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Materials Data on CeSb2Pd by Materials Project

CePdSb2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one CePdSb2 ribbon oriented in the (0, 0, 1) direction. Ce3+ is bonded in a linear geometry to one Pd2+ and one Sb+2.50- atom. The Ce–Pd bond length is 2.29 Å. The Ce–Sb bond length is 2.80 Å. Pd2+ is bonded in a linear geometry to one Ce3+ and one Sb+2.50- atom. The Pd–Sb bond length is 2.52 Å. There are three inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a distorted single-bond geometry to one Ce3+ and one Sb+2.50- atom. The Sb–Sb bond length is 2.71 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a linear geometry to two equivalent Sb+2.50- atoms. In the third Sb+2.50- site, Sb+2.50- is bonded in a linear geometry to two equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KGaSb2 by Materials Project

KGaSb2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to one K1+ and six Sb2- atoms. The K–K bond length is 3.43 Å. There are a spread of K–Sb bond distances ranging from 3.48–3.89 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.64–3.86 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.61–4.00 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to eight Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.61–4.14 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb2- atoms to form a mixture of corner and edge-sharing GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.73–2.76 Å. In the second Ga3+ site, Ga3+ is bonded to four Sb2- atoms to form GaSb4 tetrahedra that share a cornercorner with one SbK3Ga2Sb octahedra, corners with two GaSb4 tetrahedra, and an edgeedge with one GaSb4 tetrahedra. The corner-sharing octahedral tilt angles are 83°. There are a spread of Ga–Sb bond distances ranging from 2.72–2.75 Å. There are seven inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. The Sb–Sb bond length is 2.83 Å. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. The Sb–Sb bond length is 2.86 Å. In the third Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. In the fourth Sb2- site, Sb2- is bonded to three K1+, two equivalent Ga3+, and one Sb2- atom to form distorted SbK3Ga2Sb octahedra that share corners with two equivalent GaSb4 tetrahedra and an edgeedge with one SbK3Ga2Sb octahedra. The Sb–Sb bond length is 2.86 Å. In the fifth Sb2- site, Sb2- is bonded in a 6-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. In the sixth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to three K1+, two equivalent Ga3+, and one Sb2- atom. In the seventh Sb2- site, Sb2- is bonded in a 7-coordinate geometry to four K1+, two Ga3+, and one Sb2- atom. The Sb–Sb bond length is 2.88 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3(LiSb)4 by Materials Project

Sr3(LiSb)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four Sb+2.50- atoms to form LiSb4 tetrahedra that share a cornercorner with one SrSb6 octahedra, corners with ten equivalent LiSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, and edges with three equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are three shorter (2.89 Å) and one longer (2.95 Å) Li–Sb bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are two shorter (3.48 Å) and four longer (3.50 Å) Sr–Sb bond lengths. In the second Sr2+ site, Sr2+ is bonded to six Sb+2.50- atoms to form SrSb6 octahedra that share corners with four equivalent LiSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, and edges with eight equivalent LiSb4 tetrahedra. There are four shorter (3.36 Å) and two longer (3.40 Å) Sr–Sb bond lengths. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to six equivalent Li1+ and three Sr2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to two equivalent Li1+, six Sr2+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.89 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(CdSb2)2 by Materials Project

Ba3Cd2Sb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb+2.50- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with six equivalent BaSb6 octahedra, corners with seven equivalent CdSb4 tetrahedra, an edgeedge with one BaSb6 octahedra, edges with four equivalent BaSb7 pentagonal bipyramids, edges with three equivalent CdSb4 tetrahedra, a faceface with one BaSb6 octahedra, and faces with three equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Ba–Sb bond distances ranging from 3.59–3.81 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form BaSb6 octahedra that share corners with twelve equivalent BaSb7 pentagonal bipyramids, corners with two equivalent CdSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with two equivalent BaSb7 pentagonal bipyramids, edges with four equivalent CdSb4 tetrahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. There are two shorter (3.49 Å) and four longer (3.50 Å) Ba–Sb bond lengths. Cd2+ is bonded to four Sb+2.50- atoms to form CdSb4 tetrahedra that share a cornercorner with one BaSb6 octahedra, corners with seven equivalent BaSb7 pentagonal bipyramids, corners with two equivalent CdSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with three equivalent BaSb7 pentagonal bipyramids, and edges with two equivalent CdSb4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cd–Sb bond distances ranging from 2.96–3.02 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.88 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 7-coordinate geometry to four Ba2+ and three equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Sb14S23 by Materials Project

