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DOE OSTI2020

Materials Data on Ba2ZnFe2F14 by Materials Project

Ba2Fe2ZnF14 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, corners with two equivalent ZnF6 octahedra, corners with three FeF6 octahedra, edges with four BaF12 cuboctahedra, edges with two equivalent FeF6 octahedra, and a faceface with one FeF6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of Ba–F bond distances ranging from 2.63–3.14 Å. In the second Ba site, Ba is bonded to twelve F atoms to form distorted BaF12 cuboctahedra that share corners with two equivalent BaF12 cuboctahedra, a cornercorner with one ZnF6 octahedra, corners with three FeF6 octahedra, edges with four BaF12 cuboctahedra, edges with two equivalent FeF6 octahedra, edges with two equivalent ZnF6 octahedra, a faceface with one FeF6 octahedra, and a faceface with one ZnF6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ba–F bond distances ranging from 2.66–3.26 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with three BaF12 cuboctahedra, a cornercorner with one ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, an edgeedge with one ZnF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–F bond distances ranging from 1.87–2.12 Å. In the second Fe site, Fe is bonded to six F atoms to form FeF6 octahedra that share corners with three BaF12 cuboctahedra, corners with two equivalent ZnF6 octahedra, edges with two equivalent BaF12 cuboctahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Fe–F bond distances ranging from 1.81–2.00 Å. Zn is bonded to six F atoms to form ZnF6 octahedra that share corners with three BaF12 cuboctahedra, corners with three FeF6 octahedra, edges with two equivalent BaF12 cuboctahedra, an edgeedge with one FeF6 octahedra, and a faceface with one BaF12 cuboctahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Zn–F bond distances ranging from 1.97–2.10 Å. There are fourteen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to two equivalent Ba and one Fe atom. In the second F site, F is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Zn atom. In the third F site, F is bonded in a distorted bent 150 degrees geometry to one Ba and one Fe atom. In the fourth F site, F is bonded in a distorted water-like geometry to two equivalent Ba, one Fe, and one Zn atom. In the fifth F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the sixth F site, F is bonded in a single-bond geometry to two Ba and one Fe atom. In the seventh F site, F is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one Fe, and one Zn atom. In the eighth F site, F is bonded in a 2-coordinate geometry to two equivalent Ba, one Fe, and one Zn atom. In the ninth F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the tenth F site, F is bonded in a distorted water-like geometry to one Ba and one Fe atom. In the eleventh F site, F is bonded in a distorted single-bond geometry to two equivalent Ba and one Fe atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to two Ba and one Zn atom. In the thirteenth F site, F is bonded in a bent 150 degrees geometry to two Ba atoms. In the fourteenth F site, F is bonded in a distorted bent 120 degrees geometry to one Ba, one Fe, and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr6Co5Cu3O20 by Materials Project

