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DOE OSTI2020

Materials Data on CeSmB12 by Materials Project

SmCeB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to twenty-four B+0.50- atoms. There are eight shorter (3.02 Å) and sixteen longer (3.03 Å) Sm–B bond lengths. Ce3+ is bonded in a 1-coordinate geometry to twenty-four B+0.50- atoms. All Ce–B bond lengths are 3.02 Å. There are two inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent Ce3+, and five B+0.50- atoms. There is one shorter (1.64 Å) and four longer (1.75 Å) B–B bond length. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent Ce3+, and five B+0.50- atoms. There are a spread of B–B bond distances ranging from 1.64–1.76 Å.

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Materials Data on Ba3SmB24 by Materials Project

Ba3SmB24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty-four B atoms. There are a spread of Ba–B bond distances ranging from 3.11–3.16 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.12 Å) and sixteen longer (3.13 Å) Ba–B bond lengths. Sm is bonded in a 1-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.07 Å) and eight longer (3.11 Å) Sm–B bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Ba, two equivalent Sm, and five B atoms. There are a spread of B–B bond distances ranging from 1.71–1.79 Å. In the second B site, B is bonded in a 1-coordinate geometry to four Ba and five B atoms. There are a spread of B–B bond distances ranging from 1.73–1.78 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Ba and five B atoms. The B–B bond length is 1.76 Å. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Ba and five B atoms. The B–B bond length is 1.75 Å. In the fifth B site, B is bonded in a 9-coordinate geometry to four equivalent Ba and five B atoms. In the sixth B site, B is bonded in a 1-coordinate geometry to four equivalent Sm and five B atoms. The B–B bond length is 1.64 Å.

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Materials Data on CaSmB12 by Materials Project

CaSmB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to twenty-four B atoms. All Ca–B bond lengths are 3.04 Å. Sm is bonded in a 8-coordinate geometry to twenty-four B atoms. All Sm–B bond lengths are 3.04 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Ca, two equivalent Sm, and five B atoms. There is one shorter (1.66 Å) and four longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Sm and five B atoms. The B–B bond length is 1.65 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Ca and five B atoms. The B–B bond length is 1.66 Å.

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Materials Data on LaCeB12 by Materials Project

CeLaB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce3+ is bonded in a 1-coordinate geometry to twenty-four B+0.50- atoms. There are sixteen shorter (3.04 Å) and eight longer (3.05 Å) Ce–B bond lengths. La3+ is bonded in a 8-coordinate geometry to twenty-four B+0.50- atoms. All La–B bond lengths are 3.05 Å. There are three inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Ce3+, two equivalent La3+, and five B+0.50- atoms. There are a spread of B–B bond distances ranging from 1.65–1.77 Å. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent La3+ and five B+0.50- atoms. The B–B bond length is 1.66 Å. In the third B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent Ce3+ and five B+0.50- atoms. The B–B bond length is 1.64 Å.

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Materials Data on La(SmB8)3 by Materials Project

La(SmB8)3 is Calcium hexaboride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 12-coordinate geometry to twenty-four B+0.50- atoms. There are a spread of Sm–B bond distances ranging from 3.01–3.07 Å. In the second Sm3+ site, Sm3+ is bonded in a 12-coordinate geometry to twenty-four B+0.50- atoms. There are twelve shorter (3.01 Å) and twelve longer (3.05 Å) Sm–B bond lengths. La3+ is bonded in a 12-coordinate geometry to twenty-four B+0.50- atoms. There are a spread of La–B bond distances ranging from 3.01–3.05 Å. There are five inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to three Sm3+, one La3+, and five B+0.50- atoms. There is one shorter (1.65 Å) and four longer (1.75 Å) B–B bond length. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to three Sm3+, one La3+, and five B+0.50- atoms. All B–B bond lengths are 1.75 Å. In the third B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four Sm3+ and five B+0.50- atoms. The B–B bond length is 1.64 Å. In the fourth B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to three Sm3+, one La3+, and five B+0.50- atoms. The B–B bond length is 1.65 Å. In the fifth B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent La3+, and five B+0.50- atoms. The B–B bond length is 1.66 Å.

