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DOE OSTI2020

Materials Data on Lu2B6Os by Materials Project

Lu2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Lu–B bond distances ranging from 2.68–2.78 Å. In the second Lu3+ site, Lu3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.56–2.59 Å. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.32–2.38 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.77–1.80 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.82 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.78 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Lu3+ and three B2- atoms. The B–B bond length is 2.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2ReB6 by Materials Project

Ho2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Ho–B bond distances ranging from 2.74–2.83 Å. In the second Ho3+ site, Ho3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing HoB12 cuboctahedra. There are a spread of Ho–B bond distances ranging from 2.59–2.62 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.36–2.41 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Ho3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.84–1.95 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Ho3+, two equivalent Re6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.80–1.83 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.81 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.85 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Re6+, and three B2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2B6Ru by Materials Project

Er2RuB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Er–B bond distances ranging from 2.71–2.80 Å. In the second Er3+ site, Er3+ is bonded to twelve B2- atoms to form a mixture of face and edge-sharing ErB12 cuboctahedra. There are a spread of Er–B bond distances ranging from 2.58–2.61 Å. Ru6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Ru–B bond distances ranging from 2.33–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Er3+, two equivalent Ru6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.85 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ru6+, and three B2- atoms. Both B–B bond lengths are 1.79 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ru6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Er3+ and three B2- atoms. The B–B bond length is 2.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2B6Ru by Materials Project

Dy2RuB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Dy–B bond distances ranging from 2.73–2.81 Å. In the second Dy3+ site, Dy3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing DyB12 cuboctahedra. There are a spread of Dy–B bond distances ranging from 2.60–2.63 Å. Ru6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Ru–B bond distances ranging from 2.34–2.41 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Ru6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Ru6+, and three B2- atoms. Both B–B bond lengths are 1.81 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.88 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Ru6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Dy3+ and three B2- atoms. The B–B bond length is 2.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Pu2B6Ru by Materials Project

Pu2RuB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Pu+3.50+ sites. In the first Pu+3.50+ site, Pu+3.50+ is bonded in a 2-coordinate geometry to fourteen B2- atoms. There are a spread of Pu–B bond distances ranging from 2.60–2.78 Å. In the second Pu+3.50+ site, Pu+3.50+ is bonded in a 12-coordinate geometry to one Pu+3.50+ and twelve B2- atoms. The Pu–Pu bond length is 2.58 Å. There are a spread of Pu–B bond distances ranging from 2.64–2.70 Å. Ru5+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Ru–B bond distances ranging from 2.33–2.38 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Pu+3.50+, two equivalent Ru5+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.79–1.86 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four Pu+3.50+, two equivalent Ru5+, and three B2- atoms. There is one shorter (1.70 Å) and one longer (1.80 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Pu+3.50+, two equivalent Ru5+, and three B2- atoms. There is one shorter (1.77 Å) and one longer (1.87 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 3-coordinate geometry to four Pu+3.50+, two equivalent Ru5+, and three B2- atoms. There is one shorter (1.70 Å) and one longer (1.81 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Pu+3.50+, two equivalent Ru5+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 8-coordinate geometry to six Pu+3.50+ and two B2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2B6Ru by Materials Project

Tb2RuB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to fourteen B2- atoms. There are a spread of Tb–B bond distances ranging from 2.74–2.82 Å. In the second Tb3+ site, Tb3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing TbB12 cuboctahedra. There are a spread of Tb–B bond distances ranging from 2.62–2.65 Å. Ru6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Ru–B bond distances ranging from 2.35–2.42 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Ru6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.85 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.89 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent Ru6+, and three B2- atoms. Both B–B bond lengths are 1.79 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent Ru6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Tb3+ and three B2- atoms. The B–B bond length is 2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2ReB6 by Materials Project

Dy2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Dy–B bond distances ranging from 2.75–2.83 Å. In the second Dy3+ site, Dy3+ is bonded to twelve B2- atoms to form a mixture of face and edge-sharing DyB12 cuboctahedra. There are a spread of Dy–B bond distances ranging from 2.60–2.63 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.36–2.41 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Dy3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.85–1.98 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Dy3+, two equivalent Re6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.80–1.84 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.82 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.86 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Re6+, and three B2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2B6Ru by Materials Project