Ba2Sr6Co5Cu3O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co+3.60+, one Cu2+, and six O2- atoms. The Ba–Co bond length is 2.46 Å. The Ba–Cu bond length is 2.71 Å. There are a spread of Ba–O bond distances ranging from 2.42–3.14 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co+3.60+, one Cu2+, and six O2- atoms. The Ba–Co bond length is 2.47 Å. The Ba–Cu bond length is 2.68 Å. There are a spread of Ba–O bond distances ranging from 2.36–3.17 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to two Co+3.60+ and six O2- atoms. There are one shorter (2.48 Å) and one longer (2.75 Å) Ba–Co bond lengths. There are a spread of Ba–O bond distances ranging from 2.35–3.19 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to one Co+3.60+, one Cu2+, and five O2- atoms. The Ba–Co bond length is 2.48 Å. The Ba–Cu bond length is 2.68 Å. There are a spread of Ba–O bond distances ranging from 2.35–2.91 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one Co+3.60+, one Cu2+, and six O2- atoms. The Ba–Co bond length is 2.38 Å. The Ba–Cu bond length is 2.69 Å. There are a spread of Ba–O bond distances ranging from 2.31–3.18 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Co+3.60+ and eight O2- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Ba–Co bond lengths. There are a spread of Ba–O bond distances ranging from 2.39–3.08 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two Co+3.60+ and seven O2- atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Ba–Co bond lengths. There are a spread of Ba–O bond distances ranging from 2.40–3.07 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one Co+3.60+, one Cu2+, and eight O2- atoms. The Ba–Co bond length is 2.41 Å. The Ba–Cu bond length is 2.36 Å. There are a spread of Ba–O bond distances ranging from 2.42–2.95 Å. There are twenty-four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.68 Å. There are a spread of Sr–O bond distances ranging from 2.19–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.17–2.89 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co+3.60+, one Cu2+, and five O2- atoms. The Sr–Co bond length is 2.35 Å. The Sr–Cu bond length is 2.63 Å. There are a spread of Sr–O bond distances ranging from 2.17–2.85 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.72 Å. There are a spread of Sr–O bond distances ranging from 2.15–2.95 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.12–2.87 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.23–2.93 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.14–2.84 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.67 Å. There are a spread of Sr–O bond distances ranging from 2.16–2.99 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co+3.60+, one Cu2+, and five O2- atoms. The Sr–Co bond length is 2.38 Å. The Sr–Cu bond length is 2.66 Å. There are a spread of Sr–O bond distances ranging from 2.13–2.89 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co+3.60+ and five O2- atoms. The Sr–Co bond length is 2.64 Å. There are a spread of Sr–O bond distances ranging from 2.21–2.88 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to one Co+3.60+, one Cu2+, and five O2- atoms. The Sr–Co bond length is 2.35 Å. The Sr–Cu bond length is 2.69 Å. There are a spread of Sr–O bond distances ranging from 2.24–2.80 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to two Co+3.60+ and seven O2- atoms. There are one shorter (2.43 Å) and one longer (2.50 Å) Sr–Co bond lengths. There are a spread of Sr–O bond distances ranging from 2.31–3.05 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to one Co+3.60+, one Cu2+, and eight O2- atoms. The Sr–Co bond length is 2.36 Å. The Sr–Cu bond length is 2.38 Å. There are a spread of Sr–O bond distances ranging from 2.32–2.99 Å. In the fourteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.44 Å. There are a spread of Sr–O bond distances ranging from 2.28–2.88 Å. In the fifteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.36 Å. The Sr–Cu bond length is 2.40 Å. There are a spread of Sr–O bond distances ranging from 2.25–2.86 Å. In the sixteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.51 Å. The Sr–Cu bond length is 2.47 Å. There are a spread of Sr–O bond distances ranging from 2.34–3.10 Å. In the seventeenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.37 Å. The Sr–Cu bond length is 2.43 Å. There are a spread of Sr–O bond distances ranging from 2.26–2.91 Å. In the eighteenth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to one Co+3.60+, one Cu2+, and eight O2- atoms. The Sr–Co bond length is 2.31 Å. The Sr–Cu bond length is 2.45 Å. There are a spread of Sr–O bond distances ranging from 2.29–2.96 Å. In the nineteenth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.30 Å. The Sr–Cu bond length is 2.45 Å. There are a spread of Sr–O bond distances ranging from 2.26–2.93 Å. In the twentieth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.32 Å. The Sr–Cu bond length is 2.45 Å. There are a spread of Sr–O bond distances ranging from 2.32–2.93 Å. In the twenty-first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.31 Å. The Sr–Cu bond length is 2.44 Å. There are a spread of Sr–O bond distances ranging from 2.27–2.89 Å. In the twenty-second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to one Cu2+ and five O2- atoms. The Sr–Cu bond length is 2.45 Å. There are a spread of Sr–O bond distances ranging from 2.26–2.86 Å. In the twenty-third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to one Co+3.60+, one Cu2+, and seven O2- atoms. The Sr–Co bond length is 2.29 Å. The Sr–Cu bond length is 2.42 Å. There are a spread of Sr–O bond distances ranging from 2.23–2.91 Å. In the twenty-fourth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to two Co+3.60+ and five O2- atoms. There are one shorter (2.31 Å) and one longer (2.44 Å) Sr–Co bond lengths. There are a spread of Sr–O bond distances ranging from 2.26–2.87 Å. There are twenty inequivalent Co+3.60+ sites. In the first Co+3.60+ site, Co+3.60+ is bonded in a 7-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.39 Å. In the second Co+3.60+ site, Co+3.60+ is bonded in a 8-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–2.52 Å. In the third Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.39 Å. In the fourth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.46 Å. In the fifth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.84–2.50 Å. In the sixth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to two Sr2+ and six O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.57 Å. In the seventh Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to two Sr2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.33 Å. In the eighth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to two Sr2+ and five O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–2.42 Å. In the ninth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to two Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–2.14 Å. In the tenth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.72–2.09 Å. In the eleventh Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.10 Å. In the twelfth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.77–2.07 Å. In the thirteenth Co+3.60+ site, Co+3.60+ is bonded in a 4-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.10 Å. In the fourteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Co–O bond distances ranging from 1.82–2.07 Å. In the fifteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–1.98 Å. In the sixteenth Co+3.60+ site, Co+3.60+ is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–2.00 Å. In the seventeenth Co+3.60+ site, Co+3.60+ is bonded in a 5-coordinate geometry to one Ba2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.69–2.46 Å. In the eighteenth Co+3.60+ site, Co+3.60+ is bonded in a 5-coordinate geometry to one Sr2+ and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.42 Å. In the nineteenth Co+3.60+ site, Co+3.60+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.83–2.42 Å. In the twentieth Co+3.60+ site, Co+3.60+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Co–O bond distances ranging from 1.85–2.48 Å. There are twelve inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.47 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–2.52 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.46 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to two Sr2+ and four O2- atoms. There are a spread of Cu–O bond dist

