Materials Data on Ta3TiB4 by Materials Project

Abstract

TiTa3B4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Ti3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are six shorter (2.39 Å) and one longer (2.55 Å) Ti–B bond lengths. There are three inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.39–2.59 Å. In the second Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.52 Å. In the third Ta3+ site, Ta3+ is bonded in a 7-coordinate geometry to seven B3- atoms. There are a spread of Ta–B bond distances ranging from 2.40–2.59 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Ti3+, six Ta3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.89 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Ti3+, five Ta3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.87 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to four equivalent Ti3+, three Ta3+, and two equivalent B3- atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to seven Ta3+ and two equivalent B3- atoms.