Cs4Sb14S23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.01 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.10 Å. In the third Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–4.09 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Cs–S bond distances ranging from 3.58–4.06 Å. There are fourteen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.19 Å. In the second Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–2.97 Å. In the third Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–3.24 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.09 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.51 Å) Sb–S bond lengths. In the sixth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.03 Å. In the seventh Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.45–3.22 Å. In the eighth Sb3+ site, Sb3+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.43–3.20 Å. In the ninth Sb3+ site, Sb3+ is bonded in a see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.45–3.05 Å. In the tenth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.51 Å) Sb–S bond lengths. In the eleventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Sb–S bond distances ranging from 2.43–3.29 Å. In the twelfth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.15 Å. In the thirteenth Sb3+ site, Sb3+ is bonded to five S2- atoms to form a mixture of distorted edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.47–3.15 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.03 Å. There are twenty-three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and three Sb3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Sb3+ atoms. In the third S2- site, S2- is bonded in a distorted L-shaped geometry to one Cs1+ and two Sb3+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and three Sb3+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to three Cs1+ and two Sb3+ atoms. In the sixth S2- site, S2- is bonded to five Sb3+ atoms to form distorted edge-sharing SSb5 square pyramids. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb3+ atoms. In the eighth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two Sb3+ atoms. In the ninth S2- site, S2- is bonded to two Cs1+ and two Sb3+ atoms to form distorted corner-sharing SCs2Sb2 trigonal pyramids. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five Sb3+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the fourteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the fifteenth S2- site, S2- is bonded in a distorted water-like geometry to two Cs1+ and two Sb3+ atoms. In the sixteenth S2- site, S2- is bonded to two Cs1+ and two Sb3+ atoms to form distorted corner-sharing SCs2Sb2 tetrahedra. In the seventeenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to two Cs1+ and three Sb3+ atoms. In the nineteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twentieth S2- site, S2- is bonded in a 3-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twenty-first S2- site, S2- is bonded in a 2-coordinate geometry to two Cs1+ and two Sb3+ atoms. In the twenty-second S2- site, S2- is bonded in a 1-coordinate geometry to five Sb3+ atoms. In the twenty-third S2- site, S2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb5IO7 by Materials Project

Sb5O7I crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted L-shaped geometry to two O2- and one I1- atom. There is one shorter (1.96 Å) and one longer (1.98 Å) Sb–O bond length. The Sb–I bond length is 2.94 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- and two I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.20 Å. There are one shorter (3.12 Å) and one longer (3.54 Å) Sb–I bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.00 Å) and two longer (2.01 Å) Sb–O bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.89–2.19 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 1.90–2.09 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the eighth Sb3+ site, Sb3+ is bonded in a distorted water-like geometry to one O2- and one I1- atom. The Sb–O bond length is 2.01 Å. The Sb–I bond length is 2.75 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.11–2.41 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 2.02–2.73 Å. The Sb–I bond length is 3.53 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.63 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.75 Å. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.59 Å. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.43 Å. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.67 Å. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.23 Å. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to three Sb3+ and four O2- atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to two Sb3+ and two O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Ba6Sb5HO by Materials Project

Rb2Ba6Sb5HO crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to six equivalent Sb+2.60- and two equivalent H1+ atoms. There are four shorter (3.91 Å) and two longer (4.00 Å) Rb–Sb bond lengths. Both Rb–H bond lengths are 3.32 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a single-bond geometry to five Sb+2.60- and one O2- atom. There are a spread of Ba–Sb bond distances ranging from 3.59–3.86 Å. The Ba–O bond length is 2.56 Å. In the second Ba2+ site, Ba2+ is bonded to four equivalent Sb+2.60- and one H1+ atom to form distorted corner-sharing BaSb4H square pyramids. All Ba–Sb bond lengths are 3.58 Å. The Ba–H bond length is 2.66 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 9-coordinate geometry to three equivalent Rb1+, five Ba2+, and one Sb+2.60- atom. The Sb–Sb bond length is 2.94 Å. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to eight equivalent Ba2+ atoms. H1+ is bonded in a linear geometry to four equivalent Rb1+ and two equivalent Ba2+ atoms. O2- is bonded in a tetrahedral geometry to four equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThUSb4 by Materials Project