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba17SrSm12Cl68 by Materials Project

Ba17SrSm12Cl68 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All Ba–Cl bond lengths are 3.15 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Ba–Cl bond distances ranging from 3.13–3.59 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten Cl atoms. There are a spread of Ba–Cl bond distances ranging from 3.14–3.58 Å. Sr is bonded in a body-centered cubic geometry to eight equivalent Cl atoms. All Sr–Cl bond lengths are 3.05 Å. There are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Sm–Cl bond distances ranging from 2.80–2.94 Å. In the second Sm site, Sm is bonded in a 8-coordinate geometry to eight Cl atoms. There are a spread of Sm–Cl bond distances ranging from 2.79–2.93 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to eight Cl atoms. There are four shorter (2.86 Å) and four longer (2.89 Å) Sm–Cl bond lengths. In the fourth Sm site, Sm is bonded in a 8-coordinate geometry to eight Cl atoms. There are four shorter (2.86 Å) and four longer (2.87 Å) Sm–Cl bond lengths. There are eleven inequivalent Cl sites. In the first Cl site, Cl is bonded to three Ba and one Sm atom to form a mixture of edge and corner-sharing ClBa3Sm tetrahedra. In the second Cl site, Cl is bonded to three Ba and one Sm atom to form a mixture of edge and corner-sharing ClBa3Sm tetrahedra. In the third Cl site, Cl is bonded to four Ba atoms to form ClBa4 tetrahedra that share corners with twelve ClBa3Sm tetrahedra and edges with six ClBa2Sm2 tetrahedra. In the fourth Cl site, Cl is bonded to three Ba and one Sm atom to form a mixture of edge and corner-sharing ClBa3Sm tetrahedra. In the fifth Cl site, Cl is bonded to two equivalent Ba, one Sr, and one Sm atom to form a mixture of edge and corner-sharing ClBa2SrSm tetrahedra. In the sixth Cl site, Cl is bonded to two equivalent Ba and two equivalent Sm atoms to form ClBa2Sm2 tetrahedra that share corners with ten ClBa3Sm tetrahedra and edges with four ClBa4 tetrahedra. In the seventh Cl site, Cl is bonded to two equivalent Ba and two equivalent Sm atoms to form ClBa2Sm2 tetrahedra that share corners with ten ClBa3Sm tetrahedra and edges with four ClBa4 tetrahedra. In the eighth Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Ba and two Sm atoms. In the ninth Cl site, Cl is bonded in a 4-coordinate geometry to two equivalent Ba and two Sm atoms. In the tenth Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Sm atoms. In the eleventh Cl site, Cl is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two equivalent Sm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ba2SnBi4 by Materials Project

K4Ba2SnBi4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to one Sn and five Bi atoms. The K–Sn bond length is 3.91 Å. There are a spread of K–Bi bond distances ranging from 3.73–3.98 Å. In the second K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.53–3.76 Å. In the third K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.61–3.78 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.51–3.77 Å. In the fifth K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.60–3.80 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to one Sn and five Bi atoms. The Ba–Sn bond length is 3.91 Å. There are a spread of Ba–Bi bond distances ranging from 3.63–3.88 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to one Sn and six Bi atoms. The Ba–Sn bond length is 3.86 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–4.20 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to one Sn and six Bi atoms. The Ba–Sn bond length is 3.83 Å. There are a spread of Ba–Bi bond distances ranging from 3.65–4.03 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent K, one Ba, and four Bi atoms. There are a spread of Sn–Bi bond distances ranging from 2.94–3.02 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three Ba and four Bi atoms. There are a spread of Sn–Bi bond distances ranging from 2.93–2.99 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to five K, two equivalent Ba, and one Sn atom. In the second Bi site, Bi is bonded in a 7-coordinate geometry to three K, three Ba, and one Sn atom. In the third Bi site, Bi is bonded in a 10-coordinate geometry to five K, four Ba, and one Sn atom. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four K, three Ba, and one Sn atom. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five K, two equivalent Ba, and one Sn atom. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four K, three Ba, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4B10Cl2O19 by Materials Project

