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DOE OSTI2020

Materials Data on NdFeSb3 by Materials Project

NdFeSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.21–3.44 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Nd–Sb bond distances ranging from 3.23–3.31 Å. Fe3+ is bonded to six Sb2- atoms to form a mixture of corner, edge, and face-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of Fe–Sb bond distances ranging from 2.59–2.68 Å. There are five inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to four Nd3+ and two equivalent Fe3+ atoms. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent Fe3+, and one Sb2- atom. The Sb–Sb bond length is 3.08 Å. In the third Sb2- site, Sb2- is bonded in a 4-coordinate geometry to one Nd3+ and four equivalent Fe3+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four Nd3+, two equivalent Fe3+, and one Sb2- atom. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four Nd3+ and four equivalent Sb2- atoms. There are one shorter (3.00 Å) and three longer (3.07 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4Ni15Sb by Materials Project

Ni15Al4Sb is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Sb atoms to form NiNi8Sb4 cuboctahedra that share corners with twelve NiNi8Sb4 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl2Ni8Sb2 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sb4 cuboctahedra. All Ni–Ni bond lengths are 2.62 Å. All Ni–Sb bond lengths are 2.55 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiNi8Sb4 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with sixteen NiAl2Ni8Sb2 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiNi8Sb4 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.52 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.55 Å. In the third Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are four shorter (2.51 Å) and four longer (2.53 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.55 Å. In the fourth Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Sb atoms to form distorted NiAl2Ni8Sb2 cuboctahedra that share corners with twelve NiAl2Ni8Sb2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with sixteen NiNi8Sb4 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sb4 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. Both Ni–Al bond lengths are 2.53 Å. Both Ni–Sb bond lengths are 2.62 Å. In the fifth Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2Ni8Sb2 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Al bond lengths. In the sixth Ni site, Ni is bonded to eight Ni and four equivalent Al atoms to form NiAl4Ni8 cuboctahedra that share corners with twelve NiAl4Ni8 cuboctahedra, edges with eight equivalent AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four equivalent AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. All Ni–Al bond lengths are 2.53 Å. In the seventh Ni site, Ni is bonded to eight Ni and four Al atoms to form distorted NiAl4Ni8 cuboctahedra that share corners with twelve NiAl2Ni8Sb2 cuboctahedra, edges with eight AlNi12 cuboctahedra, edges with sixteen NiAl4Ni8 cuboctahedra, faces with four AlNi12 cuboctahedra, and faces with fourteen NiAl4Ni8 cuboctahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Ni–Al bond lengths. In the eighth Ni site, Ni is bonded to eight Ni, two equivalent Al, and two equivalent Sb atoms to form distorted NiAl2Ni8Sb2 cuboctahedra that share corners with twelve NiAl2Ni8Sb2 cuboctahedra, edges with four equivalent AlNi12 cuboctahedra, edges with four equivalent SbNi12 cuboctahedra, edges with sixteen NiNi8Sb4 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with two equivalent SbNi12 cuboctahedra, and faces with fourteen NiNi8Sb4 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.55 Å) Ni–Ni bond lengths. Both Ni–Al bond lengths are 2.53 Å. Both Ni–Sb bond lengths are 2.62 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with eight AlNi12 cuboctahedra, edges with twenty-four NiNi8Sb4 cuboctahedra, a faceface with one SbNi12 cuboctahedra, faces with five AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. In the second Al site, Al is bonded to twelve Ni atoms to form AlNi12 cuboctahedra that share corners with twelve AlNi12 cuboctahedra, edges with twenty-four NiAl4Ni8 cuboctahedra, faces with six AlNi12 cuboctahedra, and faces with twelve NiAl4Ni8 cuboctahedra. Sb is bonded to twelve Ni atoms to form SbNi12 cuboctahedra that share corners with four equivalent SbNi12 cuboctahedra, corners with eight equivalent AlNi12 cuboctahedra, edges with twenty-four NiAl2Ni8Sb2 cuboctahedra, faces with two equivalent AlNi12 cuboctahedra, faces with four equivalent SbNi12 cuboctahedra, and faces with twelve NiNi8Sb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Si4SbO11 by Materials Project