UThSb4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. U6+ is bonded in a 9-coordinate geometry to nine Sb+2.50- atoms. There are a spread of U–Sb bond distances ranging from 3.11–3.26 Å. Th4+ is bonded in a 9-coordinate geometry to nine Sb+2.50- atoms. There are a spread of Th–Sb bond distances ranging from 3.20–3.36 Å. There are three inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to two equivalent U6+, two equivalent Th4+, and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.09 Å. In the second Sb+2.50- site, Sb+2.50- is bonded to four equivalent U6+ and one Th4+ atom to form distorted SbThU4 square pyramids that share corners with four equivalent SbThU4 square pyramids, edges with four equivalent SbThU4 square pyramids, and edges with four equivalent SbTh4U trigonal bipyramids. In the third Sb+2.50- site, Sb+2.50- is bonded to one U6+ and four equivalent Th4+ atoms to form distorted SbTh4U trigonal bipyramids that share corners with four equivalent SbTh4U trigonal bipyramids, edges with four equivalent SbThU4 square pyramids, and edges with four equivalent SbTh4U trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(LiSb)4 by Materials Project

Ba3(LiSb)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four Sb+2.50- atoms to form LiSb4 tetrahedra that share a cornercorner with one BaSb6 octahedra, corners with ten equivalent LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with three equivalent LiSb4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Li–Sb bond distances ranging from 2.99–3.06 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are two shorter (3.60 Å) and four longer (3.64 Å) Ba–Sb bond lengths. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form BaSb6 octahedra that share corners with four equivalent LiSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, and edges with eight equivalent LiSb4 tetrahedra. There are four shorter (3.49 Å) and two longer (3.54 Å) Ba–Sb bond lengths. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 6-coordinate geometry to six equivalent Li1+ and three Ba2+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to two equivalent Li1+, six Ba2+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.86 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThCrSb3 by Materials Project

ThCrSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine Sb+2.33- atoms. There are a spread of Th–Sb bond distances ranging from 3.24–3.34 Å. Cr3+ is bonded to six Sb+2.33- atoms to form a mixture of corner, edge, and face-sharing CrSb6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are four shorter (2.71 Å) and two longer (2.82 Å) Cr–Sb bond lengths. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to four equivalent Th4+ and four equivalent Sb+2.33- atoms. There are two shorter (3.10 Å) and two longer (3.16 Å) Sb–Sb bond lengths. In the second Sb+2.33- site, Sb+2.33- is bonded in a 5-coordinate geometry to one Th4+ and four equivalent Cr3+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 6-coordinate geometry to four equivalent Th4+ and two equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3O7 by Materials Project

Sb3O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.68 Å. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–49°. There is two shorter (1.95 Å) and four longer (2.01 Å) Sb–O bond length. In the third Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are two shorter (1.96 Å) and four longer (2.06 Å) Sb–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three Sb atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Sb atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Sb atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to four Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ga4Sb5 by Materials Project

