DOI: 10.17188/1701320
title: Materials Data on Lu4V5B18 by Materials Project

description: Lu4V5B18 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.62–2.66 Å. In the second Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.62–2.71 Å. In the third Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.62–2.71 Å. In the fourth Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.62–2.66 Å. In the fifth Lu3+ site, Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.61–2.72 Å. In the sixth Lu3+ site, Lu3+ is bonded in a 2-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.61–2.72 Å. In the seventh Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.59–2.71 Å. In the eighth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.59–2.71 Å. In the ninth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.71 Å. In the tenth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.59–2.71 Å. In the eleventh Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.71 Å. In the twelfth Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B+1.33- atoms. There are a spread of Lu–B bond distances ranging from 2.60–2.72 Å. In the thirteenth Lu3+ site, Lu3+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.47–2.50 Å. In the fourteenth Lu3+ site, Lu3+ is bonded to twelve B+1.33- atoms to form LuB12 cuboctahedra that share edges with two equivalent VB12 cuboctahedra, a faceface with one VB12 cuboctahedra, and faces with two equivalent LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.47–2.51 Å. In the fifteenth Lu3+ site, Lu3+ is bonded to twelve B+1.33- atoms to form LuB12 cuboctahedra that share edges with two equivalent VB12 cuboctahedra, a faceface with one VB12 cuboctahedra, and faces with two equivalent LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.46–2.51 Å. In the sixteenth Lu3+ site, Lu3+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.47–2.50 Å. There are twenty inequivalent V+2.40+ sites. In the first V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.22–2.30 Å. In the second V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.22–2.29 Å. In the third V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.22–2.29 Å. In the fourth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.22–2.30 Å. In the fifth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.29 Å. In the sixth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.29 Å. In the seventh V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.30 Å. In the eighth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.24–2.29 Å. In the ninth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.24–2.29 Å. In the tenth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.24–2.29 Å. In the eleventh V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.28 Å. In the twelfth V+2.40+ site, V+2.40+ is bonded in a 10-coordinate geometry to ten B+1.33- atoms. There are a spread of V–B bond distances ranging from 2.25–2.28 Å. In the thirteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form VB12 cuboctahedra that share edges with two equivalent LuB12 cuboctahedra, a faceface with one LuB12 cuboctahedra, and faces with two equivalent VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.41–2.44 Å. In the fourteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form VB12 cuboctahedra that share edges with two equivalent LuB12 cuboctahedra, a faceface with one LuB12 cuboctahedra, and faces with two equivalent VB12 cuboctahedra. There are two shorter (2.41 Å) and ten longer (2.43 Å) V–B bond lengths. In the fifteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.45 Å. In the sixteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.40–2.45 Å. In the seventeenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.45 Å. In the eighteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.39–2.45 Å. In the nineteenth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.40–2.44 Å. In the twentieth V+2.40+ site, V+2.40+ is bonded to twelve B+1.33- atoms to form a mixture of edge and face-sharing VB12 cuboctahedra. There are a spread of V–B bond distances ranging from 2.40–2.44 Å. There are seventy-two inequivalent B+1.33- sites. In the first B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.75 Å) and two longer (1.76 Å) B–B bond length. In the second B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.74–1.76 Å. In the third B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.75–1.77 Å. In the fourth B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the fifth B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the sixth B+1.33- site, B+1.33- is bonded in a 3-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.74 Å) and one longer (1.75 Å) B–B bond length. In the seventh B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to six Lu3+ and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.80–1.97 Å. In the eighth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.72–1.87 Å. In the ninth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.72–1.88 Å. In the tenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to six Lu3+ and three B+1.33- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the eleventh B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There is one shorter (1.72 Å) and one longer (1.88 Å) B–B bond length. In the twelfth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There is one shorter (1.71 Å) and one longer (1.88 Å) B–B bond length. In the thirteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.77–1.83 Å. In the fourteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.77–1.83 Å. In the fifteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There is two shorter (1.78 Å) and one longer (1.84 Å) B–B bond length. In the sixteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.77–1.83 Å. In the seventeenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.71–1.80 Å. In the eighteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.71–1.80 Å. In the nineteenth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the twentieth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the twenty-first B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the twenty-second B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.79 Å. In the twenty-third B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There is one shorter (1.70 Å) and two longer (1.79 Å) B–B bond length. In the twenty-fourth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to two equivalent Lu3+, four V+2.40+, and three B+1.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.79 Å. In the twenty-fifth B+1.33- site, B+1.33- is bonded in a 9-coordinate geometry to four Lu3+,