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At least 19 records
All sourcesNASA NTRSDOE OSTI
NASA NTRS1986

Theoretical Electric Dipole Moments and Dissociation Energies for the Ground States of GaH-BrH

Reliable experimental diople moments are available for the ground states of SeH and BrH whereas no values have been reported for GaH and AsH a recently reported experimental dipole moment for GeH of 1.24 + or -0.01 D has been seriously questioned, and a much lower value of, 0.1 + or - 0.05 D, suggested. In this work, we report accurate theoretical dipole moments, dipole derivatives, dissociation energies, and spectroscopic constants (tau(sub e), omega(sub e)) for the ground states of GaH through BrH.

Pettersson, Lars G. M.↗
DOE OSTI2020

Materials Data on Er(BRh)4 by Materials Project

ErRh4B4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are a spread of Er–Rh bond distances ranging from 2.91–3.26 Å. There are a spread of Er–B bond distances ranging from 2.96–3.26 Å. Rh is bonded in a 5-coordinate geometry to three equivalent Er and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.18–2.27 Å. B is bonded in a 6-coordinate geometry to three equivalent Er, five equivalent Rh, and one B atom. The B–B bond length is 1.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BRh by Materials Project

RhB crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rh3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Rh–B bond lengths are 2.21 Å. B3- is bonded in a distorted body-centered cubic geometry to six equivalent Rh3+ and two equivalent B3- atoms. Both B–B bond lengths are 2.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(BRh)4 by Materials Project

YRh4B4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (2.97 Å) and eight longer (3.18 Å) Y–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.16 Å) Y–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Y and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.25 Å. B is bonded in a 6-coordinate geometry to three equivalent Y, five equivalent Rh, and one B atom. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(BRh)2 by Materials Project

Sr(RhB)2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Sr is bonded in a 10-coordinate geometry to eight equivalent Rh and six equivalent B atoms. There are four shorter (3.09 Å) and four longer (3.34 Å) Sr–Rh bond lengths. There are two shorter (3.11 Å) and four longer (3.17 Å) Sr–B bond lengths. Rh is bonded in a 4-coordinate geometry to four equivalent Sr and four equivalent B atoms. There are two shorter (2.12 Å) and two longer (2.15 Å) Rh–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Sr and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(BRh)2 by Materials Project

Ba(RhB)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Rh and eight equivalent B atoms. All Ba–Rh bond lengths are 3.49 Å. All Ba–B bond lengths are 3.50 Å. Rh is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent B atoms. All Rh–B bond lengths are 2.12 Å. B is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(BRh)4 by Materials Project

ErRh4B4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (2.95 Å) and eight longer (3.18 Å) Er–Rh bond lengths. There are eight shorter (3.03 Å) and four longer (3.16 Å) Er–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Er and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.24 Å. B is bonded in a 6-coordinate geometry to three equivalent Er, five equivalent Rh, and one B atom. The B–B bond length is 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(BRh)2 by Materials Project

CaRh2B2 is alpha Pu-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to eight equivalent Rh and six equivalent B atoms. There are four shorter (3.04 Å) and four longer (3.28 Å) Ca–Rh bond lengths. There are two shorter (3.02 Å) and four longer (3.12 Å) Ca–B bond lengths. Rh is bonded in a 4-coordinate geometry to four equivalent Ca and four equivalent B atoms. There are two shorter (2.08 Å) and two longer (2.14 Å) Rh–B bond lengths. B is bonded in a 4-coordinate geometry to three equivalent Ca and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(BRh)4 by Materials Project

NdRh4B4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (3.01 Å) and eight longer (3.20 Å) Nd–Rh bond lengths. There are eight shorter (3.06 Å) and four longer (3.18 Å) Nd–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Nd and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.23–2.27 Å. B is bonded in a 6-coordinate geometry to three equivalent Nd, five equivalent Rh, and one B atom. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(BRh)4 by Materials Project

Lu(RhB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are a spread of Lu–Rh bond distances ranging from 2.90–3.25 Å. There are a spread of Lu–B bond distances ranging from 2.95–3.25 Å. Rh is bonded in a 5-coordinate geometry to three equivalent Lu and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.18–2.26 Å. B is bonded in a 6-coordinate geometry to three equivalent Lu, five equivalent Rh, and one B atom. The B–B bond length is 1.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(BRh)4 by Materials Project

