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DOE OSTI2020

Materials Data on Pr8Sb14Pt17 by Materials Project

Pr8Pt17Sb14 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.22–3.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to nine Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.44–3.85 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.22–3.57 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.33–3.65 Å. There are seven inequivalent Pt+1.76- sites. In the first Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to three Pr3+ and four Sb+0.43+ atoms. There are three shorter (2.66 Å) and one longer (2.76 Å) Pt–Sb bond lengths. In the second Pt+1.76- site, Pt+1.76- is bonded in a 11-coordinate geometry to four Pr3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Pt–Pt bond lengths. There are two shorter (2.78 Å) and two longer (2.94 Å) Pt–Sb bond lengths. In the third Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four equivalent Pr3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.62–2.81 Å. In the fourth Pt+1.76- site, Pt+1.76- is bonded in a 11-coordinate geometry to four Pr3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are one shorter (2.99 Å) and two longer (3.03 Å) Pt–Pt bond lengths. There are a spread of Pt–Sb bond distances ranging from 2.64–2.72 Å. In the fifth Pt+1.76- site, Pt+1.76- is bonded in a 12-coordinate geometry to three Pr3+, two equivalent Pt+1.76-, and three Sb+0.43+ atoms. There are one shorter (2.68 Å) and two longer (2.75 Å) Pt–Sb bond lengths. In the sixth Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four Pr3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.60–2.78 Å. In the seventh Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to five Pr3+ and five Sb+0.43+ atoms. There are one shorter (2.71 Å) and four longer (2.72 Å) Pt–Sb bond lengths. There are six inequivalent Sb+0.43+ sites. In the first Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the second Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the third Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the fourth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form a mixture of distorted edge and corner-sharing SbPt5 square pyramids. In the fifth Sb+0.43+ site, Sb+0.43+ is bonded in a 2-coordinate geometry to two equivalent Pt+1.76- atoms. In the sixth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form distorted corner-sharing SbPt5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7Sb10(Br4O9)2 by Materials Project

Fe7Sb10(O9Br4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Fe7Sb10(O9Br4)2 sheet oriented in the (1, 0, 1) direction. there are four inequivalent Fe+2.86+ sites. In the first Fe+2.86+ site, Fe+2.86+ is bonded in a distorted octahedral geometry to three O2- and three Br1- atoms. There are two shorter (2.13 Å) and one longer (2.24 Å) Fe–O bond lengths. There are a spread of Fe–Br bond distances ranging from 2.65–2.87 Å. In the second Fe+2.86+ site, Fe+2.86+ is bonded in a 6-coordinate geometry to four O2- and two Br1- atoms. 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 (3.10 Å) Fe–Br bond lengths. In the third Fe+2.86+ site, Fe+2.86+ is bonded in a 4-coordinate geometry to four O2- and two Br1- atoms. There are a spread of Fe–O bond distances ranging from 2.06–2.22 Å. There are one shorter (2.87 Å) and one longer (2.92 Å) Fe–Br bond lengths. In the fourth Fe+2.86+ site, Fe+2.86+ is bonded in a distorted linear geometry to two equivalent O2- and four Br1- atoms. Both Fe–O bond lengths are 1.95 Å. There are two shorter (2.75 Å) and two longer (2.92 Å) Fe–Br bond lengths. There are five inequivalent Sb+2.40+ sites. In the first 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 1.97–2.08 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 2.05–2.20 Å. In the third Sb+2.40+ site, Sb+2.40+ 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 3.15 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 2.04–2.25 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 2.01–2.03 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 corner and edge-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 corner and edge-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 Br1- sites. In the first Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Fe+2.86+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two Fe+2.86+ and one Sb+2.40+ atom. In the third Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Fe+2.86+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3S2XeN(O2F9)2 by Materials Project