K2Si4SbO11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.60–3.39 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.73–3.39 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SbO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SbO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SbO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SbO5 square pyramid and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. Sb is bonded to five O atoms to form SbO5 square pyramids that share corners with four SiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.87–2.16 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Si, and one Sb atom. In the third O site, O is bonded in a 1-coordinate geometry to two K, one Si, and one Sb atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three K and one Sb atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent K, one Si, and one Sb atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent K and two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a 1-coordinate geometry to three K, one Si, and one Sb atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2NiSb by Materials Project

Mn2NiSb crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded in a 4-coordinate geometry to four equivalent Mn, four equivalent Ni, and six equivalent Sb atoms. All Mn–Mn bond lengths are 2.62 Å. All Mn–Ni bond lengths are 2.62 Å. All Mn–Sb bond lengths are 3.02 Å. In the second Mn site, Mn is bonded to four equivalent Mn and four equivalent Sb atoms to form distorted edge-sharing MnMn4Sb4 tetrahedra. All Mn–Sb bond lengths are 2.62 Å. Ni is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.62 Å. Sb is bonded in a distorted body-centered cubic geometry to ten Mn and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbMn2BiSb by Materials Project

YbMn2SbBi crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Yb is bonded to three equivalent Bi and three equivalent Sb atoms to form YbBi3Sb3 octahedra that share corners with twelve MnBi3Sb tetrahedra, edges with six equivalent YbBi3Sb3 octahedra, and edges with six MnBi3Sb tetrahedra. All Yb–Bi bond lengths are 3.28 Å. All Yb–Sb bond lengths are 3.19 Å. There are two inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Bi and one Sb atom to form MnBi3Sb tetrahedra that share corners with six equivalent YbBi3Sb3 octahedra, corners with six equivalent MnBi3Sb tetrahedra, edges with three equivalent YbBi3Sb3 octahedra, and edges with three equivalent MnBiSb3 tetrahedra. The corner-sharing octahedra tilt angles range from 15–54°. All Mn–Bi bond lengths are 2.81 Å. The Mn–Sb bond length is 2.75 Å. In the second Mn site, Mn is bonded to one Bi and three equivalent Sb atoms to form distorted MnBiSb3 tetrahedra that share corners with six equivalent YbBi3Sb3 octahedra, corners with six equivalent MnBiSb3 tetrahedra, edges with three equivalent YbBi3Sb3 octahedra, and edges with three equivalent MnBi3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 15–52°. The Mn–Bi bond length is 2.88 Å. All Mn–Sb bond lengths are 2.76 Å. Bi is bonded to three equivalent Yb and four Mn atoms to form distorted BiYb3Mn4 pentagonal bipyramids that share corners with three equivalent SbYb3Mn4 pentagonal bipyramids, edges with six equivalent BiYb3Mn4 pentagonal bipyramids, and edges with six equivalent SbYb3Mn4 pentagonal bipyramids. Sb is bonded to three equivalent Yb and four Mn atoms to form distorted SbYb3Mn4 pentagonal bipyramids that share corners with three equivalent BiYb3Mn4 pentagonal bipyramids, edges with six equivalent BiYb3Mn4 pentagonal bipyramids, and edges with six equivalent SbYb3Mn4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Sb by Materials Project

Zr3Sb crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted water-like geometry to two equivalent Sb atoms. There are one shorter (2.93 Å) and one longer (3.06 Å) Zr–Sb bond lengths. In the second Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.91–3.11 Å. In the third Zr site, Zr is bonded in a 4-coordinate geometry to four equivalent Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–2.98 Å. Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5In4SbPd10 by Materials Project

