5B3Ir7 by Materials Project

Ir7Zn5B3 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. there are five inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to six Zn atoms. There are a spread of Ir–Zn bond distances ranging from 2.54–3.00 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to two equivalent Zn and four B atoms. Both Ir–Zn bond lengths are 2.86 Å. There are two shorter (2.18 Å) and two longer (2.20 Å) Ir–B bond lengths. In the third Ir site, Ir is bonded in a 8-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.79 Å. All Ir–B bond lengths are 2.20 Å. In the fourth Ir site, Ir is bonded in a 12-coordinate geometry to ten Zn atoms. There are six shorter (2.63 Å) and four longer (2.66 Å) Ir–Zn bond lengths. In the fifth Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.70 Å. All Ir–B bond lengths are 2.25 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to eight Ir and four Zn atoms. There are two shorter (2.62 Å) and two longer (2.82 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to six Ir and one Zn atom. In the third Zn site, Zn is bonded in a 6-coordinate geometry to six Ir and two equivalent Zn atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Ir atoms. In the second B site, B is bonded in a distorted rectangular see-saw-like geometry to four equivalent Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn6B5Ir11 by Materials Project

Ir11Zn6B5 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Ir sites. In the first Ir site, Ir is bonded in a 4-coordinate geometry to four Zn and four B atoms. There are two shorter (2.81 Å) and two longer (2.82 Å) Ir–Zn bond lengths. There are two shorter (2.20 Å) and two longer (2.26 Å) Ir–B bond lengths. In the second Ir site, Ir is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Ir–Zn bond distances ranging from 2.66–2.73 Å. Both Ir–B bond lengths are 2.15 Å. In the third Ir site, Ir is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Ir–Zn bond distances ranging from 2.65–2.69 Å. Both Ir–B bond lengths are 2.20 Å. In the fourth Ir site, Ir is bonded in a 6-coordinate geometry to four Zn and four B atoms. There are two shorter (2.73 Å) and two longer (3.07 Å) Ir–Zn bond lengths. There are two shorter (2.22 Å) and two longer (2.23 Å) Ir–B bond lengths. In the fifth Ir site, Ir is bonded in a 2-coordinate geometry to four Zn and two equivalent B atoms. There are two shorter (2.67 Å) and two longer (2.86 Å) Ir–Zn bond lengths. Both Ir–B bond lengths are 2.14 Å. In the sixth Ir site, Ir is bonded in a 2-coordinate geometry to four equivalent Zn and two equivalent B atoms. All Ir–Zn bond lengths are 2.70 Å. Both Ir–B bond lengths are 2.11 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to eight Ir, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.55 Å. Both Zn–B bond lengths are 2.67 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to eight Ir and one Zn atom. In the third Zn site, Zn is bonded in a body-centered cubic geometry to eight Ir atoms. In the fourth Zn site, Zn is bonded in a distorted body-centered cubic geometry to eight Ir atoms. In the fifth Zn site, Zn is bonded in a 9-coordinate geometry to ten Ir, two equivalent Zn, and two B atoms. Both Zn–Zn bond lengths are 2.89 Å. There are one shorter (2.68 Å) and one longer (2.76 Å) Zn–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six Ir and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Ir and one Zn atom. In the third B site, B is bonded in a 6-coordinate geometry to six Ir and two equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn6B6Ir11 by Materials Project

Ir11Zn6B6 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a distorted body-centered cubic geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.78 Å. All Ir–B bond lengths are 2.22 Å. In the second Ir site, Ir is bonded in a 4-coordinate geometry to four equivalent Zn and four equivalent B atoms. All Ir–Zn bond lengths are 2.85 Å. All Ir–B bond lengths are 2.22 Å. In the third Ir site, Ir is bonded in a 6-coordinate geometry to two equivalent Zn and four B atoms. Both Ir–Zn bond lengths are 2.72 Å. There are two shorter (2.18 Å) and two longer (2.23 Å) Ir–B bond lengths. In the fourth Ir site, Ir is bonded in a distorted body-centered cubic geometry to six Zn and two equivalent B atoms. There are a spread of Ir–Zn bond distances ranging from 2.67–2.70 Å. Both Ir–B bond lengths are 2.14 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. In the second Zn site, Zn is bonded to eight equivalent Ir and two equivalent B atoms to form distorted face-sharing ZnB2Ir8 cuboctahedra. Both Zn–B bond lengths are 2.64 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to eight Ir, one Zn, and two equivalent B atoms. The Zn–Zn bond length is 2.56 Å. Both Zn–B bond lengths are 2.69 Å. In the fourth Zn site, Zn is bonded in a 12-coordinate geometry to six Ir atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Ir and one Zn atom. In the second B site, B is bonded in a 6-coordinate geometry to six Ir and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn5B3Ir7 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