Materials Data on Ti13Sb3 by Materials Project

Abstract

Ti13Sb3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded to ten Ti and two equivalent Sb atoms to form distorted TiTi10Sb2 cuboctahedra that share corners with eighteen TiTi10Sb2 cuboctahedra, edges with six SbTi12 cuboctahedra, edges with twelve TiTi9Sb3 cuboctahedra, faces with two equivalent SbTi12 cuboctahedra, and faces with eighteen TiTi10Sb2 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.82–2.93 Å. Both Ti–Sb bond lengths are 2.93 Å. In the second Ti site, Ti is bonded to eight Ti and four Sb atoms to form distorted TiTi8Sb4 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with four equivalent SbTi12 cuboctahedra, edges with fourteen TiTi9Sb3 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi8Sb4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.89–3.04 Å. There are two shorter (2.91 Å) and two longer (2.92 Å) Ti–Sb bond lengths. In the third Ti site, Ti is bonded to nine Ti and three Sb atoms to form distorted TiTi9Sb3 cuboctahedra that share corners with two equivalent SbTi12 cuboctahedra, corners with sixteen TiTi10Sb2 cuboctahedra, edges with five SbTi12 cuboctahedra, edges with thirteen TiTi10Sb2 cuboctahedra, faces with three SbTi12 cuboctahedra, and faces with seventeen TiTi10Sb2 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.80–3.03 Å. There are two shorter (2.92 Å) and one longer (3.00 Å) Ti–Sb bond lengths. In the fourth Ti site, Ti is bonded to nine Ti and three Sb atoms to form distorted TiTi9Sb3 cuboctahedra that share corners with two equivalent SbTi12 cuboctahedra, corners with sixteen TiTi10Sb2 cuboctahedra, edges with five SbTi12 cuboctahedra, edges with thirteen TiTi10Sb2 cuboctahedra, faces with three SbTi12 cuboctahedra, and faces with seventeen TiTi10Sb2 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–2.94 Å. There are two shorter (2.95 Å) and one longer (3.02 Å) Ti–Sb bond lengths. In the fifth Ti site, Ti is bonded to ten Ti and two equivalent Sb atoms to form distorted TiTi10Sb2 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with six SbTi12 cuboctahedra, edges with twelve TiTi9Sb3 cuboctahedra, faces with two equivalent SbTi12 cuboctahedra, and faces with eighteen TiTi10Sb2 cuboctahedra. There are four shorter (2.90 Å) and two longer (2.94 Å) Ti–Ti bond lengths. Both Ti–Sb bond lengths are 2.91 Å. In the sixth Ti site, Ti is bonded to eight Ti and four Sb atoms to form distorted TiTi8Sb4 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with two equivalent SbTi12 cuboctahedra, edges with sixteen TiTi9Sb3 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi10Sb2 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.97 Å) Ti–Ti bond lengths. There are two shorter (2.91 Å) and two longer (2.92 Å) Ti–Sb bond lengths. In the seventh Ti site, Ti is bonded to ten Ti and two Sb atoms to form distorted TiTi10Sb2 cuboctahedra that share corners with four SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with four SbTi12 cuboctahedra, edges with fourteen TiTi10Sb2 cuboctahedra, faces with two SbTi12 cuboctahedra, and faces with eighteen TiTi10Sb2 cuboctahedra. There are one shorter (2.91 Å) and three longer (2.92 Å) Ti–Ti bond lengths. There are one shorter (2.93 Å) and one longer (2.96 Å) Ti–Sb bond lengths. In the eighth Ti site, Ti is bonded to eight Ti and four Sb atoms to form distorted TiTi8Sb4 cuboctahedra that share corners with four SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with four SbTi12 cuboctahedra, edges with fourteen TiTi10Sb2 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi8Sb4 cuboctahedra. There are one shorter (2.84 Å) and one longer (2.99 Å) Ti–Ti bond lengths. There are two shorter (2.92 Å) and two longer (2.94 Å) Ti–Sb bond lengths. In the ninth Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with eighteen TiTi8Sb4 cuboctahedra, faces with six SbTi12 cuboctahedra, and faces with fourteen TiTi10Sb2 cuboctahedra. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to twelve Ti atoms to form SbTi12 cuboctahedra that share corners with two equivalent SbTi12 cuboctahedra, corners with sixteen TiTi8Sb4 cuboctahedra, edges with eighteen TiTi10Sb2 cuboctahedra, faces with eight SbTi12 cuboctahedra, and faces with twelve TiTi8Sb4 cuboctahedra. In the second Sb site, Sb is bonded to twelve Ti atoms to form SbTi12 cuboctahedra that share corners with six SbTi12 cuboctahedra, corners with twelve TiTi10Sb2 cuboctahedra, edges with eighteen TiTi8Sb4 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi10Sb2 cuboctahedra. In the third Sb site, Sb is bonded to twelve Ti atoms to form SbTi12 cuboctahedra that share corners with six SbTi12 cuboctahedra, corners with twelve TiTi8Sb4 cuboctahedra, edges with eighteen TiTi10Sb2 cuboctahedra, faces with six SbTi12 cuboctahedra, and faces with fourteen TiTi8Sb4 cuboctahedra.