Mn5Pd10In4Sb is Heusler-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd and three equivalent Sb atoms. There are a spread of Mn–Pd bond distances ranging from 2.76–2.80 Å. All Mn–Sb bond lengths are 3.22 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. All Mn–Pd bond lengths are 2.78 Å. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. All Mn–Pd bond lengths are 2.78 Å. There are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four In atoms. There are one shorter (2.77 Å) and three longer (2.78 Å) Pd–In bond lengths. In the second Pd site, Pd is bonded in a body-centered cubic geometry to four equivalent Mn, one In, and three equivalent Sb atoms. The Pd–In bond length is 2.79 Å. All Pd–Sb bond lengths are 2.78 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four In atoms. All Pd–In bond lengths are 2.78 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent In atoms. All Pd–Mn bond lengths are 2.78 Å. All Pd–In bond lengths are 2.78 Å. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent In atoms. All Pd–Mn bond lengths are 2.78 Å. All Pd–In bond lengths are 2.78 Å. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn, three equivalent In, and one Sb atom. All Pd–In bond lengths are 2.79 Å. The Pd–Sb bond length is 2.77 Å. In the seventh Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent In atoms. All Pd–In bond lengths are 2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a body-centered cubic geometry to eight Pd atoms. In the second In site, In is bonded in a body-centered cubic geometry to eight Pd atoms. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USbRu by Materials Project

URuSb crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. U is bonded in a 11-coordinate geometry to five Ru and six equivalent Sb atoms. There are four shorter (2.99 Å) and one longer (3.06 Å) U–Ru bond lengths. There are two shorter (3.15 Å) and four longer (3.34 Å) U–Sb bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Sb atoms. All Ru–Sb bond lengths are 2.76 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Sb atoms. All Ru–Sb bond lengths are 2.79 Å. Sb is bonded in a 10-coordinate geometry to six equivalent U and four Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4(SeS)3 by Materials Project

Sb4(SeS)3 is Stibnite-derived structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two Sb4(SeS)3 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to three Se2- and two equivalent S2- atoms to form edge-sharing SbSe3S2 square pyramids. There are one shorter (2.62 Å) and two longer (2.98 Å) Sb–Se bond lengths. Both Sb–S bond lengths are 2.71 Å. In the second Sb3+ site, Sb3+ is bonded to five Se2- atoms to form edge-sharing SbSe5 square pyramids. There are a spread of Sb–Se bond distances ranging from 2.63–2.99 Å. In the third Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to two equivalent Se2- and four S2- atoms. Both Sb–Se bond lengths are 3.17 Å. There are a spread of Sb–S bond distances ranging from 2.54–3.23 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Se2- and three S2- atoms. There are one shorter (2.69 Å) and two longer (3.28 Å) Sb–Se bond lengths. There are two shorter (2.58 Å) and one longer (3.20 Å) Sb–S bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second Se2- site, Se2- is bonded to five Sb3+ atoms to form distorted edge-sharing SeSb5 square pyramids. In the third Se2- site, Se2- is bonded to five Sb3+ atoms to form distorted edge-sharing SeSb5 square pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the second S2- site, S2- is bonded in a distorted water-like geometry to three Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti10(GaSb)3 by Materials Project

Ti10(GaSb)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti, three equivalent Ga, and three equivalent Sb atoms. There are one shorter (2.56 Å) and one longer (2.76 Å) Ti–Ti bond lengths. All Ti–Ga bond lengths are 2.75 Å. All Ti–Sb bond lengths are 2.78 Å. In the second Ti site, Ti is bonded in a 5-coordinate geometry to three equivalent Ga and two equivalent Sb atoms. There are two shorter (2.67 Å) and one longer (2.87 Å) Ti–Ga bond lengths. Both Ti–Sb bond lengths are 2.90 Å. In the third Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Ga and three equivalent Sb atoms. Both Ti–Ga bond lengths are 2.89 Å. There are two shorter (2.71 Å) and one longer (2.85 Å) Ti–Sb bond lengths. Ga is bonded in a 11-coordinate geometry to nine Ti atoms. Sb is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5(In2Sb3)2 by Materials Project