Ba4B10O19Cl2 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to eight O and two Cl atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.16 Å. There are one shorter (3.14 Å) and one longer (3.19 Å) Ba–Cl bond lengths. In the second Ba site, Ba is bonded in a 9-coordinate geometry to seven O and two Cl atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.08 Å. There are one shorter (3.06 Å) and one longer (3.22 Å) Ba–Cl bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.38 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.49 Å) and one longer (1.50 Å) B–O bond length. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fifth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and one Cl atom. The O–Cl bond length is 2.45 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Ba and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Ba and two B atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to two Ba and two B atoms. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a rectangular see-saw-like geometry to four Ba atoms. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four Ba and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Fe6(OF16)2 by Materials Project

Ba7Fe6(OF16)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted q6 geometry to ten F atoms. There are a spread of Ba–F bond distances ranging from 2.74–2.88 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve F atoms. There are a spread of Ba–F bond distances ranging from 2.77–3.27 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to one O and nine F atoms. The Ba–O bond length is 2.98 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.27 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–F bond distances ranging from 1.93–1.96 Å. In the second Fe site, Fe is bonded to six F atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Fe–F bond distances ranging from 1.92–2.01 Å. O is bonded in a water-like geometry to two equivalent Ba atoms. There are nine inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to two Ba and one Fe atom. In the second F site, F is bonded in a distorted single-bond geometry to three Ba and one Fe atom. In the third F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the fourth F site, F is bonded in a distorted single-bond geometry to three Ba and one Fe atom. In the fifth F site, F is bonded in a 1-coordinate geometry to three Ba and one Fe atom. In the sixth F site, F is bonded in a 1-coordinate geometry to two Ba and one Fe atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to one Ba and two Fe atoms. In the eighth F site, F is bonded in a distorted single-bond geometry to two Ba and one Fe atom. In the ninth F site, F is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Cd31 by Materials Project

Ba7Cd31 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Cd atoms. There are a spread of Ba–Cd bond distances ranging from 3.57–3.98 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty Cd atoms. There are a spread of Ba–Cd bond distances ranging from 3.63–3.98 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to sixteen Cd atoms. There are a spread of Ba–Cd bond distances ranging from 3.49–3.91 Å. In the fourth Ba site, Ba is bonded in a 9-coordinate geometry to fifteen Cd atoms. There are a spread of Ba–Cd bond distances ranging from 3.49–3.71 Å. There are eight inequivalent Cd sites. In the first Cd site, Cd is bonded in a 8-coordinate geometry to four Ba and four Cd atoms. There are two shorter (2.99 Å) and two longer (3.25 Å) Cd–Cd bond lengths. In the second Cd site, Cd is bonded to four Ba and eight Cd atoms to form a mixture of edge, face, and corner-sharing CdBa4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.96–3.28 Å. In the third Cd site, Cd is bonded to four Ba and eight Cd atoms to form a mixture of edge, face, and corner-sharing CdBa4Cd8 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.96–3.28 Å. In the fourth Cd site, Cd is bonded in a 9-coordinate geometry to three Ba and six Cd atoms. There are two shorter (3.11 Å) and two longer (3.16 Å) Cd–Cd bond lengths. In the fifth Cd site, Cd is bonded in a distorted body-centered cubic geometry to four Ba and four Cd atoms. There are three shorter (2.96 Å) and one longer (3.18 Å) Cd–Cd bond lengths. In the sixth Cd site, Cd is bonded in a body-centered cubic geometry to four Ba and four Cd atoms. There are three shorter (2.96 Å) and one longer (3.09 Å) Cd–Cd bond lengths. In the seventh Cd site, Cd is bonded in a 12-coordinate geometry to four Ba and eight Cd atoms. Both Cd–Cd bond lengths are 3.45 Å. In the eighth Cd site, Cd is bonded in a 11-coordinate geometry to four Ba and seven Cd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Ge43Pd3 by Materials Project