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Materials Data on EuTmB12 by Materials Project

TmEuB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tm3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Tm–B bond lengths are 3.02 Å. Eu3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Eu–B bond lengths are 3.02 Å. B+0.50- is bonded in a 1-coordinate geometry to two equivalent Tm3+, two equivalent Eu3+, and five equivalent B+0.50- atoms. There is one shorter (1.64 Å) and four longer (1.75 Å) B–B bond length.

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Materials Data on BiB6 by Materials Project

B6Bi is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. B is bonded in a 5-coordinate geometry to five equivalent B and four equivalent Bi atoms. There is one shorter (1.70 Å) and four longer (1.78 Å) B–B bond length. All B–Bi bond lengths are 3.10 Å. Bi is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms.

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Materials Data on SrLaB12 by Materials Project

SrLaB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to twenty-four B atoms. All Sr–B bond lengths are 3.07 Å. La is bonded in a 1-coordinate geometry to twenty-four B atoms. All La–B bond lengths are 3.07 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Sr, two equivalent La, and five B atoms. There is one shorter (1.68 Å) and four longer (1.76 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Sr and five B atoms. The B–B bond length is 1.69 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent La and five B atoms. The B–B bond length is 1.68 Å.

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Materials Data on SmYB12 by Materials Project

SmYB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to twenty-four B+0.50- atoms. All Sm–B bond lengths are 3.02 Å. Y3+ is bonded in a 1-coordinate geometry to twenty-four B+0.50- atoms. All Y–B bond lengths are 3.02 Å. There are three inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent Y3+, and five B+0.50- atoms. There is one shorter (1.64 Å) and four longer (1.75 Å) B–B bond length. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent Y3+ and five B+0.50- atoms. The B–B bond length is 1.63 Å. In the third B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent Sm3+ and five B+0.50- atoms. The B–B bond length is 1.64 Å.

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Materials Data on LaCeB12 by Materials Project

CeLaB12 is Calcium hexaboride-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Ce–B bond lengths are 3.04 Å. La3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All La–B bond lengths are 3.04 Å. B+0.50- is bonded in a 1-coordinate geometry to two equivalent Ce3+, two equivalent La3+, and five equivalent B+0.50- atoms. There is one shorter (1.65 Å) and four longer (1.76 Å) B–B bond length.

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Materials Data on PrSmB12 by Materials Project

SmPrB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a 1-coordinate geometry to twenty-four B+0.50- atoms. There are sixteen shorter (3.03 Å) and eight longer (3.04 Å) Sm–B bond lengths. Pr3+ is bonded in a 8-coordinate geometry to twenty-four B+0.50- atoms. All Pr–B bond lengths are 3.04 Å. There are two inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent Pr3+, and five B+0.50- atoms. There is one shorter (1.65 Å) and four longer (1.76 Å) B–B bond length. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent Pr3+, and five B+0.50- atoms. There are a spread of B–B bond distances ranging from 1.65–1.76 Å.

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Materials Data on Na3ThB24 by Materials Project

Na3ThB24 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to twenty-four B atoms. There are a spread of Na–B bond distances ranging from 2.93–3.20 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.05 Å) and sixteen longer (3.06 Å) Na–B bond lengths. Th is bonded in a 1-coordinate geometry to twenty-four B atoms. There are sixteen shorter (3.03 Å) and eight longer (3.04 Å) Th–B bond lengths. There are six inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. There is one shorter (1.62 Å) and four longer (1.75 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. There is one shorter (1.67 Å) and four longer (1.77 Å) B–B bond length. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. There is one shorter (1.66 Å) and four longer (1.77 Å) B–B bond length. In the fourth B site, B is bonded in a 1-coordinate geometry to four equivalent Na and five B atoms. All B–B bond lengths are 1.77 Å. In the fifth B site, B is bonded in a 1-coordinate geometry to two equivalent Na, two equivalent Th, and five B atoms. There is one shorter (1.67 Å) and two longer (1.75 Å) B–B bond length. In the sixth B site, B is bonded in a 1-coordinate geometry to four Na and five B atoms. There is one shorter (1.65 Å) and two longer (1.77 Å) B–B bond length.