Ba5(In2Sb3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of edge and corner-sharing BaSb6 octahedra. There are a spread of Ba–Sb bond distances ranging from 3.51–3.69 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.63–3.90 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of edge, corner, and face-sharing BaSb6 octahedra. There are a spread of Ba–Sb bond distances ranging from 3.57–3.63 Å. In the fourth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of distorted edge and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–5°. There are four shorter (3.69 Å) and two longer (3.71 Å) Ba–Sb bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form a mixture of distorted corner and face-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 43–52°. There are four shorter (3.70 Å) and two longer (3.72 Å) Ba–Sb bond lengths. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of In–Sb bond distances ranging from 2.88–3.13 Å. In the second In2+ site, In2+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are a spread of In–Sb bond distances ranging from 2.87–3.01 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five Ba2+ and two In2+ atoms to form distorted SbBa5In2 pentagonal bipyramids that share a cornercorner with one SbBa5In2 pentagonal bipyramid, edges with two equivalent SbBa4In2 octahedra, and edges with three equivalent SbBa5In2 pentagonal bipyramids. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ba2+ and two In2+ atoms. In the third Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent In2+ atoms. In the fourth Sb3- site, Sb3- is bonded to four Ba2+ and two equivalent In2+ atoms to form SbBa4In2 octahedra that share a cornercorner with one SbBa4In2 octahedra and edges with four equivalent SbBa5In2 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 96°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb6AlSb by Materials Project

Nb6AlSb crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are three inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Sb atoms. There are a spread of Nb–Nb bond distances ranging from 2.63–3.22 Å. Both Nb–Al bond lengths are 2.94 Å. Both Nb–Sb bond lengths are 2.94 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Sb atoms. Both Nb–Nb bond lengths are 3.22 Å. Both Nb–Al bond lengths are 2.94 Å. Both Nb–Sb bond lengths are 2.94 Å. In the third Nb site, Nb is bonded in a 6-coordinate geometry to ten Nb, two equivalent Al, and two equivalent Sb atoms. Both Nb–Al bond lengths are 2.94 Å. Both Nb–Sb bond lengths are 2.94 Å. Al is bonded to twelve Nb atoms to form AlNb12 cuboctahedra that share edges with six equivalent AlNb12 cuboctahedra and faces with eight equivalent SbNb12 cuboctahedra. Sb is bonded to twelve Nb atoms to form SbNb12 cuboctahedra that share edges with six equivalent SbNb12 cuboctahedra and faces with eight equivalent AlNb12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb10(SiSb)3 by Materials Project

Tb10(SiSb)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 5-coordinate geometry to two equivalent Si and three equivalent Sb atoms. Both Tb–Si bond lengths are 3.46 Å. There are two shorter (3.04 Å) and one longer (3.17 Å) Tb–Sb bond lengths. In the second Tb site, Tb is bonded in a 5-coordinate geometry to three equivalent Si and two equivalent Sb atoms. There are two shorter (3.02 Å) and one longer (3.19 Å) Tb–Si bond lengths. Both Tb–Sb bond lengths are 3.46 Å. In the third Tb site, Tb is bonded in a 6-coordinate geometry to three equivalent Si and three equivalent Sb atoms. All Tb–Si bond lengths are 3.10 Å. All Tb–Sb bond lengths are 3.16 Å. Si is bonded in a 9-coordinate geometry to nine Tb atoms. Sb is bonded in a 9-coordinate geometry to nine Tb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPd6Se by Materials Project

Pd6SbSe crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 8-coordinate geometry to eight Pd, three equivalent Sb, and three equivalent Se atoms. There are a spread of Pd–Pd bond distances ranging from 2.76–2.80 Å. All Pd–Sb bond lengths are 3.19 Å. All Pd–Se bond lengths are 3.23 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, three equivalent Sb, and one Se atom. All Pd–Sb bond lengths are 2.79 Å. The Pd–Se bond length is 2.75 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to four equivalent Pd, one Sb, and three equivalent Se atoms. The Pd–Sb bond length is 2.80 Å. All Pd–Se bond lengths are 2.77 Å. Sb is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms. Se is bonded in a body-centered cubic geometry to fourteen Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H12Pd(CCl)4 by Materials Project

PdSb2H12(CCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two PdSb2H12(CCl)4 clusters. Pd2+ is bonded in a distorted L-shaped geometry to one Sb3+ and two Cl1- atoms. The Pd–Sb bond length is 2.55 Å. Both Pd–Cl bond lengths are 2.40 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.15 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the fourth C4- site, C4- is bonded in a distorted trigonal non-coplanar geometry to one Sb3+ and three H1+ atoms. The C–Sb bond length is 2.14 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to one Pd2+, two C4-, and two Cl1- atoms. There are one shorter (2.43 Å) and one longer (3.01 Å) Sb–Cl bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to two C4- and two Cl1- atoms. There are one shorter (2.42 Å) and one longer (3.08 Å) Sb–Cl bond lengths. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to one Pd2+ and one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Pd2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb5TiSb7O22 by Materials Project

