Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Sb”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 559 records · Page 31
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Fe7Sb10(Cl4O9)2 by Materials Project

Fe7Sb10(O9Cl4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe7Sb10(O9Cl4)2 sheet oriented in the (1, 1, 0) direction. there are four inequivalent Fe+2.86+ sites. In the first Fe+2.86+ site, Fe+2.86+ is bonded to three O2- and three Cl1- atoms to form distorted edge-sharing FeCl3O3 octahedra. There are a spread of Fe–O bond distances ranging from 2.11–2.25 Å. There are a spread of Fe–Cl bond distances ranging from 2.51–2.70 Å. In the second Fe+2.86+ site, Fe+2.86+ is bonded in a 6-coordinate geometry to four O2- and two Cl1- atoms. There are a spread of Fe–O bond distances ranging from 2.05–2.25 Å. There are one shorter (2.52 Å) and one longer (2.96 Å) Fe–Cl bond lengths. In the third Fe+2.86+ site, Fe+2.86+ is bonded to four O2- and two Cl1- atoms to form distorted edge-sharing FeCl2O4 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.24 Å. There are one shorter (2.67 Å) and one longer (2.68 Å) Fe–Cl bond lengths. In the fourth Fe+2.86+ site, Fe+2.86+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted edge-sharing FeCl4O2 octahedra. Both Fe–O bond lengths are 1.94 Å. There are two shorter (2.61 Å) and two longer (2.84 Å) Fe–Cl bond lengths. There are five inequivalent Sb+2.40+ sites. In the first Sb+2.40+ site, Sb+2.40+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the second Sb+2.40+ site, Sb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.19 Å. In the third Sb+2.40+ site, Sb+2.40+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.08 Å. In the fourth Sb+2.40+ site, Sb+2.40+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.24 Å. In the fifth Sb+2.40+ site, Sb+2.40+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Fe+2.86+ and one Sb+2.40+ atom to form a mixture of edge and corner-sharing OFe3Sb tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe+2.86+ and two equivalent Sb+2.40+ atoms. In the third O2- site, O2- is bonded to three Fe+2.86+ and one Sb+2.40+ atom to form a mixture of distorted edge and corner-sharing OFe3Sb tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe+2.86+ and two Sb+2.40+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+2.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb+2.40+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Fe+2.86+ and two Sb+2.40+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Fe+2.86+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Fe+2.86+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted water-like geometry to two Fe+2.86+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5(FeSb)4 by Materials Project

Ti5(FeSb)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.71 Å) and three longer (2.74 Å) Ti–Fe bond lengths. There are three shorter (2.81 Å) and one longer (2.85 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.64 Å) and three longer (2.78 Å) Ti–Fe bond lengths. There are one shorter (2.63 Å) and three longer (2.70 Å) Ti–Sb bond lengths. In the third Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.64 Å) and three longer (2.69 Å) Ti–Fe bond lengths. There are three shorter (2.67 Å) and one longer (2.74 Å) Ti–Sb bond lengths. In the fourth Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are three shorter (2.72 Å) and one longer (2.79 Å) Ti–Fe bond lengths. There are three shorter (2.70 Å) and one longer (2.71 Å) Ti–Sb bond lengths. In the fifth Ti site, Ti is bonded in a body-centered cubic geometry to four Fe and four Sb atoms. There are one shorter (2.61 Å) and three longer (2.69 Å) Ti–Fe bond lengths. There are one shorter (2.78 Å) and three longer (2.84 Å) Ti–Sb bond lengths. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 7-coordinate geometry to seven Ti atoms. In the second Fe site, Fe is bonded in a 11-coordinate geometry to five Ti and six Sb atoms. There are three shorter (2.96 Å) and three longer (3.26 Å) Fe–Sb bond lengths. In the third Fe site, Fe is bonded in a 4-coordinate geometry to four Ti and six Sb atoms. There are three shorter (3.06 Å) and three longer (3.18 Å) Fe–Sb bond lengths. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to four Ti and six Sb atoms. There are three shorter (3.04 Å) and three longer (3.15 Å) Fe–Sb bond lengths. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five Ti and three equivalent Fe atoms. In the second Sb site, Sb is bonded to four Ti and six Fe atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra. In the third Sb site, Sb is bonded in a 10-coordinate geometry to seven Ti and three equivalent Fe atoms. In the fourth Sb site, Sb is bonded to four Ti and six Fe atoms to form a mixture of distorted face and corner-sharing SbTi4Fe6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3Pd8 by Materials Project