Ho2RuB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Ho–B bond distances ranging from 2.72–2.80 Å. In the second Ho3+ site, Ho3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing HoB12 cuboctahedra. There are a spread of Ho–B bond distances ranging from 2.59–2.62 Å. Ru6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Ru–B bond distances ranging from 2.34–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Ru6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.83 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Ru6+, and three B2- atoms. Both B–B bond lengths are 1.81 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.86 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Ru6+, and three B2- atoms. Both B–B bond lengths are 1.79 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Ru6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Ho3+ and three B2- atoms. The B–B bond length is 2.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd2B6Os by Materials Project

Gd2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to fourteen B2- atoms. There are a spread of Gd–B bond distances ranging from 2.77–2.85 Å. In the second Gd3+ site, Gd3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing GdB12 cuboctahedra. There are a spread of Gd–B bond distances ranging from 2.65–2.69 Å. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.39–2.46 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Gd3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.77–1.85 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.81 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.72 Å) and one longer (1.89 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.79 Å) and one longer (1.81 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Gd3+ and three B2- atoms. The B–B bond length is 2.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2B6Mo by Materials Project

U2MoB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent U3+ sites. In the first U3+ site, U3+ is bonded in a 2-coordinate geometry to fourteen B2- atoms. There are a spread of U–B bond distances ranging from 2.64–2.80 Å. In the second U3+ site, U3+ is bonded in a 12-coordinate geometry to one U3+ and twelve B2- atoms. The U–U bond length is 2.53 Å. There are a spread of U–B bond distances ranging from 2.63–2.74 Å. Mo6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Mo–B bond distances ranging from 2.38–2.42 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent U3+, two equivalent Mo6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.77–1.82 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four U3+, two equivalent Mo6+, and three B2- atoms. There is one shorter (1.69 Å) and one longer (1.81 Å) B–B bond length. In the third B2- site, B2- is bonded in a 3-coordinate geometry to four U3+, two equivalent Mo6+, and three B2- atoms. There is one shorter (1.76 Å) and one longer (1.79 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 3-coordinate geometry to four U3+, two equivalent Mo6+, and three B2- atoms. There is one shorter (1.68 Å) and one longer (1.82 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 3-coordinate geometry to four U3+, two equivalent Mo6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 8-coordinate geometry to six U3+ and two B2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2ReB6 by Materials Project

Tb2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 4-coordinate geometry to fourteen B2- atoms. There are a spread of Tb–B bond distances ranging from 2.76–2.83 Å. In the second Tb3+ site, Tb3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing TbB12 cuboctahedra. There are a spread of Tb–B bond distances ranging from 2.61–2.65 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.36–2.42 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Tb3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.85–2.02 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Tb3+, two equivalent Re6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.80–1.85 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.82 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.87 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Tb3+, two equivalent Re6+, and three B2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu2ReB6 by Materials Project

Pu2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Pu+4.50+ sites. In the first Pu+4.50+ site, Pu+4.50+ is bonded in a 2-coordinate geometry to fourteen B2- atoms. There are a spread of Pu–B bond distances ranging from 2.65–2.79 Å. In the second Pu+4.50+ site, Pu+4.50+ is bonded in a 12-coordinate geometry to twelve B2- atoms. There are a spread of Pu–B bond distances ranging from 2.63–2.70 Å. Re3+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.36–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 8-coordinate geometry to six Pu+4.50+ and two B2- atoms. There is one shorter (1.71 Å) and one longer (1.72 Å) B–B bond length. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent Pu+4.50+, two equivalent Re3+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.79–1.83 Å. In the third B2- site, B2- is bonded in a 3-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms. The B–B bond length is 1.80 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms. There is one shorter (1.76 Å) and one longer (1.84 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 3-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Pu+4.50+, two equivalent Re3+, and three B2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2ReB6 by Materials Project

