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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca5Sb3 by Materials Project

Ca5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six equivalent Sb atoms to form a mixture of distorted edge, face, and corner-sharing CaSb6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ca–Sb bond lengths are 3.31 Å. In the second Ca site, Ca is bonded in a 3-coordinate geometry to five equivalent Sb atoms. There are a spread of Ca–Sb bond distances ranging from 3.11–3.71 Å. Sb is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Sb3 by Materials Project

Ca5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 4-coordinate geometry to five Sb atoms. There are a spread of Ca–Sb bond distances ranging from 3.06–3.77 Å. In the second Ca site, Ca is bonded to five Sb atoms to form a mixture of distorted edge, corner, and face-sharing CaSb5 square pyramids. There are a spread of Ca–Sb bond distances ranging from 3.19–3.38 Å. In the third Ca site, Ca is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Ca–Sb bond distances ranging from 3.09–3.45 Å. In the fourth Ca site, Ca is bonded to five Sb atoms to form a mixture of distorted edge, corner, and face-sharing CaSb5 square pyramids. There are a spread of Ca–Sb bond distances ranging from 3.23–3.29 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Ca atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSb2 by Materials Project

CaSb2 is Zirconium Disilicide structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ca2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ca–Sb bond distances ranging from 3.27–3.78 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to four equivalent Ca2+ and four equivalent Sb1- atoms. There are two shorter (3.00 Å) and two longer (3.41 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 4-coordinate geometry to six equivalent Ca2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Sb by Materials Project

Ca2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to five equivalent Sb atoms to form a mixture of distorted corner and edge-sharing CaSb5 square pyramids. There are one shorter (3.18 Å) and four longer (3.45 Å) Ca–Sb bond lengths. In the second Ca site, Ca is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Ca–Sb bond lengths are 3.30 Å. Sb is bonded in a 9-coordinate geometry to nine Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Sb2 by Materials Project

Ca3Sb2 is High-temperature superconductor-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one antimony molecule and one Ca3Sb framework. In the Ca3Sb framework, Ca2+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Ca–Sb bond lengths are 2.89 Å. Sb3- is bonded to six equivalent Ca2+ atoms to form corner-sharing SbCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