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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on ZrSb by Materials Project

ZrSb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr3+ sites. In the first Zr3+ site, Zr3+ is bonded to five Sb3- atoms to form ZrSb5 trigonal bipyramids that share corners with eight equivalent ZrSb7 pentagonal bipyramids, corners with six equivalent ZrSb5 trigonal bipyramids, edges with four equivalent ZrSb7 pentagonal bipyramids, and faces with two equivalent ZrSb7 pentagonal bipyramids. There are a spread of Zr–Sb bond distances ranging from 2.87–3.04 Å. In the second Zr3+ site, Zr3+ is bonded to seven Sb3- atoms to form distorted ZrSb7 pentagonal bipyramids that share corners with six equivalent ZrSb7 pentagonal bipyramids, corners with four equivalent ZrSb5 trigonal bipyramids, edges with five equivalent ZrSb7 pentagonal bipyramids, edges with two equivalent ZrSb5 trigonal bipyramids, faces with three equivalent ZrSb7 pentagonal bipyramids, and a faceface with one ZrSb5 trigonal bipyramid. There are a spread of Zr–Sb bond distances ranging from 2.96–3.13 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven Zr3+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Zr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Sb3 by Materials Project

Zr5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.90–3.12 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sb atoms. All Zr–Sb bond lengths are 3.01 Å. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Sb by Materials Project

Zr2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Zr and four equivalent Sb atoms. All Zr–Zr bond lengths are 2.93 Å. All Zr–Sb bond lengths are 3.03 Å. In the second Zr site, Zr is bonded to five equivalent Sb atoms to form a mixture of distorted edge and corner-sharing ZrSb5 square pyramids. There are one shorter (2.94 Å) and four longer (2.99 Å) Zr–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Sb3 by Materials Project

Zr5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Zr sites. In the first Zr site, Zr is bonded to five Sb atoms to form distorted ZrSb5 square pyramids that share corners with four equivalent ZrSb6 octahedra, edges with two equivalent ZrSb5 square pyramids, and faces with two equivalent ZrSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of Zr–Sb bond distances ranging from 2.94–3.00 Å. In the second Zr site, Zr is bonded to six Sb atoms to form distorted ZrSb6 octahedra that share corners with six equivalent ZrSb6 octahedra, corners with four equivalent ZrSb5 square pyramids, and faces with two equivalent ZrSb5 square pyramids. The corner-sharing octahedra tilt angles range from 30–47°. There are a spread of Zr–Sb bond distances ranging from 2.90–3.15 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.84–3.16 Å. In the fourth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.86–3.16 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 8-coordinate geometry to eight Zr atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr5Sb4 by Materials Project

Zr5Sb4 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr+2.40+ sites. In the first Zr+2.40+ site, Zr+2.40+ is bonded to seven Sb3- atoms to form distorted ZrSb7 pentagonal bipyramids that share corners with eight equivalent ZrSb6 octahedra, corners with eight equivalent ZrSb7 pentagonal bipyramids, edges with two equivalent ZrSb7 pentagonal bipyramids, faces with four equivalent ZrSb6 octahedra, and faces with six equivalent ZrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Zr–Sb bond distances ranging from 2.90–3.13 Å. In the second Zr+2.40+ site, Zr+2.40+ is bonded to six equivalent Sb3- atoms to form distorted ZrSb6 octahedra that share corners with six equivalent ZrSb6 octahedra, corners with twelve equivalent ZrSb7 pentagonal bipyramids, edges with three equivalent ZrSb6 octahedra, faces with two equivalent ZrSb6 octahedra, and faces with six equivalent ZrSb7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. All Zr–Sb bond lengths are 3.12 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six equivalent Zr+2.40+ atoms to form distorted face-sharing SbZr6 octahedra. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSb by Materials Project

ZrSb is alpha-derived structured and crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Zr3+ is bonded in a 7-coordinate geometry to seven equivalent Sb3- atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.14 Å. Sb3- is bonded in a 7-coordinate geometry to seven equivalent Zr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSb2 by Materials Project

ZrSb2 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 3.02–3.07 Å. In the second Zr4+ site, Zr4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.50 Å. There are four inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three Zr4+ and three Sb2- atoms. There are one shorter (2.94 Å) and two longer (3.11 Å) Sb–Sb bond lengths. In the second Sb2- site, Sb2- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Zr4+ and two equivalent Sb2- atoms. In the fourth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Zr4+ atoms.

36 MATERIALS SCIENCE↗