U2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent U+4.50+ sites. In the first U+4.50+ site, U+4.50+ is bonded in a 2-coordinate geometry to fourteen B2- atoms. There are a spread of U–B bond distances ranging from 2.62–2.78 Å. In the second U+4.50+ site, U+4.50+ is bonded in a 12-coordinate geometry to one U+4.50+ and twelve B2- atoms. The U–U bond length is 2.52 Å. There are a spread of U–B bond distances ranging from 2.61–2.72 Å. Re3+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.35–2.41 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 8-coordinate geometry to six U+4.50+ and two B2- atoms. Both B–B bond lengths are 1.69 Å. In the second B2- site, B2- is bonded in a 3-coordinate geometry to four equivalent U+4.50+, two equivalent Re3+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the third B2- site, B2- is bonded in a 3-coordinate geometry to four U+4.50+, two equivalent Re3+, and three B2- atoms. The B–B bond length is 1.80 Å. In the fourth B2- site, B2- is bonded in a 3-coordinate geometry to four U+4.50+, two equivalent Re3+, and three B2- atoms. There is one shorter (1.76 Å) and one longer (1.79 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 3-coordinate geometry to four U+4.50+, two equivalent Re3+, and three B2- atoms. The B–B bond length is 1.82 Å. In the sixth B2- site, B2- is bonded in a 3-coordinate geometry to four U+4.50+, two equivalent Re3+, and three B2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2B6Os by Materials Project

Ho2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to fourteen B2- atoms. There are a spread of Ho–B bond distances ranging from 2.72–2.81 Å. In the second Ho3+ site, Ho3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing HoB12 cuboctahedra. There are a spread of Ho–B bond distances ranging from 2.59–2.62 Å. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.34–2.41 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Ho3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.83 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.81 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.86 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.79 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Ho3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Ho3+ and three B2- atoms. The B–B bond length is 2.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2ReB6 by Materials Project

Lu2ReB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 10-coordinate geometry to fourteen B2- atoms. There are a spread of Lu–B bond distances ranging from 2.71–2.80 Å. In the second Lu3+ site, Lu3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.56–2.59 Å. Re6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Re–B bond distances ranging from 2.34–2.39 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Lu3+ and three B2- atoms. There are a spread of B–B bond distances ranging from 1.82–1.93 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Lu3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.79 Å) and two longer (1.80 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.82 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Re6+, and three B2- atoms. There is one shorter (1.74 Å) and one longer (1.81 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Re6+, and three B2- atoms. The B–B bond length is 1.80 Å. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to four Lu3+, two equivalent Re6+, and three B2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2B6Os by Materials Project

Dy2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to fourteen B2- atoms. There are a spread of Dy–B bond distances ranging from 2.73–2.82 Å. In the second Dy3+ site, Dy3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing DyB12 cuboctahedra. There are four shorter (2.61 Å) and eight longer (2.63 Å) Dy–B bond lengths. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.35–2.41 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Dy3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.81 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.88 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.79 Å) and one longer (1.80 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Dy3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Dy3+ and three B2- atoms. The B–B bond length is 2.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2B6Ru by Materials Project

Tm2RuB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Tm–B bond distances ranging from 2.70–2.79 Å. In the second Tm3+ site, Tm3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing TmB12 cuboctahedra. There are a spread of Tm–B bond distances ranging from 2.57–2.60 Å. Ru6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Ru–B bond distances ranging from 2.33–2.39 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Tm3+, two equivalent Ru6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.81 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.72 Å) and one longer (1.84 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Ru6+, and three B2- atoms. There is one shorter (1.78 Å) and one longer (1.79 Å) B–B bond length. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Tm3+, two equivalent Ru6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Tm3+ and three B2- atoms. The B–B bond length is 2.08 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2B6Os by Materials Project

Er2OsB6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 12-coordinate geometry to fourteen B2- atoms. There are a spread of Er–B bond distances ranging from 2.71–2.80 Å. In the second Er3+ site, Er3+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing ErB12 cuboctahedra. There are a spread of Er–B bond distances ranging from 2.59–2.61 Å. Os6+ is bonded in a 10-coordinate geometry to ten B2- atoms. There are a spread of Os–B bond distances ranging from 2.33–2.40 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Er3+, two equivalent Os6+, and three B2- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the second B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) B–B bond length. In the third B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Os6+, and three B2- atoms. There is one shorter (1.73 Å) and one longer (1.85 Å) B–B bond length. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Os6+, and three B2- atoms. Both B–B bond lengths are 1.79 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Os6+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Er3+ and three B2- atoms. The B–B bond length is 2.12 Å.

36 MATERIALS SCIENCE↗