XeSb3NS2(O2F9)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeSb3NS2(O2F9)2 clusters. Xe is bonded in a linear geometry to one N and one F atom. The Xe–N bond length is 2.13 Å. The Xe–F bond length is 2.44 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sb–F bond distances ranging from 1.88–2.10 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sb–F bond distances ranging from 1.88–2.15 Å. In the third Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Sb–F bond distances ranging from 1.88–2.04 Å. N is bonded in a trigonal planar geometry to one Xe and two S atoms. There is one shorter (1.69 Å) and one longer (1.73 Å) N–S bond length. There are two inequivalent S sites. In the first S site, S is bonded to one N, two O, and one F atom to form distorted corner-sharing SNO2F tetrahedra. Both S–O bond lengths are 1.42 Å. The S–F bond length is 1.58 Å. In the second S site, S is bonded to one N, two O, and one F atom to form corner-sharing SNO2F tetrahedra. There is one shorter (1.42 Å) and one longer (1.43 Å) S–O bond length. The S–F bond length is 1.57 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. There are eighteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the ninth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one S atom. In the thirteenth F site, F is bonded in a single-bond geometry to one S atom. In the fourteenth F site, F is bonded in a distorted linear geometry to one Xe and one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventeenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eighteenth F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3WC6O6F17 by Materials Project

WSbF6(CO)6Sb2F11 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules, two Sb2F11 clusters, and two WSbF6 clusters. In each Sb2F11 cluster, there are two inequivalent Sb+0.33- sites. In the first Sb+0.33- site, Sb+0.33- is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb+0.33- site, Sb+0.33- is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Sb–F bond distances ranging from 1.90–2.10 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+0.33- atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In each WSbF6 cluster, W6+ is bonded in a single-bond geometry to one F1- atom. The W–F bond length is 2.14 Å. Sb+0.33- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one W6+ and one Sb+0.33- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H10(CF2)3 by Materials Project

C3SbH10SbF6 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight C3SbH10 clusters and eight SbF6 clusters. In four of the C3SbH10 clusters, there are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. Sb is bonded in a tetrahedral geometry to three C+1.33- and one H1+ atom. The Sb–H bond length is 1.69 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Sb atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In four of the C3SbH10 clusters, there are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the second C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. In the third C+1.33- site, C+1.33- is bonded in a distorted trigonal non-coplanar geometry to one Sb and three H1+ atoms. The C–Sb bond length is 2.12 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. Sb is bonded in a tetrahedral geometry to three C+1.33- and one H1+ atom. The Sb–H bond length is 1.69 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one Sb atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.94 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11Sb10 by Materials Project

Ca11Sb10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.20- atoms to form a mixture of distorted edge, corner, and face-sharing CaSb7 pentagonal bipyramids. There are a spread of Ca–Sb bond distances ranging from 3.18–3.59 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ca–Sb bond distances ranging from 2.98–3.76 Å. In the third Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Sb+2.20- atoms. There are four shorter (3.52 Å) and five longer (3.59 Å) Ca–Sb bond lengths. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven Sb+2.20- atoms. There are a spread of Ca–Sb bond distances ranging from 3.20–3.49 Å. There are five inequivalent Sb+2.20- sites. In the first Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the second Sb+2.20- site, Sb+2.20- is bonded in a 9-coordinate geometry to nine Ca2+ atoms. In the third Sb+2.20- site, Sb+2.20- is bonded in a 11-coordinate geometry to seven Ca2+ and four Sb+2.20- atoms. There are two shorter (3.05 Å) and two longer (3.34 Å) Sb–Sb bond lengths. In the fourth Sb+2.20- site, Sb+2.20- is bonded in a 8-coordinate geometry to eight Ca2+ atoms. In the fifth Sb+2.20- site, Sb+2.20- is bonded in a 10-coordinate geometry to eight Ca2+ and two Sb+2.20- atoms. The Sb–Sb bond length is 2.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca9Zn4Sb9 by Materials Project