Ba3Ga4Sb5 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Sb3- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with two equivalent BaSb6 pentagonal pyramids, a cornercorner with one GaSb4 tetrahedra, an edgeedge with one BaSb6 pentagonal pyramid, edges with two equivalent GaSb4 tetrahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.58–3.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Sb3- atoms. There are a spread of Ba–Sb bond distances ranging from 3.56–3.82 Å. In the third 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 3.48–3.79 Å. In the fourth 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 3.50–3.98 Å. In the fifth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 pentagonal pyramids that share corners with two equivalent BaSb7 pentagonal bipyramids, corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, an edgeedge with one BaSb7 pentagonal bipyramid, edges with two equivalent BaSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.51–3.71 Å. In the sixth Ba2+ site, Ba2+ is bonded to six Sb3- atoms to form distorted BaSb6 pentagonal pyramids that share corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, edges with two equivalent BaSb6 pentagonal pyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.52–3.69 Å. There are eight inequivalent Ga+2.25+ sites. In the first Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. All Ga–Sb bond lengths are 2.72 Å. In the second Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.72 Å) and two longer (2.76 Å) Ga–Sb bond lengths. In the third Ga+2.25+ site, Ga+2.25+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, edges with two equivalent BaSb7 pentagonal bipyramids, and an edgeedge with one BaSb6 pentagonal pyramid. There are a spread of Ga–Sb bond distances ranging from 2.74–2.80 Å. In the fourth Ga+2.25+ site, Ga+2.25+ is bonded to four Sb3- atoms to form GaSb4 tetrahedra that share a cornercorner with one BaSb7 pentagonal bipyramid, corners with two equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, and an edgeedge with one BaSb6 pentagonal pyramid. There are one shorter (2.74 Å) and three longer (2.76 Å) Ga–Sb bond lengths. In the fifth Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.74 Å) and one longer (2.77 Å) Ga–Sb bond lengths. In the sixth Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are one shorter (2.72 Å) and two longer (2.75 Å) Ga–Sb bond lengths. In the seventh Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.76 Å) and one longer (2.89 Å) Ga–Sb bond lengths. In the eighth Ga+2.25+ site, Ga+2.25+ is bonded in a trigonal non-coplanar geometry to three Sb3- atoms. There are two shorter (2.82 Å) and one longer (2.83 Å) Ga–Sb bond lengths. There are ten inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four Ba2+ and three Ga+2.25+ atoms. In the second Sb3- site, Sb3- is bonded to four Ba2+ and two equivalent Ga+2.25+ atoms to form distorted edge-sharing SbBa4Ga2 octahedra. In the third Sb3- site, Sb3- is bonded to three Ba2+ and three Ga+2.25+ atoms to form SbBa3Ga3 octahedra that share corners with four SbBa5Ga octahedra and edges with five SbBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 19–72°. In the fourth Sb3- site, Sb3- is bonded to three Ba2+ and three Ga+2.25+ atoms to form a mixture of edge and corner-sharing SbBa3Ga3 octahedra. The corner-sharing octahedral tilt angles are 75°. In the fifth Sb3- site, Sb3- is bonded in a 3-coordinate geometry to four Ba2+ and three Ga+2.25+ atoms. In the sixth Sb3- site, Sb3- is bonded to five Ba2+ and one Ga+2.25+ atom to form a mixture of distorted edge and corner-sharing SbBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 19–29°. In the seventh Sb3- site, Sb3- is bonded in a 7-coordinate geometry to five Ba2+ and two Ga+2.25+ atoms. In the eighth Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four Ba2+ and three Ga+2.25+ atoms. In the ninth Sb3- site, Sb3- is bonded to three Ba2+ and three Ga+2.25+ atoms to form a mixture of edge and corner-sharing SbBa3Ga3 octahedra. The corner-sharing octahedra tilt angles range from 22–75°. In the tenth Sb3- site, Sb3- is bonded to three Ba2+ and three Ga+2.25+ atoms to form SbBa3Ga3 octahedra that share corners with four SbBa3Ga3 octahedra and edges with five SbBa5Ga octahedra. The corner-sharing octahedra tilt angles range from 29–72°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Sb3 by Materials Project

