Materials Data on Er4TaV7B24 by Materials Project

Abstract

Er4TaV7B24 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 10-coordinate geometry to fourteen B+1.25- atoms. There are a spread of Er–B bond distances ranging from 2.61–2.70 Å. In the second Er3+ site, Er3+ is bonded in a 10-coordinate geometry to fourteen B+1.25- atoms. There are a spread of Er–B bond distances ranging from 2.60–2.70 Å. In the third Er3+ site, Er3+ is bonded in a 12-coordinate geometry to fourteen B+1.25- atoms. There are a spread of Er–B bond distances ranging from 2.61–2.69 Å. In the fourth Er3+ site, Er3+ is bonded in a 10-coordinate geometry to fourteen B+1.25- atoms. There are a spread of Er–B bond distances ranging from 2.60–2.69 Å. Ta3+ is bonded to twelve B+1.25- atoms to form TaB12 cuboctahedra that share edges with two equivalent VB12 cuboctahedra, a faceface with one VB12 cuboctahedra, and faces with two equivalent TaB12 cuboctahedra. There are a spread of Ta–B bond distances ranging from 2.42–2.46 Å. There are seven inequivalent V+2.14+ sites. In the first V+2.14+ site, V+2.14+ is bonded in a 10-coordinate geometry to ten B+1.25- atoms. There are a spread of V–B bond distances ranging from 2.24–2.27 Å. In the second V+2.14+ site, V+2.14+ is bonded in a 10-coordinate geometry to ten B+1.25- atoms. There are a spread of V–B bond distances ranging from 2.24–2.27 Å. In the third V+2.14+ site, V+2.14+ is bonded in a 10-coordinate geometry to ten B+1.25- atoms. There are a spread of V–B bond distances ranging from 2.24–2.27 Å. In the fourth V+2.14+ site, V+2.14+ is bonded in a 10-coordinate geometry to ten B+1.25- atoms. There are a spread of V–B bond distances ranging from 2.23–2.28 Å. In the fifth V+2.14+ site, V+2.14+ is bonded to twelve B+1.25- atoms to form VB12 cuboctahedra that share edges with two equivalent TaB12 cuboctahedra, a faceface with one TaB12 cuboctahedra, and faces with two equivalent VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.44 Å. In the sixth V+2.14+ site, V+2.14+ is bonded to twelve B+1.25- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.43 Å. In the seventh V+2.14+ site, V+2.14+ is bonded to twelve B+1.25- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.38–2.43 Å. There are twenty-four inequivalent B+1.25- sites. In the first B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. There is one shorter (1.78 Å) and two longer (1.79 Å) B–B bond length. In the second B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There are a spread of B–B bond distances ranging from 1.73–1.81 Å. In the third B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is two shorter (1.76 Å) and one longer (1.81 Å) B–B bond length. In the fourth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is two shorter (1.76 Å) and one longer (1.79 Å) B–B bond length. In the fifth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. There is one shorter (1.72 Å) and one longer (1.78 Å) B–B bond length. In the sixth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.70 Å) and one longer (1.79 Å) B–B bond length. In the seventh B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.69 Å) and one longer (1.80 Å) B–B bond length. In the eighth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.69 Å) and one longer (1.80 Å) B–B bond length. In the ninth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.77 Å. In the tenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.77 Å. In the eleventh B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.77 Å. In the twelfth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.80 Å. In the thirteenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.76 Å) and one longer (1.84 Å) B–B bond length. In the fourteenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.76 Å) and one longer (1.84 Å) B–B bond length. In the fifteenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. There is one shorter (1.74 Å) and one longer (1.83 Å) B–B bond length. In the sixteenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the seventeenth B+1.25- site, B+1.25- is bonded in a 3-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.77 Å. In the eighteenth B+1.25- site, B+1.25- is bonded in a 3-coordinate geometry to two equivalent Er3+, four V+2.14+, and three B+1.25- atoms. In the nineteenth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.81 Å. In the twentieth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to two equivalent Er3+, two equivalent Ta3+, two equivalent V+2.14+, and three B+1.25- atoms. In the twenty-first B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to four Er3+, two equivalent V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.79 Å. In the twenty-second B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to four Er3+, two equivalent V+2.14+, and three B+1.25- atoms. In the twenty-third B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to four Er3+, two equivalent V+2.14+, and three B+1.25- atoms. The B–B bond length is 1.79 Å. In the twenty-fourth B+1.25- site, B+1.25- is bonded in a 9-coordinate geometry to four Er3+, two equivalent V+2.14+, and three B+1.25- atoms.