Ca9Zn4Sb9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.89- atoms to form CaSb6 octahedra that share corners with eight CaSb6 octahedra, corners with six ZnSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with four equivalent CaSb5 square pyramids, edges with two equivalent ZnSb4 tetrahedra, and faces with two equivalent CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are two shorter (3.26 Å) and four longer (3.33 Å) Ca–Sb bond lengths. In the second Ca2+ site, Ca2+ is bonded to five Sb+2.89- atoms to form distorted CaSb5 square pyramids that share corners with eight CaSb6 octahedra, edges with four CaSb6 octahedra, edges with two equivalent CaSb5 square pyramids, and edges with four ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of Ca–Sb bond distances ranging from 3.16–3.24 Å. In the third Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five Sb+2.89- atoms. There are a spread of Ca–Sb bond distances ranging from 3.13–3.25 Å. In the fourth Ca2+ site, Ca2+ is bonded to six Sb+2.89- atoms to form CaSb6 octahedra that share corners with six CaSb6 octahedra, corners with four equivalent CaSb5 square pyramids, corners with two equivalent ZnSb4 tetrahedra, edges with four CaSb6 octahedra, edges with two equivalent CaSb5 square pyramids, and edges with four equivalent ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Ca–Sb bond distances ranging from 3.18–3.38 Å. In the fifth Ca2+ site, Ca2+ is bonded to six Sb+2.89- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, corners with four equivalent CaSb5 square pyramids, corners with six ZnSb4 tetrahedra, edges with four CaSb6 octahedra, an edgeedge with one ZnSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one ZnSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 0–54°. There are a spread of Ca–Sb bond distances ranging from 3.24–3.48 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Sb+2.89- atoms to form ZnSb4 tetrahedra that share corners with seven CaSb6 octahedra, corners with four ZnSb4 tetrahedra, an edgeedge with one CaSb6 octahedra, edges with two equivalent CaSb5 square pyramids, and a faceface with one CaSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–60°. There are a spread of Zn–Sb bond distances ranging from 2.71–2.97 Å. In the second Zn2+ site, Zn2+ is bonded to four Sb+2.89- atoms to form ZnSb4 tetrahedra that share corners with four CaSb6 octahedra, corners with three ZnSb4 tetrahedra, edges with five CaSb6 octahedra, and edges with two equivalent CaSb5 square pyramids. The corner-sharing octahedra tilt angles range from 21–54°. There are a spread of Zn–Sb bond distances ranging from 2.72–2.85 Å. There are five inequivalent Sb+2.89- sites. In the first Sb+2.89- site, Sb+2.89- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms. In the second Sb+2.89- site, Sb+2.89- is bonded to six Ca2+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing SbCa6Zn pentagonal bipyramids. In the third Sb+2.89- site, Sb+2.89- is bonded in a 8-coordinate geometry to six Ca2+ and two Zn2+ atoms. In the fourth Sb+2.89- site, Sb+2.89- is bonded in a distorted body-centered cubic geometry to six Ca2+ and two equivalent Zn2+ atoms. In the fifth Sb+2.89- site, Sb+2.89- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Ga4Sb9 by Materials Project

Ba7Ga4Sb9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to six Sb+2.89- atoms. There are a spread of Ba–Sb bond distances ranging from 3.38–3.85 Å. In the second Ba2+ site, Ba2+ is bonded to seven Sb+2.89- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with five equivalent BaSb7 pentagonal bipyramids, corners with five GaSb4 tetrahedra, edges with three equivalent BaSb7 pentagonal bipyramids, edges with four equivalent BaSb6 pentagonal pyramids, edges with two equivalent GaSb4 tetrahedra, faces with two equivalent BaSb7 pentagonal bipyramids, and a faceface with one GaSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.51–3.84 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb+2.89- atoms to form distorted BaSb6 pentagonal pyramids that share corners with two equivalent BaSb6 pentagonal pyramids, corners with seven GaSb4 tetrahedra, edges with eight equivalent BaSb7 pentagonal bipyramids, edges with two equivalent BaSb6 pentagonal pyramids, and a faceface with one GaSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.52–3.84 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb+2.89- atoms to form GaSb4 tetrahedra that share corners with four equivalent BaSb7 pentagonal bipyramids, corners with four equivalent BaSb6 pentagonal pyramids, corners with two equivalent GaSb4 tetrahedra, edges with four equivalent BaSb7 pentagonal bipyramids, and an edgeedge with one GaSb4 tetrahedra. There are a spread of Ga–Sb bond distances ranging from 2.71–2.80 Å. In the second Ga3+ site, Ga3+ is bonded to four Sb+2.89- atoms to form GaSb4 tetrahedra that share corners with six equivalent BaSb7 pentagonal bipyramids, corners with three equivalent BaSb6 pentagonal pyramids, corners with three GaSb4 tetrahedra, faces with two equivalent BaSb7 pentagonal bipyramids, and a faceface with one BaSb6 pentagonal pyramid. There are a spread of Ga–Sb bond distances ranging from 2.65–2.78 Å. There are five inequivalent Sb+2.89- sites. In the first Sb+2.89- site, Sb+2.89- is bonded in a 2-coordinate geometry to four equivalent Ba2+, two equivalent Ga3+, and one Sb+2.89- atom. The Sb–Sb bond length is 3.31 Å. In the second Sb+2.89- site, Sb+2.89- is bonded in a 3-coordinate geometry to six Ba2+ and two equivalent Ga3+ atoms. In the third Sb+2.89- site, Sb+2.89- is bonded in a 7-coordinate geometry to six Ba2+ and one Ga3+ atom. In the fourth Sb+2.89- site, Sb+2.89- is bonded to five Ba2+ and two Ga3+ atoms to form a mixture of distorted corner, edge, and face-sharing SbBa5Ga2 pentagonal bipyramids. In the fifth Sb+2.89- site, Sb+2.89- is bonded in a 2-coordinate geometry to four equivalent Ba2+, two equivalent Ga3+, and one Sb+2.89- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5(AlSb3)2 by Materials Project