Pd8Sb3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to five Pd and three Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.90–3.32 Å. There are a spread of Pd–Sb bond distances ranging from 2.70–2.80 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd and four Sb atoms. All Pd–Pd bond lengths are 3.20 Å. There are one shorter (2.69 Å) and three longer (2.80 Å) Pd–Sb bond lengths. In the third Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Sb atoms. There are one shorter (2.77 Å) and three longer (2.86 Å) Pd–Pd bond lengths. There are one shorter (2.71 Å) and three longer (2.81 Å) Pd–Sb bond lengths. In the fourth Pd site, Pd is bonded in a 3-coordinate geometry to five Pd and three Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–3.29 Å. There are a spread of Pd–Sb bond distances ranging from 2.70–2.82 Å. In the fifth Pd site, Pd is bonded in a 4-coordinate geometry to three equivalent Pd and four Sb atoms. All Pd–Pd bond lengths are 3.14 Å. There are one shorter (2.70 Å) and three longer (2.82 Å) Pd–Sb bond lengths. In the sixth Pd site, Pd is bonded in a 11-coordinate geometry to seven Pd and four Sb atoms. All Pd–Pd bond lengths are 2.87 Å. There are one shorter (2.66 Å) and three longer (2.81 Å) Pd–Sb bond lengths. In the seventh Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.93–3.12 Å. There are a spread of Pd–Sb bond distances ranging from 2.63–2.89 Å. In the eighth Pd site, Pd is bonded in a 4-coordinate geometry to nine Pd and four Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.63–2.90 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 10-coordinate geometry to ten Pd atoms. In the second Sb site, Sb is bonded in a distorted q6 geometry to ten Pd atoms. In the third Sb site, Sb is bonded in a body-centered cubic geometry to eight Pd atoms. In the fourth Sb site, Sb is bonded in a distorted q6 geometry to ten Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbPt7 by Materials Project

Pt7Sb crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are twenty-five inequivalent Pt+0.43- sites. In the first Pt+0.43- site, Pt+0.43- is bonded to twelve Pt+0.43- atoms to form PtPt12 cuboctahedra that share corners with twelve equivalent PtPt12 cuboctahedra, edges with twenty-four PtSb2Pt10 cuboctahedra, faces with six equivalent SbPt12 cuboctahedra, and faces with twelve PtSb2Pt10 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. In the second Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the third Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the fourth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the fifth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the sixth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the seventh Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the eighth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the ninth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the tenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the eleventh Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twelfth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the thirteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the fourteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the fifteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the sixteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the seventeenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the eighteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the nineteenth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twentieth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twenty-first Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. The Pt–Pt bond length is 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twenty-second Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twenty-third Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Pt bond lengths are 2.85 Å. Both Pt–Sb bond lengths are 2.85 Å. In the twenty-fourth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Sb bond lengths are 2.85 Å. In the twenty-fifth Pt+0.43- site, Pt+0.43- is bonded to ten Pt+0.43- and two equivalent Sb3+ atoms to form PtSb2Pt10 cuboctahedra that share corners with twelve PtSb2Pt10 cuboctahedra, edges with four equivalent SbPt12 cuboctahedra, edges with twenty PtPt12 cuboctahedra, faces with two equivalent SbPt12 cuboctahedra, and faces with sixteen PtPt12 cuboctahedra. Both Pt–Sb bond lengths are 2.85 Å. Sb3+ is bonded to twelve Pt+0.43- atoms to form SbPt12 cuboctahedra that share corners with twelve equivalent SbPt12 cuboctahedra, edges with twenty-four PtSb2Pt10 cuboctahedra, and faces with eighteen PtPt12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCoSb3 by Materials Project

CeCoSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.18–3.31 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.20–3.41 Å. Co2+ is bonded to six Sb+1.67- atoms to form a mixture of face, edge, and corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Co–Sb bond distances ranging from 2.58–2.66 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+, four equivalent Co2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.15 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Ce3+, two equivalent Co2+, and one Sb+1.67- atom. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Ce3+ and two equivalent Co2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.10 Å. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeNiSb3 by Materials Project

CeNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.17–3.31 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.20–3.39 Å. Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of corner, edge, and face-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ni–Sb bond distances ranging from 2.58–2.69 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Ce3+, two equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.19 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Ce3+ and two equivalent Ni2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.04–3.13 Å. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+, four equivalent Ni2+, and one Sb+1.67- atom. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCoSb3 by Materials Project

PrCoSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.36 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Pr–Sb bond distances ranging from 3.25–3.49 Å. Co2+ is bonded to six Sb+1.67- atoms to form a mixture of corner, edge, and face-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Co–Sb bond distances ranging from 2.58–2.65 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Pr3+, four equivalent Co2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.12 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent Co2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 4-coordinate geometry to one Pr3+ and four equivalent Co2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Pr3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.11 Å. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Pr3+, two equivalent Co2+, and one Sb+1.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNiSb3 by Materials Project

LaNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.25–3.39 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.26–3.52 Å. Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of corner, edge, and face-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ni–Sb bond distances ranging from 2.59–2.71 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four La3+, two equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.12 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.04–3.16 Å. In the third Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one La3+ and four equivalent Ni2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Ni2+ atoms. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to one La3+, four equivalent Ni2+, and one Sb+1.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCoSb3 by Materials Project

LaCoSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.26–3.39 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.54 Å. Co2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Co–Sb bond distances ranging from 2.59–2.66 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 4-coordinate geometry to one La3+ and four equivalent Co2+ atoms. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to one La3+, four equivalent Co2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.11 Å. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Co2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.12 Å. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four La3+, two equivalent Co2+, and one Sb+1.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCoSb3 by Materials Project

NdCoSb3 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 Sb+1.67- atoms. There are a spread of Nd–Sb bond distances ranging from 3.22–3.35 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Nd–Sb bond distances ranging from 3.23–3.47 Å. Co2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Co–Sb bond distances ranging from 2.58–2.65 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Nd3+, two equivalent Co2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.12 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Nd3+, four equivalent Co2+, and one Sb+1.67- atom. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Nd3+ and two equivalent Co2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 4-coordinate geometry to one Nd3+ and four equivalent Co2+ atoms. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Nd3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr2Fe3Sb3O16 by Materials Project

Li4Cr2Fe3Sb3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with three equivalent CrO6 octahedra, corners with four SbO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.77–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two SbO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of Li–O bond distances ranging from 1.82–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four FeO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.93–2.17 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.23 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four SbO6 octahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 1.95–2.39 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, and edges with four SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 2.12–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.09–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 2.01–2.15 Å. There are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sb–O bond distances ranging from 1.98–2.08 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sb–O bond distances ranging from 1.99–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Cr3+, and two Sb+4.33+ atoms to form distorted OLiCrSb2 trigonal pyramids that share corners with four OLiFeSb2 tetrahedra and edges with two OLiCrFeSb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb+4.33+ atoms to form distorted OLiFeSb2 tetrahedra that share corners with four OLiCrFeSb tetrahedra and corners with two equivalent OLiCrSb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sb+4.33+ atom to form distorted corner-sharing OLiFe2Sb tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom to form distorted OLiCrFeSb tetrahedra that share corners with three OLiFeSb2 tetrahedra, a cornercorner with one OLiCrSb2 trigonal pyramid, an edgeedge with one OLiCrFeSb tetrahedra, and an edgeedge with one OLiCrSb2 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom to form distorted OLiCrFeSb tetrahedra that share corners with three OLiFeSb2 tetrahedra, a cornercorner with one OLiCrSb2 trigonal pyramid, an edgeedge with one OLiCrFeSb tetrahedra, and an edgeedge with one OLiCrSb2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, and two Sb+4.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Sb+4.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Cr3+, and two Fe3+ atoms to form distorted corner-sharing OLiCrFe2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSb3Pd by Materials Project

LaPdSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.30–3.39 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.57 Å. Pd2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing PdSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Pd–Sb bond distances ranging from 2.73–2.83 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four La3+, two equivalent Pd2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.05 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one La3+ and four equivalent Pd2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to one La3+, four equivalent Pd2+, and one Sb+1.67- atom. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Pd2+ atoms. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.13–3.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr7Sb4 by Materials Project

Zr7Sb4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.14 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.88–3.17 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.90–3.06 Å. In the fourth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.91–3.20 Å. In the fifth Zr site, Zr is bonded to six Sb atoms to form a mixture of distorted edge and corner-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–Sb bond distances ranging from 2.97–3.08 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.32 Å. In the seventh Zr site, Zr is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.88–3.00 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Zr atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8Cl2O11 by Materials Project

Sb8O11Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sb8O11Cl2 sheet oriented in the (1, 0, 0) direction. there are sixteen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.26 Å. The Sb–Cl bond length is 3.22 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.36 Å. The Sb–Cl bond length is 3.09 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.25 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.13 Å. The Sb–Cl bond length is 2.80 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.63 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. The Sb–Cl bond length is 3.26 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.28 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. The Sb–Cl bond length is 2.82 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.31 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.31 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.35 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.97 Å) and two longer (2.01 Å) Sb–O bond length. In the thirteenth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.41 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.64 Å. The Sb–Cl bond length is 3.05 Å. In the fifteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.08 Å. The Sb–Cl bond length is 3.00 Å. In the sixteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.44 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ and one Cl1- atom. The O–Cl bond length is 3.18 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Sb3+ and one O2- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8Br2O11 by Materials Project