Rb5TiSb7O22 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are five inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.39 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.66–3.17 Å. In the third Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.77–3.40 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to one O2- atom. The Rb–O bond length is 2.70 Å. In the fifth Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with ten SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Rb–O bond distances ranging from 2.93–3.15 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one RbO6 octahedra, corners with five SbO6 octahedra, and an edgeedge with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–67°. There are a spread of Ti–O bond distances ranging from 1.82–2.25 Å. There are seven inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with five SbO6 octahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–70°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with five SbO6 octahedra, and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–69°. There are a spread of Sb–O bond distances ranging from 1.96–2.10 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one RbO6 octahedra, corners with two SbO6 octahedra, a cornercorner with one SbO5 trigonal bipyramid, corners with two equivalent TiO5 trigonal bipyramids, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Sb–O bond distances ranging from 1.97–2.12 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one RbO6 octahedra, corners with two SbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, corners with two equivalent SbO5 trigonal bipyramids, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–68°. There are a spread of Sb–O bond distances ranging from 1.97–2.14 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with five SbO6 octahedra, and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–66°. There are a spread of Sb–O bond distances ranging from 1.97–2.03 Å. In the sixth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with five SbO6 octahedra, and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the seventh Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 trigonal bipyramids that share a cornercorner with one RbO6 octahedra, corners with five SbO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Sb–O bond distances ranging from 1.93–2.12 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Ti4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Ti4+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Ti4+, and one Sb5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Rb1+ and two Sb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Ti4+, and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Sb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbXeF11 by Materials Project

XeF5SbF6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four SbF6 clusters and four XeF5 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. 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 single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF5 cluster, Xe is bonded in a distorted square pyramidal geometry to five F atoms. There is three shorter (1.97 Å) and two longer (1.98 Å) Xe–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Sb by Materials Project

Fe3Sb is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded to eight Fe and four equivalent Sb atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent SbFe12 cuboctahedra, corners with fourteen FeFe8Sb4 cuboctahedra, edges with six equivalent SbFe12 cuboctahedra, edges with twelve FeFe8Sb4 cuboctahedra, faces with four equivalent SbFe12 cuboctahedra, and faces with sixteen FeFe8Sb4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.98 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Fe–Sb bond lengths. In the second Fe site, Fe is bonded to eight Fe and four equivalent Sb atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent SbFe12 cuboctahedra, corners with fourteen FeFe8Sb4 cuboctahedra, edges with six equivalent SbFe12 cuboctahedra, edges with twelve FeFe8Sb4 cuboctahedra, faces with four equivalent SbFe12 cuboctahedra, and faces with sixteen FeFe8Sb4 cuboctahedra. Both Fe–Fe bond lengths are 2.62 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Fe–Sb bond lengths. In the third Fe site, Fe is bonded to eight Fe and four equivalent Sb atoms to form distorted FeFe8Sb4 cuboctahedra that share corners with four equivalent SbFe12 cuboctahedra, corners with fourteen FeFe8Sb4 cuboctahedra, edges with six equivalent SbFe12 cuboctahedra, edges with twelve FeFe8Sb4 cuboctahedra, faces with four equivalent SbFe12 cuboctahedra, and faces with sixteen FeFe8Sb4 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.98 Å. There are two shorter (2.75 Å) and two longer (2.78 Å) Fe–Sb bond lengths. Sb is bonded to twelve Fe atoms to form SbFe12 cuboctahedra that share corners with six equivalent SbFe12 cuboctahedra, corners with twelve FeFe8Sb4 cuboctahedra, edges with eighteen FeFe8Sb4 cuboctahedra, faces with eight equivalent SbFe12 cuboctahedra, and faces with twelve FeFe8Sb4 cuboctahedra.

36 MATERIALS SCIENCE↗