Sr5Al2Sb6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven Sb+2.67- atoms. There are a spread of Sr–Sb bond distances ranging from 3.41–3.85 Å. In the second Sr2+ site, Sr2+ is bonded to seven Sb+2.67- atoms to form distorted SrSb7 pentagonal bipyramids that share corners with two equivalent SrSb6 octahedra, corners with six AlSb4 tetrahedra, edges with two equivalent SrSb7 pentagonal bipyramids, an edgeedge with one AlSb4 tetrahedra, and faces with four equivalent SrSb6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Sr–Sb bond distances ranging from 3.21–3.81 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.67- atoms to form SrSb6 octahedra that share corners with two equivalent SrSb6 octahedra, a cornercorner with one SrSb7 pentagonal bipyramid, corners with two equivalent AlSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, edges with three AlSb4 tetrahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sr–Sb bond distances ranging from 3.25–3.48 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with four equivalent SrSb6 octahedra, corners with three equivalent SrSb7 pentagonal bipyramids, a cornercorner with one AlSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, an edgeedge with one SrSb7 pentagonal bipyramid, and an edgeedge with one AlSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Al–Sb bond distances ranging from 2.69–2.80 Å. In the second Al3+ site, Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with three equivalent SrSb7 pentagonal bipyramids, a cornercorner with one AlSb4 tetrahedra, edges with four equivalent SrSb6 octahedra, and an edgeedge with one AlSb4 tetrahedra. There are a spread of Al–Sb bond distances ranging from 2.69–2.76 Å. There are five inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to five Sr2+ and two Al3+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a 1-coordinate geometry to six Sr2+, one Al3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.95 Å. In the third Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to six Sr2+ and one Al3+ atom. In the fourth Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Sr2+ and two Al3+ atoms. In the fifth Sb+2.67- site, Sb+2.67- is bonded in a 9-coordinate geometry to eight Sr2+ and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Tl2Sb3 by Materials Project

