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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba5Sb4 by Materials Project

Ba5Sb4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of face and corner-sharing BaSb6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ba–Sb bond distances ranging from 3.57–3.71 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted edge, face, and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ba–Sb bond distances ranging from 3.52–3.89 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded to seven Ba2+ atoms to form a mixture of distorted edge and corner-sharing SbBa7 pentagonal bipyramids. In the second Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.50- atom. The Sb–Sb bond length is 2.93 Å.

36 MATERIALS SCIENCE↗
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 BaSb3 by Materials Project

BaSb3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Sb+0.67- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–3.84 Å. There are two inequivalent Sb+0.67- sites. In the first Sb+0.67- site, Sb+0.67- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Sb+0.67- atoms. There are one shorter (2.89 Å) and one longer (2.90 Å) Sb–Sb bond lengths. In the second Sb+0.67- site, Sb+0.67- is bonded in a 4-coordinate geometry to one Ba2+ and three Sb+0.67- atoms. The Sb–Sb bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sb by Materials Project

Ba2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are one shorter (3.54 Å) and four longer (3.85 Å) Ba–Sb bond lengths. In the second Ba site, Ba is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Ba–Sb bond lengths are 3.67 Å. Sb is bonded in a 9-coordinate geometry to nine Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Sb3 by Materials Project

Ba5Sb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to five equivalent Sb atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–4.19 Å. In the second Ba site, Ba is bonded to six equivalent Sb atoms to form a mixture of distorted corner, edge, and face-sharing BaSb6 octahedra. The corner-sharing octahedral tilt angles are 35°. All Ba–Sb bond lengths are 3.70 Å. Sb is bonded in a 9-coordinate geometry to nine Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sb2 by Materials Project

Ba3SbSb is alpha Rhenium trioxide-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional and consists of one antimony molecule and one Ba3Sb framework. In the Ba3Sb framework, Ba2+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Ba–Sb bond lengths are 3.25 Å. Sb3- is bonded to six equivalent Ba2+ atoms to form corner-sharing SbBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.

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 Ba3Sb by Materials Project

Ba3Sb is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Ba–Sb bond lengths are 3.94 Å. Sb is bonded to twelve equivalent Ba atoms to form a mixture of corner and face-sharing SbBa12 cuboctahedra.

36 MATERIALS SCIENCE↗