Ba8Pd3Ge43 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.42–3.74 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.63–3.92 Å. In the third Ba site, Ba is bonded in a 12-coordinate geometry to two equivalent Pd and ten Ge atoms. Both Ba–Pd bond lengths are 3.85 Å. There are a spread of Ba–Ge bond distances ranging from 3.62–3.89 Å. Pd is bonded to two equivalent Ba and four Ge atoms to form PdBa2Ge4 tetrahedra that share corners with two equivalent PdBa2Ge4 tetrahedra and corners with four equivalent GeBa4Ge4 tetrahedra. All Pd–Ge bond lengths are 2.45 Å. There are nine inequivalent Ge sites. In the first Ge site, Ge is bonded to four Ba and four Ge atoms to form distorted GeBa4Ge4 tetrahedra that share corners with four equivalent PdBa2Ge4 tetrahedra and corners with four equivalent GeBa4Ge4 tetrahedra. All Ge–Ge bond lengths are 2.58 Å. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.48 Å) and three longer (2.54 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.54 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the fourth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.52–2.57 Å. In the fifth Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.58 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. The Ge–Ge bond length is 2.60 Å. In the seventh Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the eighth Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and three Ge atoms. In the ninth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4TiAl3P4(O5F)4 by Materials Project

Ba4TiAl3P4(O5F)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 1-coordinate geometry to seven O and two F atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.02 Å. There are one shorter (2.68 Å) and one longer (2.88 Å) Ba–F bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to ten O and two F atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.47 Å. There are one shorter (2.70 Å) and one longer (2.91 Å) Ba–F bond lengths. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Ti–O bond distances ranging from 1.90–2.04 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded to four O and two equivalent F atoms to form AlO4F2 octahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.90 Å) and two longer (1.94 Å) Al–O bond length. Both Al–F bond lengths are 1.83 Å. In the second Al site, Al is bonded to four O and two equivalent F atoms to form AlO4F2 octahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.88 Å) and two longer (1.95 Å) Al–O bond length. Both Al–F bond lengths are 1.85 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent AlO4F2 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO4F2 octahedra and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Ba, one Al, and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to two Ba, one Ti, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Ba and two Al atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ba, one Ti, and one Al atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ba, one Ti, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Ba, one Al, and one P atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ba, one Al, and one P atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one Al, and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. There are two inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to two Ba and one Al atom. In the second F site, F is bonded in a distorted single-bond geometry to two Ba and one Al atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ge5N2 by Materials Project

Ba6Ge5N2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.36–3.68 Å. In the second Ba site, Ba is bonded in a distorted single-bond geometry to six Ge and one N atom. There are a spread of Ba–Ge bond distances ranging from 3.48–3.63 Å. The Ba–N bond length is 2.64 Å. In the third Ba site, Ba is bonded in a distorted L-shaped geometry to four Ge and two equivalent N atoms. There are a spread of Ba–Ge bond distances ranging from 3.56–3.75 Å. Both Ba–N bond lengths are 2.93 Å. In the fourth Ba site, Ba is bonded in a 4-coordinate geometry to two equivalent Ge and four equivalent N atoms. Both Ba–Ge bond lengths are 3.92 Å. All Ba–N bond lengths are 2.95 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.63 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a distorted water-like geometry to one Ba and two equivalent N atoms. Both Ge–N bond lengths are 1.91 Å. N is bonded to five Ba and one Ge atom to form a mixture of distorted face, edge, and corner-sharing NBa5Ge octahedra. The corner-sharing octahedral tilt angles are 55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Al4Ge9 by Materials Project

Ba7Al4Ge9 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and seven Ge atoms. Both Ba–Al bond lengths are 3.60 Å. There are a spread of Ba–Ge bond distances ranging from 3.34–3.97 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to three Al and eight Ge atoms. There are a spread of Ba–Al bond distances ranging from 3.57–3.83 Å. There are a spread of Ba–Ge bond distances ranging from 3.45–3.84 Å. In the third Ba site, Ba is bonded to four equivalent Al and eight Ge atoms to form a mixture of distorted edge and face-sharing BaAl4Ge8 cuboctahedra. There are two shorter (3.60 Å) and two longer (3.67 Å) Ba–Al bond lengths. There are a spread of Ba–Ge bond distances ranging from 3.57–3.78 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted trigonal planar geometry to six Ba and three Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.48–2.52 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to five Ba and four Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.50–2.62 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to seven Ba, one Al, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the second Ge site, Ge is bonded in a distorted single-bond geometry to six Ba, one Al, and one Ge atom. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Ba, two equivalent Al, and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the fourth Ge site, Ge is bonded in a distorted water-like geometry to six Ba and two Al atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to five Ba, two equivalent Al, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Pr3I19 by Materials Project