K6Tl2Sb3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are seven inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to three Tl1+ and four Sb+2.67- atoms. There are a spread of K–Tl bond distances ranging from 3.71–3.95 Å. There are a spread of K–Sb bond distances ranging from 3.60–3.76 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to two equivalent Tl1+ and four Sb+2.67- atoms. There are one shorter (3.66 Å) and one longer (3.89 Å) K–Tl bond lengths. There are a spread of K–Sb bond distances ranging from 3.67–3.80 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to one Tl1+ and four Sb+2.67- atoms. The K–Tl bond length is 3.49 Å. There are a spread of K–Sb bond distances ranging from 3.59–3.76 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to one Tl1+ and four Sb+2.67- atoms. The K–Tl bond length is 3.49 Å. There are a spread of K–Sb bond distances ranging from 3.66–3.72 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to two equivalent Tl1+ and four Sb+2.67- atoms. There are one shorter (3.64 Å) and one longer (3.91 Å) K–Tl bond lengths. There are a spread of K–Sb bond distances ranging from 3.60–3.87 Å. In the sixth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four Sb+2.67- atoms. There are two shorter (3.53 Å) and two longer (3.63 Å) K–Sb bond lengths. In the seventh K1+ site, K1+ is bonded in a see-saw-like geometry to four Sb+2.67- atoms. There are two shorter (3.53 Å) and two longer (3.70 Å) K–Sb bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six K1+, one Tl1+, and three Sb+2.67- atoms. The Tl–Tl bond length is 3.77 Å. There are a spread of Tl–Sb bond distances ranging from 3.26–3.28 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to three K1+, two Tl1+, and three Sb+2.67- atoms. The Tl–Tl bond length is 3.30 Å. There are a spread of Tl–Sb bond distances ranging from 3.13–3.22 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 10-coordinate geometry to eight K1+ and two Tl1+ atoms. In the second Sb+2.67- site, Sb+2.67- is bonded in a distorted q6 geometry to eight K1+ and two Tl1+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 10-coordinate geometry to eight K1+ and two Tl1+ atoms.

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 12-coordinate geometry to seven Pd and four Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.69–3.16 Å. There are a spread of Pd–Sb bond distances ranging from 2.67–2.89 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Pd and four Sb atoms. All Pd–Pd bond lengths are 2.88 Å. There are one shorter (2.71 Å) and three longer (2.79 Å) Pd–Sb bond lengths. In the third Pd site, Pd is bonded in a 10-coordinate geometry to seven Pd and three equivalent Sb atoms. There are one shorter (2.70 Å) and three longer (2.82 Å) Pd–Pd bond lengths. All Pd–Sb bond lengths are 2.71 Å. In the fourth Pd site, Pd is bonded in a 1-coordinate geometry to ten Pd and two Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.79–2.88 Å. There are one shorter (2.71 Å) and one longer (2.87 Å) Pd–Sb bond lengths. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to seven Pd and two Sb atoms. There are a spread of Pd–Pd bond distances ranging from 2.98–3.22 Å. There are one shorter (2.67 Å) and one longer (2.69 Å) Pd–Sb bond lengths. In the sixth Pd site, Pd is bonded in a 1-coordinate geometry to six Pd and one Sb atom. The Pd–Sb bond length is 2.57 Å. In the seventh Pd site, Pd is bonded in a distorted single-bond geometry to seven Pd and one Sb atom. All Pd–Pd bond lengths are 3.03 Å. The Pd–Sb bond length is 2.51 Å. In the eighth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and five Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.80–3.31 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 7-coordinate geometry to seven Pd atoms. In the third Sb site, Sb is bonded in a 1-coordinate geometry to seven Pd atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag7Sb9O25 by Materials Project

Ag7Sb9O25 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are five shorter (2.57 Å) and one longer (2.58 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are three shorter (2.57 Å) and three longer (2.58 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.56–2.61 Å. There are five inequivalent Sb+4.78+ sites. In the first Sb+4.78+ site, Sb+4.78+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.08 Å) and three longer (2.63 Å) Sb–O bond lengths. In the second Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are five shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. In the third Sb+4.78+ site, Sb+4.78+ is bonded to seven O2- atoms to form SbO7 pentagonal bipyramids that share corners with two SbO6 octahedra, corners with two equivalent SbO7 pentagonal bipyramids, and edges with two equivalent SbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Sb–O bond distances ranging from 2.00–2.28 Å. In the fourth Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent SbO6 octahedra and corners with three equivalent SbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are three shorter (2.00 Å) and three longer (2.02 Å) Sb–O bond lengths. In the fifth Sb+4.78+ site, Sb+4.78+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three equivalent SbO6 octahedra and corners with three equivalent SbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There is three shorter (1.99 Å) and three longer (2.00 Å) Sb–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Sb+4.78+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and three Sb+4.78+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Sb+4.78+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ag1+ and three Sb+4.78+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Sb+4.78+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two equivalent Sb+4.78+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Sb+4.78+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two equivalent Sb+4.78+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two Sb+4.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Sb3S by Materials Project