SmRh4B4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (2.99 Å) and eight longer (3.19 Å) Sm–Rh bond lengths. There are eight shorter (3.05 Å) and four longer (3.17 Å) Sm–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Sm and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.26 Å. B is bonded in a 6-coordinate geometry to three equivalent Sm, five equivalent Rh, and one B atom. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm(BRh)4 by Materials Project

TmRh4B4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (2.95 Å) and eight longer (3.17 Å) Tm–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.16 Å) Tm–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Tm and five equivalent B atoms. There are two shorter (2.21 Å) and three longer (2.23 Å) Rh–B bond lengths. B is bonded in a 6-coordinate geometry to three equivalent Tm, five equivalent Rh, and one B atom. The B–B bond length is 1.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(BRh)4 by Materials Project

Ho(RhB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (2.96 Å) and eight longer (3.17 Å) Ho–Rh bond lengths. There are eight shorter (3.03 Å) and four longer (3.14 Å) Ho–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Ho and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.24 Å. B is bonded in a 6-coordinate geometry to three equivalent Ho, five equivalent Rh, and one B atom. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BRh by Materials Project

RhB is Molybdenum Carbide MAX Phase-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rh3+ is bonded to six equivalent B3- atoms to form a mixture of corner, edge, and face-sharing RhB6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Rh–B bond lengths are 2.21 Å. B3- is bonded to six equivalent Rh3+ atoms to form a mixture of distorted corner and edge-sharing BRh6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(BRh)4 by Materials Project

DyRh4B4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (2.97 Å) and eight longer (3.18 Å) Dy–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.14 Å) Dy–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Dy and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.25 Å. B is bonded in a 6-coordinate geometry to three equivalent Dy, five equivalent Rh, and one B atom. The B–B bond length is 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(BRh)4 by Materials Project

Lu(RhB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (2.94 Å) and eight longer (3.17 Å) Lu–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.14 Å) Lu–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Lu and five equivalent B atoms. There are four shorter (2.21 Å) and one longer (2.24 Å) Rh–B bond lengths. B is bonded in a 6-coordinate geometry to three equivalent Lu, five equivalent Rh, and one B atom. The B–B bond length is 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YU2(BRh)12 by Materials Project

U2Y(RhB)12 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of U–Rh bond distances ranging from 2.96–3.18 Å. There are a spread of U–B bond distances ranging from 3.02–3.18 Å. In the second U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.96 Å) and eight longer (3.17 Å) U–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.16 Å) U–B bond lengths. In the third U site, U is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.97 Å) and eight longer (3.18 Å) U–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.20 Å) U–B bond lengths. Y is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.98 Å) and eight longer (3.18 Å) Y–Rh bond lengths. There are a spread of Y–B bond distances ranging from 3.03–3.19 Å. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent U, one Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.24 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three U and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.27 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to one U, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.28 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to one U, two equivalent Y, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.28 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent U, one Y, and five B atoms. There are two shorter (2.22 Å) and three longer (2.23 Å) Rh–B bond lengths. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to three U and five B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.26 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three U, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent U, one Y, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the third B site, B is bonded in a 6-coordinate geometry to two equivalent U, one Y, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to three U, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to one U, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to one U, two equivalent Y, five Rh, and one B atom. The B–B bond length is 1.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(BRh)4 by Materials Project

Tb(RhB)4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. Tb is bonded in a 12-coordinate geometry to twelve equivalent Rh and twelve equivalent B atoms. There are four shorter (2.97 Å) and eight longer (3.18 Å) Tb–Rh bond lengths. There are eight shorter (3.04 Å) and four longer (3.15 Å) Tb–B bond lengths. Rh is bonded in a 5-coordinate geometry to three equivalent Tb and five equivalent B atoms. There are a spread of Rh–B bond distances ranging from 2.22–2.25 Å. B is bonded in a 6-coordinate geometry to three equivalent Tb, five equivalent Rh, and one B atom. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