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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on BaSb2 by Materials Project

BaSb2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ba–Sb bond distances ranging from 3.58–4.08 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ba–Sb bond distances ranging from 3.58–3.98 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–4.08 Å. There are six inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.97 Å. In the second Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.94 Å. In the third Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.97 Å. In the fourth Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.94 Å. In the fifth Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb1- atoms. In the sixth Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Sb1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSb2 by Materials Project

BaSb2 is Zirconium Disilicide structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–3.98 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six equivalent Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.97 Å. In the second Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSb2 by Materials Project

BaSb2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded in a 12-coordinate geometry to two equivalent Ba2+ and twelve equivalent Sb1- atoms. Both Ba–Ba bond lengths are 3.61 Å. There are four shorter (3.59 Å) and eight longer (3.97 Å) Ba–Sb bond lengths. Sb1- is bonded in a 8-coordinate geometry to six equivalent Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSb2 by Materials Project

BaSb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ba–Sb bond distances ranging from 3.70–3.84 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to five equivalent Ba2+ and three Sb1- atoms. There are one shorter (2.99 Å) and two longer (3.04 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 8-coordinate geometry to five equivalent Ba2+ and three Sb1- atoms. The Sb–Sb bond length is 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSb2Xe5F22 by Materials Project

BaSb2(XeF5)4XeF2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two XeF2 clusters and one BaSb2(XeF5)4 framework. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.07 Å. F is bonded in a single-bond geometry to one Xe atom. In the BaSb2(XeF5)4 framework, there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the second Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. In the third Xe site, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. Ba is bonded to twelve F atoms to form BaF12 cuboctahedra that share corners with four equivalent SbF6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Ba–F bond distances ranging from 2.79–3.08 Å. Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent BaF12 cuboctahedra. There is four shorter (1.92 Å) and two longer (1.93 Å) Sb–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a distorted single-bond geometry to one Ba and one Sb atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Xe and one Ba atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Xe and one Ba atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Xe and one Ba atom.

36 MATERIALS SCIENCE↗