Li9Sb3S crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb+2.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.78–3.02 Å. The Li–S bond length is 2.49 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five Sb+2.33- atoms. There are a spread of Li–Sb bond distances ranging from 2.78–3.29 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to three Sb+2.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.83–3.04 Å. The Li–S bond length is 2.70 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Sb+2.33- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.94–3.14 Å. The Li–S bond length is 2.48 Å. In the fifth Li1+ site, Li1+ is bonded to three Sb+2.33- and one S2- atom to form a mixture of edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.81–2.93 Å. The Li–S bond length is 2.48 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to two Sb+2.33- and one S2- atom. There are one shorter (2.77 Å) and one longer (3.01 Å) Li–Sb bond lengths. The Li–S bond length is 2.45 Å. In the seventh Li1+ site, Li1+ is bonded to three Sb+2.33- and one S2- atom to form a mixture of distorted edge and corner-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.73–3.03 Å. The Li–S bond length is 2.52 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to two Sb+2.33- and one S2- atom. There are one shorter (2.72 Å) and one longer (2.85 Å) Li–Sb bond lengths. The Li–S bond length is 2.36 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to two Sb+2.33- and one S2- atom. There are one shorter (2.73 Å) and one longer (2.80 Å) Li–Sb bond lengths. The Li–S bond length is 2.40 Å. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 9-coordinate geometry to eight Li1+ atoms. In the second Sb+2.33- site, Sb+2.33- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to eight Li1+ atoms. S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Co3Sb5O16 by Materials Project

Li4Co3Sb5O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm 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 tetrahedra that share corners with five CoO6 octahedra and corners with seven SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 1.99–2.22 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.07 Å. In the third 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 1.88–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CoO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Li–O bond distances ranging from 2.06–2.16 Å. There are two inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Co–O bond distances ranging from 2.11–2.20 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Co–O bond distances ranging from 2.09–2.21 Å. There are four inequivalent Sb+4.20+ sites. In the first Sb+4.20+ site, Sb+4.20+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sb–O bond distances ranging from 1.99–2.07 Å. In the second Sb+4.20+ site, Sb+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.71 Å. In the third Sb+4.20+ site, Sb+4.20+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent CoO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the fourth Sb+4.20+ site, Sb+4.20+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Sb–O bond distances ranging from 2.02–2.55 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co+2.33+, and two Sb+4.20+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Sb+4.20+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co+2.33+, and two equivalent Sb+4.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co+2.33+, and two equivalent Sb+4.20+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Co+2.33+, and one Sb+4.20+ atom to form distorted corner-sharing OLiCo2Sb tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Co+2.33+, and two Sb+4.20+ atoms to form a mixture of distorted edge and corner-sharing OLiCoSb2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb+4.20+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Co+2.33+, and one Sb+4.20+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Co+2.33+, and two Sb+4.20+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Co+2.33+, and one Sb+4.20+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Co+2.33+, and two Sb+4.20+ atoms to form distorted OLiCoSb2 trigonal pyramids that share corners with four OLiCo2Sb tetrahedra, a cornercorner with one OLiCoSb2 trigonal pyramid, and an edgeedge with one OLiCoSb2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Co+2.33+, and one Sb+4.20+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ni3Sb5O16 by Materials Project

Li4Ni3Sb5O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm 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 tetrahedra that share corners with five NiO6 octahedra and corners with seven SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.83–2.10 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NiO6 octahedra and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are two shorter (2.06 Å) and two longer (2.11 Å) Li–O bond lengths. There are two inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 2.11–2.13 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.07–2.16 Å. There are four inequivalent Sb+4.20+ sites. In the first Sb+4.20+ site, Sb+4.20+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb+4.20+ site, Sb+4.20+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.69 Å. In the third Sb+4.20+ site, Sb+4.20+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent NiO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the fourth Sb+4.20+ site, Sb+4.20+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sb–O bond distances ranging from 2.00–2.53 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni+2.33+, and two Sb+4.20+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and three Sb+4.20+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni+2.33+, and two equivalent Sb+4.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni+2.33+, and two equivalent Sb+4.20+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Ni+2.33+, and one Sb+4.20+ atom to form distorted corner-sharing OLiNi2Sb tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ni+2.33+, and two Sb+4.20+ atoms to form distorted OLiNiSb2 tetrahedra that share a cornercorner with one OLiNiSb2 tetrahedra, a cornercorner with one OLiNi2Sb trigonal pyramid, and an edgeedge with one OLiNiSb2 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb+4.20+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ni+2.33+, and one Sb+4.20+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni+2.33+, and two Sb+4.20+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Ni+2.33+, and one Sb+4.20+ atom to form distorted corner-sharing OLiNi2Sb trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ni+2.33+, and two Sb+4.20+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ni+2.33+, and one Sb+4.20+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Sb5O16 by Materials Project