Eu2Sb3 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to nine Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.31–4.01 Å. In the second Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to nine Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.30–3.98 Å. In the third Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.28–3.48 Å. In the fourth Eu3+ site, Eu3+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Eu–Sb bond distances ranging from 3.26–3.50 Å. There are six inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to six Eu3+ and three Sb2- atoms. There are a spread of Sb–Sb bond distances ranging from 2.96–3.43 Å. In the second Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Eu3+ and two Sb2- atoms. The Sb–Sb bond length is 3.30 Å. In the third Sb2- site, Sb2- is bonded in a 6-coordinate geometry to six Eu3+ and two Sb2- atoms. There are one shorter (3.08 Å) and one longer (3.32 Å) Sb–Sb bond lengths. In the fourth Sb2- site, Sb2- is bonded in a 9-coordinate geometry to six Eu3+ and three Sb2- atoms. The Sb–Sb bond length is 2.96 Å. In the fifth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to five Eu3+ and three Sb2- atoms. The Sb–Sb bond length is 3.11 Å. In the sixth Sb2- site, Sb2- is bonded in a 4-coordinate geometry to five Eu3+ and three Sb2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Antimony redox processes in the environment: A critical review of associated oxidants and reductants

The environmental behavior of antimony (Sb) has recently received greater attention due to the increasing global use of Sb in a range of industrial applications. Although present at trace levels in most natural systems, elevated Sb concentrations in aquatic and terrestrial environments may result from anthropogenic activities. The mobility and toxicity of Sb largely depend on its speciation, which is dependent to a large extent on its oxidation state. To a certain extent, our understanding of the environmental behavior of Sb has been informed by studies of the environmental behavior of arsenic (As), as Sb and As have somewhat similar chemical properties. However, recently it has become evident that the speciation of Sb and As, especially in the context of redox reactions, may be fundamentally different. Therefore, it is crucial to study the biogeochemical processes impacting Sb redox transformations to understand the behavior of Sb in natural and engineered environments. Currently, there is a growing body of literature involving the speciation, mobility, toxicity, and remediation of Sb, and several reviews on these general topics are available; however, a comprehensive review focused on Sb environmental redox chemistry is lacking. Herein, we provide a review of research conducted within the past two decades examining the redox chemistry of Sb in aquatic and terrestrial environments and identifies knowledge gaps that need to be addressed to develop a better understanding of Sb biogeochemistry for improved management of Sb in natural and engineered systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Pyrolyzer Assisted Vapor Transport Deposition of Antimony-Doped Cadmium Telluride

In this study, we developed a new method for in situ Sb doping of CdTe thin films combining vapor transport deposition with a Group V pyrolyzer to address Sb doping concentration and doping efficiency. The Sb doped CdSeTe (CdSeTe:Sb) films were deposited in solar cell structures under variations of Sb dopant source heater, vapor pyrolyzer temperature, and Cd vapor excess. Results indicate that although these parameters do not affect the CdTe morphology or crystal structure, they critically influence doping efficiency and trap concentration. Capacitance-voltage measurements show that a higher dopant heater (TD) or pyrolyzer (TP) temperature leads to higher net carrier concentration, achieving a net carrier concentration of 1016 cm-3 and 20% doping efficiency with a TD/TP combination of 600 degrees C/1100 degrees C. By tuning the Cd/Sb flux ratio during CdSeTe:Sb deposition, the lowest defect concentration is achieved at Cd/Sb of 1.4:1, which produced the best VOC CdSeTe:Sb cell. This demonstrates a path to produce high net carrier concentration polycrystalline CdTe thin film with a low concentration of dopant-induced defects.

