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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ti2Be17 by Materials Project

Be17Ti2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded in a 1-coordinate geometry to thirteen Be and one Ti atom. There are a spread of Be–Be bond distances ranging from 2.12–2.41 Å. The Be–Ti bond length is 2.55 Å. In the second Be site, Be is bonded in a 12-coordinate geometry to ten Be and two equivalent Ti atoms. There are four shorter (2.11 Å) and four longer (2.14 Å) Be–Be bond lengths. Both Be–Ti bond lengths are 2.79 Å. In the third Be site, Be is bonded to ten Be and two equivalent Ti atoms to form a mixture of distorted face, edge, and corner-sharing BeTi2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.17–2.25 Å. Both Be–Ti bond lengths are 2.60 Å. In the fourth Be site, Be is bonded in a 12-coordinate geometry to nine Be and three equivalent Ti atoms. Both Be–Be bond lengths are 2.10 Å. There are a spread of Be–Ti bond distances ranging from 2.66–2.81 Å. Ti is bonded in a 1-coordinate geometry to nineteen Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBe by Materials Project

TiBe is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Be is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. All Be–Ti bond lengths are 2.54 Å. Ti is bonded in a body-centered cubic geometry to eight equivalent Be atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBe12 by Materials Project

Be12Ti crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent Be sites. In the first Be site, Be is bonded to nine Be and three equivalent Ti atoms to form BeTi3Be9 cuboctahedra that share corners with fifteen BeTi3Be9 cuboctahedra, corners with three equivalent TiBe20 hexagonal bipyramids, edges with six equivalent BeTi3Be9 cuboctahedra, faces with twenty-one BeTi3Be9 cuboctahedra, and faces with three equivalent TiBe20 hexagonal bipyramids. There are six shorter (2.14 Å) and three longer (2.44 Å) Be–Be bond lengths. All Be–Ti bond lengths are 2.44 Å. In the second Be site, Be is bonded in a 9-coordinate geometry to nine Be atoms. There are six shorter (2.26 Å) and three longer (2.44 Å) Be–Be bond lengths. In the third Be site, Be is bonded in a 8-coordinate geometry to seven Be and one Ti atom. There are one shorter (2.24 Å) and six longer (2.25 Å) Be–Be bond lengths. The Be–Ti bond length is 2.55 Å. In the fourth Be site, Be is bonded to ten Be and two equivalent Ti atoms to form distorted BeTi2Be10 cuboctahedra that share corners with eighteen BeTi3Be9 cuboctahedra, edges with seven equivalent BeTi2Be10 cuboctahedra, faces with fifteen BeTi3Be9 cuboctahedra, and faces with four equivalent TiBe20 hexagonal bipyramids. All Be–Be bond lengths are 2.11 Å. Both Be–Ti bond lengths are 2.75 Å. Ti is bonded to twenty Be atoms to form distorted TiBe20 hexagonal bipyramids that share corners with six equivalent BeTi3Be9 cuboctahedra, faces with thirty BeTi3Be9 cuboctahedra, and faces with six equivalent TiBe20 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBe2 by Materials Project

TiBe2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Be is bonded to six equivalent Be and six equivalent Ti atoms to form a mixture of edge, face, and corner-sharing BeTi6Be6 cuboctahedra. All Be–Be bond lengths are 2.27 Å. All Be–Ti bond lengths are 2.67 Å. Ti is bonded in a 12-coordinate geometry to twelve equivalent Be and four equivalent Ti atoms. All Ti–Ti bond lengths are 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Be by Materials Project

BeTi3 is alpha Samarium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Be is bonded to twelve equivalent Ti atoms to form BeTi12 cuboctahedra that share corners with six equivalent BeTi12 cuboctahedra, corners with twelve equivalent TiTi8Be4 cuboctahedra, edges with eighteen equivalent TiTi8Be4 cuboctahedra, faces with eight equivalent BeTi12 cuboctahedra, and faces with twelve equivalent TiTi8Be4 cuboctahedra. There are six shorter (2.71 Å) and six longer (2.78 Å) Be–Ti bond lengths. Ti is bonded to four equivalent Be and eight equivalent Ti atoms to form TiTi8Be4 cuboctahedra that share corners with four equivalent BeTi12 cuboctahedra, corners with fourteen equivalent TiTi8Be4 cuboctahedra, edges with six equivalent BeTi12 cuboctahedra, edges with twelve equivalent TiTi8Be4 cuboctahedra, faces with four equivalent BeTi12 cuboctahedra, and faces with sixteen equivalent TiTi8Be4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.65–2.90 Å.

36 MATERIALS SCIENCE↗