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Materials Data on SmEuB12 by Materials Project

EuSmB12 is Calcium hexaboride-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Eu–B bond lengths are 3.04 Å. Sm3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Sm–B bond lengths are 3.04 Å. B+0.50- is bonded in a 1-coordinate geometry to two equivalent Eu3+, two equivalent Sm3+, and five equivalent B+0.50- atoms. There is one shorter (1.66 Å) and four longer (1.75 Å) B–B bond length.

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Materials Data on Ba2SrB18 by Materials Project

Ba2SrB18 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to twenty-four B+0.33- atoms. There are sixteen shorter (3.13 Å) and eight longer (3.14 Å) Ba–B bond lengths. Sr2+ is bonded in a 1-coordinate geometry to twenty-four B+0.33- atoms. There are sixteen shorter (3.12 Å) and eight longer (3.13 Å) Sr–B bond lengths. There are five inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and five B+0.33- atoms. There is one shorter (1.74 Å) and four longer (1.78 Å) B–B bond length. In the second B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. There is one shorter (1.74 Å) and four longer (1.78 Å) B–B bond length. In the third B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. The B–B bond length is 1.75 Å. In the fourth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Ba2+ and five B+0.33- atoms. In the fifth B+0.33- site, B+0.33- is bonded in a 1-coordinate geometry to four equivalent Sr2+ and five B+0.33- atoms. The B–B bond length is 1.72 Å.

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Materials Data on SrSmB12 by Materials Project

SrSmB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to twenty-four B atoms. There are eight shorter (3.06 Å) and sixteen longer (3.07 Å) Sr–B bond lengths. Sm is bonded in a 1-coordinate geometry to twenty-four B atoms. All Sm–B bond lengths are 3.05 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Sr, two equivalent Sm, and five B atoms. There are a spread of B–B bond distances ranging from 1.67–1.76 Å. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Sr and five B atoms. The B–B bond length is 1.69 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Sm and five B atoms. The B–B bond length is 1.65 Å.

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Materials Data on LaSmB12 by Materials Project

SmLaB12 is Calcium hexaboride-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sm3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All Sm–B bond lengths are 3.04 Å. La3+ is bonded in a 1-coordinate geometry to twenty-four equivalent B+0.50- atoms. All La–B bond lengths are 3.04 Å. B+0.50- is bonded in a 1-coordinate geometry to two equivalent Sm3+, two equivalent La3+, and five equivalent B+0.50- atoms. There is one shorter (1.65 Å) and four longer (1.76 Å) B–B bond length.

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Materials Data on LaEuB12 by Materials Project

EuLaB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Eu3+ is bonded in a 1-coordinate geometry to twenty-four B+0.50- atoms. All Eu–B bond lengths are 3.05 Å. La3+ is bonded in a 8-coordinate geometry to twenty-four B+0.50- atoms. All La–B bond lengths are 3.05 Å. There are three inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to two equivalent Eu3+, two equivalent La3+, and five B+0.50- atoms. There is one shorter (1.66 Å) and four longer (1.76 Å) B–B bond length. In the second B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent La3+ and five B+0.50- atoms. The B–B bond length is 1.66 Å. In the third B+0.50- site, B+0.50- is bonded in a 1-coordinate geometry to four equivalent Eu3+ and five B+0.50- atoms. The B–B bond length is 1.66 Å.

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Materials Data on CeThB12 by Materials Project

ThCeB12 is Calcium hexaboride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to twenty-four B atoms. All Th–B bond lengths are 3.02 Å. Ce is bonded in a 8-coordinate geometry to twenty-four B atoms. All Ce–B bond lengths are 3.02 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 1-coordinate geometry to two equivalent Th, two equivalent Ce, and five B atoms. There is one shorter (1.63 Å) and four longer (1.76 Å) B–B bond length. In the second B site, B is bonded in a 1-coordinate geometry to four equivalent Th and five B atoms. The B–B bond length is 1.63 Å. In the third B site, B is bonded in a 1-coordinate geometry to four equivalent Ce and five B atoms. The B–B bond length is 1.63 Å.

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