Ba6Pr3I19 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Ba–I bond distances ranging from 3.64–3.93 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ba–I bond distances ranging from 3.51–3.70 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to nine I atoms. There are a spread of Ba–I bond distances ranging from 3.54–4.03 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Pr–I bond distances ranging from 3.28–3.36 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Pr–I bond distances ranging from 3.31–3.36 Å. There are ten inequivalent I sites. In the first I site, I is bonded to three Ba and one Pr atom to form IBa3Pr tetrahedra that share corners with eleven IBa3Pr tetrahedra, corners with six IBa2Pr2 trigonal pyramids, edges with five IBa3Pr tetrahedra, and edges with two IBa2Pr2 trigonal pyramids. In the second I site, I is bonded to three Ba and one Pr atom to form IBa3Pr tetrahedra that share corners with ten IBa3Pr tetrahedra, corners with eight IBa2Pr2 trigonal pyramids, edges with four IBa3Pr tetrahedra, and edges with two IBa2Pr2 trigonal pyramids. In the third I site, I is bonded to two Ba and two Pr atoms to form distorted IBa2Pr2 trigonal pyramids that share corners with eleven IBa3Pr tetrahedra, corners with six IBa2Pr2 trigonal pyramids, edges with two IBa3Pr tetrahedra, an edgeedge with one IBa2Pr2 trigonal pyramid, and faces with two IBa2Pr2 trigonal pyramids. In the fourth I site, I is bonded to two equivalent Ba and two Pr atoms to form distorted IBa2Pr2 trigonal pyramids that share corners with eight IBa3Pr tetrahedra, corners with eight IBa2Pr2 trigonal pyramids, edges with two IBa3Pr tetrahedra, an edgeedge with one IBa2Pr2 trigonal pyramid, and faces with two IBa2Pr2 trigonal pyramids. In the fifth I site, I is bonded to two Ba and two Pr atoms to form distorted IBa2Pr2 trigonal pyramids that share corners with eleven IBa3Pr tetrahedra, corners with six IBa2Pr2 trigonal pyramids, edges with two IBa3Pr tetrahedra, an edgeedge with one IBa2Pr2 trigonal pyramid, and faces with two IBa2Pr2 trigonal pyramids. In the sixth I site, I is bonded to two Ba and two Pr atoms to form distorted IBa2Pr2 trigonal pyramids that share corners with fourteen IBa3Pr tetrahedra, corners with four IBa2Pr2 trigonal pyramids, edges with two IBa3Pr tetrahedra, an edgeedge with one IBa2Pr2 trigonal pyramid, and faces with two IBa2Pr2 trigonal pyramids. In the seventh I site, I is bonded to three Ba and one Pr atom to form IBa3Pr tetrahedra that share corners with eleven IBa3Pr tetrahedra, corners with six IBa2Pr2 trigonal pyramids, edges with five IBa3Pr tetrahedra, and edges with two IBa2Pr2 trigonal pyramids. In the eighth I site, I is bonded to four Ba atoms to form IBa4 tetrahedra that share corners with eleven IBa3Pr tetrahedra, corners with ten IBa2Pr2 trigonal pyramids, and edges with five IBa3Pr tetrahedra. In the ninth I site, I is bonded to three Ba and one Pr atom to form IBa3Pr tetrahedra that share corners with ten IBa3Pr tetrahedra, corners with eight IBa2Pr2 trigonal pyramids, edges with four IBa3Pr tetrahedra, and edges with two IBa2Pr2 trigonal pyramids. In the tenth I site, I is bonded to four Ba atoms to form IBa4 tetrahedra that share corners with ten IBa3Pr tetrahedra, corners with twelve IBa2Pr2 trigonal pyramids, and edges with four IBa3Pr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10V10O29 by Materials Project