Cr3Sb5O16 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. 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, edges with two equivalent CrO6 octahedra, and edges with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 2.01–2.11 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra and edges with five SbO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–O bond distances ranging from 2.01–2.09 Å. There are four inequivalent Sb+4.60+ sites. In the first Sb+4.60+ site, Sb+4.60+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Sb–O bond distances ranging from 2.07–2.55 Å. In the second Sb+4.60+ site, Sb+4.60+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CrO6 octahedra, an edgeedge with one CrO6 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 1.94–2.16 Å. In the third Sb+4.60+ site, Sb+4.60+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Sb–O bond distances ranging from 1.97–2.09 Å. In the fourth Sb+4.60+ site, Sb+4.60+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Sb–O bond distances ranging from 1.95–2.10 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two Sb+4.60+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cr3+ and one Sb+4.60+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr3+ and one Sb+4.60+ atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one Sb+4.60+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Sb+4.60+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two Sb+4.60+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one Sb+4.60+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+4.60+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and two Sb+4.60+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+ and two equivalent Sb+4.60+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr3+ and two Sb+4.60+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+4.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ni(SbO3)4 by Materials Project

Li3Ni(SbO3)4 is Ilmenite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.35 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.32 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.37 Å. Ni3+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three SbO6 octahedra, edges with three SbO6 octahedra, and a faceface with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are a spread of Ni–O bond distances ranging from 2.05–2.14 Å. There are four inequivalent Sb+4.50+ sites. In the first Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and an edgeedge with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Sb–O bond distances ranging from 2.00–2.11 Å. In the second Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six SbO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Sb–O bond distances ranging from 2.00–2.13 Å. In the third Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with six SbO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Sb–O bond distances ranging from 2.01–2.14 Å. In the fourth Sb+4.50+ site, Sb+4.50+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with six SbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Sb–O bond distances ranging from 2.01–2.06 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the second O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with six OLiNiSb2 trigonal pyramids and an edgeedge with one OLi2Sb2 trigonal pyramid. In the third O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with four OLiNiSb2 trigonal pyramids and edges with two OLi2Sb2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Ni3+, and two Sb+4.50+ atoms to form a mixture of distorted edge and corner-sharing OLiNiSb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form a mixture of distorted edge and corner-sharing OLi2Sb2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Sb+4.50+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Sb+4.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, one Ni3+, and two Sb+4.50+ atoms. In the twelfth O2- site, O2- is bonded to two Li1+ and two Sb+4.50+ atoms to form distorted OLi2Sb2 trigonal pyramids that share corners with six OLi2Sb2 trigonal pyramids and an edgeedge with one OLiNiSb2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd2Sb5O2F31 by Materials Project

Cd2Sb5F31O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four water molecules and one Cd2Sb5F31 sheet oriented in the (0, 0, 1) direction. In the Cd2Sb5F31 sheet, Cd is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cd–F bond distances ranging from 2.22–2.58 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.94 Å. In the second Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.90–1.95 Å. There are sixteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a linear geometry to two equivalent Cd atoms. In the seventh F site, F is bonded in a distorted linear geometry to one Cd and one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a distorted bent 150 degrees geometry to one Cd and one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the eleventh F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a distorted single-bond geometry to one Cd and one Sb atom. In the fourteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a bent 150 degrees geometry to one Cd and one Sb atom.

36 MATERIALS SCIENCE↗