Sb8O11Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.60 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.28 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.37 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.29 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.30 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.97 Å) and two longer (2.01 Å) Sb–O bond length. In the seventh Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.59 Å. The Sb–Br bond length is 3.26 Å. In the eighth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.28 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.09 Å. The Sb–Br bond length is 3.05 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.39 Å. The Sb–Br bond length is 3.22 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. The Sb–Br bond length is 3.35 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.64 Å. In the thirteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.51 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. The Sb–Br bond length is 3.15 Å. In the fifteenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. The Sb–Br bond length is 3.25 Å. In the sixteenth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.29 Å. The Sb–Br bond length is 3.33 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ and one Br1- atom. The O–Br bond length is 3.68 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one Br1- atom. The O–Br bond length is 3.57 Å. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ and one Br1- atom. The O–Br bond length is 3.36 Å. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 8-coordinate geometry to two Sb3+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to three Sb3+ and three O2- atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr14MnSb11 by Materials Project

Sr14MnSb11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Sb+2.73- atoms. There are a spread of Sr–Sb bond distances ranging from 3.35–3.56 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb+2.73- atoms to form SrSb6 octahedra that share corners with four SrSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Sr–Sb bond distances ranging from 3.38–3.47 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.73- atoms to form SrSb6 octahedra that share corners with eight SrSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, and faces with two equivalent SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Sr–Sb bond distances ranging from 3.31–3.58 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb+2.73- atoms. There are a spread of Sr–Sb bond distances ranging from 3.32–3.89 Å. Mn2+ is bonded to four equivalent Sb+2.73- atoms to form MnSb4 tetrahedra that share corners with twelve SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. All Mn–Sb bond lengths are 2.79 Å. There are four inequivalent Sb+2.73- sites. In the first Sb+2.73- site, Sb+2.73- is bonded in a 10-coordinate geometry to eight Sr2+ and two equivalent Sb+2.73- atoms. Both Sb–Sb bond lengths are 3.31 Å. In the second Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. In the third Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to seven Sr2+ and one Mn2+ atom. In the fourth Sb+2.73- site, Sb+2.73- is bonded in a 9-coordinate geometry to eight Sr2+ and one Sb+2.73- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(SbS)2 by Materials Project

Li7(SbS)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb+1.50- and one S2- atom. There are two shorter (2.91 Å) and one longer (3.15 Å) Li–Sb bond lengths. The Li–S bond length is 2.40 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Sb+1.50- and two S2- atoms. The Li–Sb bond length is 2.82 Å. There are one shorter (2.36 Å) and one longer (2.45 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form a mixture of distorted corner and edge-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 3.02 Å. There are a spread of Li–S bond distances ranging from 2.39–2.45 Å. In the fourth Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form a mixture of distorted corner and edge-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 3.02 Å. There are a spread of Li–S bond distances ranging from 2.46–2.48 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Sb+1.50- and two equivalent S2- atoms. The Li–Sb bond length is 2.78 Å. There are one shorter (2.33 Å) and one longer (2.43 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three equivalent Sb+1.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.89–3.21 Å. The Li–S bond length is 2.47 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb+1.50- and two S2- atoms. There are one shorter (2.84 Å) and one longer (2.92 Å) Li–Sb bond lengths. There are one shorter (2.37 Å) and one longer (2.42 Å) Li–S 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 four Li1+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.92 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 9-coordinate geometry to eight Li1+ and one Sb+1.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to seven Li1+ atoms to form distorted edge-sharing SLi7 pentagonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(SbS)2 by Materials Project

Li7(SbS)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.86 Å) and one longer (2.95 Å) Li–Sb bond lengths. There are one shorter (2.41 Å) and one longer (2.48 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.86 Å) and one longer (2.97 Å) Li–Sb bond lengths. There are one shorter (2.42 Å) and one longer (2.48 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.72 Å) and one longer (2.80 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.40 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.90 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.43 Å) and one longer (2.44 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.90 Å) and one longer (2.99 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.41 Å. In the sixth Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 trigonal pyramids. There are one shorter (2.87 Å) and one longer (3.05 Å) Li–Sb bond lengths. There are one shorter (2.48 Å) and one longer (2.52 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 trigonal pyramids. There are one shorter (2.87 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.48 Å) and one longer (2.53 Å) Li–S bond lengths. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to seven Li1+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.79 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to seven Li1+ and one Sb+1.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to seven Li1+ atoms to form a mixture of distorted corner and edge-sharing SLi7 pentagonal bipyramids. In the second S2- site, S2- is bonded to seven Li1+ atoms to form a mixture of distorted corner and edge-sharing SLi7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