Ba10V10O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ba–O bond distances ranging from 2.77–3.11 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ba–O bond distances ranging from 2.84–3.15 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Ba–O bond distances ranging from 2.77–3.11 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ba–O bond distances ranging from 2.84–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ba–O bond distances ranging from 2.81–3.13 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ba–O bond distances ranging from 2.86–3.11 Å. In the seventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. In the eighth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.03 Å. In the ninth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Ba–O bond distances ranging from 2.86–3.05 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Ba–O bond distances ranging from 2.87–3.04 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.96 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.05 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Ba–O bond distances ranging from 2.88–3.08 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, and faces with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ba–O bond distances ranging from 2.87–3.05 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–2.95 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with three BaO12 cuboctahedra, corners with three VO6 octahedra, faces with four BaO12 cuboctahedra, faces with five VO6 octahedra, and faces with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ba–O bond distances ranging from 2.83–3.15 Å. In the eighteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three VO6 octahedra, faces with six BaO12 cuboctahedra, faces with six VO6 octahedra, and a faceface with one VO5 square pyramid. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Ba–O bond distances ranging from 2.87–3.13 Å. In the nineteenth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.97 Å. In the twentieth Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.97 Å. There are twenty inequivalent V+3.80+ sites. In the first V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five VO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of V–O bond distances ranging from 1.84–2.02 Å. In the second V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO6 octahedra, corners with two VO5 square pyramids, faces with five BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of V–O bond distances ranging from 1.85–2.10 Å. In the third V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five VO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of V–O bond distances ranging from 1.86–2.07 Å. In the fourth V+3.80+ site, V+3.80+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five VO6 octahedra and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of V–O bond distances ranging from 1.84–2.04 Å. In the fifth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO6 octahedra, corners with two VO5 square pyramids, faces with five BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 1.82–2.08 Å. In the sixth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, a cornercorner with one VO6 octahedra, corners with two VO5 square pyramids, faces with five BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of V–O bond distances ranging from 1.84–2.09 Å. In the seventh V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.00 Å. In the eighth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 2.00–2.24 Å. In the ninth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 1.97–2.18 Å. In the tenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of V–O bond distances ranging from 1.88–2.09 Å. In the eleventh V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–1.99 Å. In the twelfth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of V–O bond distances ranging from 1.85–2.11 Å. In the thirteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of V–O bond distances ranging from 2.00–2.23 Å. In the fourteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO6 octahedra, corners with two VO5 square pyramids, and faces with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 1.99–2.23 Å. In the fifteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of V–O bond distances ranging from 1.84–2.10 Å. In the sixteenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with two VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.01 Å. In the seventeenth V+3.80+ site, V+3.80+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three BaO12 cuboctahedra, corners with two VO6 octahedra, a cornercorner with one VO5 square pyramid, faces with four BaO12 cuboctahedra, and a faceface with one VO6 octahe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Ge4 by Materials Project

Ba3Ge4 is Magnesium tetraboride-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.36–3.55 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are six shorter (3.42 Å) and two longer (3.63 Å) Ba–Ge bond lengths. In the third Ba site, Ba is bonded in a 2-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.29–3.65 Å. In the fourth Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.44–3.69 Å. In the fifth Ba site, Ba is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.57–3.71 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. There are two shorter (2.63 Å) and one longer (2.92 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Ba and three Ge atoms. There are two shorter (2.60 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Ba and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six Ba and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(P3O11)2 by Materials Project

Ba3(P3O11)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.06 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.12 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.96 Å. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the second P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P site, P is bonded to four O atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two P atoms. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the ninth O site, O is bonded in a water-like geometry to two Ba atoms. In the tenth O site, O is bonded in a single-bond geometry to one Ba atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two equivalent P atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Ba and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba20Ga5Ru7O44 by Materials Project