14 SOLAR ENERGY↗
DOE OSTI2020

Materials Data on Nd3Sb4Pt7 by Materials Project

Nd3Pt7Sb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six Pt+1.43- atoms to form NdPt6 octahedra that share corners with two equivalent PtNd4Sb2Pt6 cuboctahedra and edges with two equivalent NdPt6 octahedra. There are four shorter (3.29 Å) and two longer (3.33 Å) Nd–Pt bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight Pt+1.43- atoms. There are a spread of Nd–Pt bond distances ranging from 2.98–3.22 Å. There are four inequivalent Pt+1.43- sites. In the first Pt+1.43- site, Pt+1.43- is bonded in a 9-coordinate geometry to four Nd3+, one Pt+1.43-, and four Sb+0.25+ atoms. The Pt–Pt bond length is 2.95 Å. There are a spread of Pt–Sb bond distances ranging from 2.61–2.84 Å. In the second Pt+1.43- site, Pt+1.43- is bonded in a 9-coordinate geometry to three Nd3+, three Pt+1.43-, and three equivalent Sb+0.25+ atoms. There are two shorter (2.84 Å) and one longer (2.85 Å) Pt–Pt bond lengths. There are two shorter (2.65 Å) and one longer (2.79 Å) Pt–Sb bond lengths. In the third Pt+1.43- site, Pt+1.43- is bonded to four equivalent Nd3+, six Pt+1.43-, and two equivalent Sb+0.25+ atoms to form distorted PtNd4Sb2Pt6 cuboctahedra that share corners with two equivalent NdPt6 octahedra and faces with two equivalent PtNd4Sb2Pt6 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. All Pt–Pt bond lengths are 2.98 Å. Both Pt–Sb bond lengths are 3.03 Å. In the fourth Pt+1.43- site, Pt+1.43- is bonded in a 12-coordinate geometry to two equivalent Nd3+, five Pt+1.43-, and three Sb+0.25+ atoms. There are two shorter (2.73 Å) and one longer (2.98 Å) Pt–Sb bond lengths. There are two inequivalent Sb+0.25+ sites. In the first Sb+0.25+ site, Sb+0.25+ is bonded in a 6-coordinate geometry to six Pt+1.43- atoms. In the second Sb+0.25+ site, Sb+0.25+ is bonded in a 5-coordinate geometry to five Pt+1.43- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Sb4Pt7 by Materials Project

Sm3Pt7Sb4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Sm+2.67+ sites. In the first Sm+2.67+ site, Sm+2.67+ is bonded to six Pt2- atoms to form SmPt6 octahedra that share corners with two equivalent PtSm4Sb2Pt6 cuboctahedra and edges with two equivalent SmPt6 octahedra. There are four shorter (3.25 Å) and two longer (3.34 Å) Sm–Pt bond lengths. In the second Sm+2.67+ site, Sm+2.67+ is bonded in a 8-coordinate geometry to eight Pt2- atoms. There are a spread of Sm–Pt bond distances ranging from 2.94–3.21 Å. There are four inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 9-coordinate geometry to four Sm+2.67+, one Pt2-, and four Sb+1.50+ atoms. The Pt–Pt bond length is 2.97 Å. There are a spread of Pt–Sb bond distances ranging from 2.60–2.83 Å. In the second Pt2- site, Pt2- is bonded in a 9-coordinate geometry to three Sm+2.67+, three Pt2-, and three equivalent Sb+1.50+ atoms. All Pt–Pt bond lengths are 2.83 Å. There are two shorter (2.64 Å) and one longer (2.78 Å) Pt–Sb bond lengths. In the third Pt2- site, Pt2- is bonded to four equivalent Sm+2.67+, six Pt2-, and two equivalent Sb+1.50+ atoms to form distorted PtSm4Sb2Pt6 cuboctahedra that share corners with two equivalent SmPt6 octahedra and faces with two equivalent PtSm4Sb2Pt6 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. All Pt–Pt bond lengths are 2.95 Å. Both Pt–Sb bond lengths are 3.04 Å. In the fourth Pt2- site, Pt2- is bonded in a 10-coordinate geometry to two equivalent Sm+2.67+, five Pt2-, and three Sb+1.50+ atoms. There are two shorter (2.72 Å) and one longer (3.00 Å) Pt–Sb bond lengths. There are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded in a 6-coordinate geometry to six Pt2- atoms. In the second Sb+1.50+ site, Sb+1.50+ is bonded in a 5-coordinate geometry to five Pt2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5Sb3 by Materials Project

Yb5Sb3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded to five Sb atoms to form distorted edge-sharing YbSb5 square pyramids. There are one shorter (3.20 Å) and four longer (3.27 Å) Yb–Sb bond lengths. In the second Yb site, Yb is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Yb–Sb bond distances ranging from 3.08–3.43 Å. In the third Yb site, Yb is bonded in a 5-coordinate geometry to six Sb atoms. There are a spread of Yb–Sb bond distances ranging from 3.19–3.76 Å. In the fourth Yb site, Yb is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Yb–Sb bond distances ranging from 3.06–3.71 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Yb atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to eight Yb atoms.

36 MATERIALS SCIENCE↗