Ba20Ru7Ga5O44 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.53–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.30 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.52–3.21 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.49–3.29 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.23 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.18 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.20 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.20 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.08 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.10 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.18 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–2.96 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.96 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.96 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.95 Å. In the seventeenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.18 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.30 Å. In the nineteenth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.18 Å. In the twentieth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.13 Å. There are seven inequivalent Ru+4.71+ sites. In the first Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.11 Å. In the second Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form RuO6 octahedra that share a faceface with one GaO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.93–2.07 Å. In the third Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.13 Å. In the fourth Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form face-sharing RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.11 Å. In the fifth Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent GaO4 tetrahedra and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.07 Å. In the sixth Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent GaO4 tetrahedra and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.06 Å. In the seventh Ru+4.71+ site, Ru+4.71+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent GaO4 tetrahedra and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.08 Å. There are five inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ga–O bond distances ranging from 1.82–1.87 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–O bond distances ranging from 1.82–1.88 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Ga–O bond distances ranging from 1.84–1.86 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO4 tetrahedra and a faceface with one RuO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.90–2.16 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ga3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the fifth O2- site, O2- is bonded to four Ba2+ and one Ru+4.71+ atom to form distorted OBa4Ru square pyramids that share a cornercorner with one OBa4Ru2 octahedra, corners with two equivalent OBa4Ru square pyramids, and edges with two equivalent OBa4Ga square pyramids. The corner-sharing octahedral tilt angles are 5°. In the sixth O2- site, O2- is bonded to four Ba2+ and one Ru+4.71+ atom to form distorted OBa4Ru square pyramids that share corners with three OBa4GaRu octahedra, corners with two equivalent OBa4Ru square pyramids, edges with two equivalent OBa4Ga square pyramids, and faces with two equivalent OBa4GaRu octahedra. The corner-sharing octahedra tilt angles range from 9–50°. In the seventh O2- site, O2- is bonded to four Ba2+ and one Ru+4.71+ atom to form distorted OBa4Ru square pyramids that share a cornercorner with one OBa4Ru2 octahedra, corners with two equivalent OBa4Ru square pyramids, and edges with two equivalent OBa4Ga square pyramids. The corner-sharing octahedral tilt angles are 8°. In the eighth O2- site, O2- is bonded to four Ba2+ and one Ru+4.71+ atom to form distorted OBa4Ru square pyramids that share corners with three OBa4Ru2 octahedra, corners with two equivalent OBa4Ru square pyramids, and edges with two equivalent OBa4Ga square pyramids. The corner-sharing octahedra tilt angles range from 9–37°. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ga3+ atom. In the thirteenth O2- site, O2- is bonded to four Ba2+ and one Ga3+ atom to form distorted OBa4Ga square pyramids that share a cornercorner with one OBa4GaRu octahedra, corners with two equivalent OBa4Ga square pyramids, and edges with two equivalent OBa4Ru square pyramids. The corner-sharing octahedral tilt angles are 36°. In the fourteenth O2- site, O2- is bonded to four Ba2+ and one Ga3+ atom to form distorted OBa4Ga square pyramids that share a cornercorner with one OBa4Ru2 octahedra, corners with two equivalent OBa4Ga square pyramids, and edges with two equivalent OBa4Ru square pyramids. The corner-sharing octahedral tilt angles are 38°. In the fifteenth O2- site, O2- is bonded to four Ba2+ and one Ga3+ atom to form distorted OBa4Ga square pyramids that share corners with three OBa4Ru2 octahedra, corners with two equivalent OBa4Ga square pyramids, and edges with two equivalent OBa4Ru square pyramids. The corner-sharing octahedra tilt angles range from 36–50°. In the sixteenth O2- site, O2- is bonded to four Ba2+ and one Ga3+ atom to form distorted OBa4Ga square pyramids that share a cornercorner with one OBa4Ru2 octahedra, corners with two equivalent OBa4Ga square pyramids, and edges with two equivalent OBa4Ru square pyramids. The corner-sharing octahedral tilt angles are 37°. In the seventeenth O2- site, O2- is bonded to four Ba2+, one Ru+4.71+, and one Ga3+ atom to form distorted OBa4GaRu octahedra that share corners with four OBa4GaRu octahedra, corners with two OBa4Ru square pyramids, edges with two equivalent OBa4Ru2 octahedra, and faces with two equivalent OBa4GaRu octahedra. The corner-sharing octahedra tilt angles range from 4–58°. In the eighteenth O2- site, O2- is bonded to four Ba2+ and two Ru+4.71+ atoms to form distorted OBa4Ru2 octahedra that share corners with two equivalent OBa4Ru2 octahedra, corners with two OBa4Ru square pyramids, and edges with two equivalent OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the nineteenth O2- site, O2- is bonded to four Ba2+ and two Ru+4.71+ atoms to form distorted OBa4Ru2 octahedra that share corners with four OBa4Ru2 octahedra, corners with two OBa4Ru square pyramids, and edges with two equivalent OBa4GaRu octahedra. The corner-sharing octahedra tilt angles range from 10–51°. In the twentieth O2- site, O2- is bonded to four Ba2+ and two Ru+4.71+ atoms to form distorted OBa4Ru2 octahedra that share corners with two equivalent OBa4Ru2 octahedra, corners with two OBa4Ru square pyramids, and edges with two equivalent OBa4Ru2 octahedra. The corner-sharing octahedral tilt angles are 6°. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.71+ atoms. In the twenty-second O2- site, O2- is bonded to four Ba2+, one Ru+4.71+, and one Ga3+ atom to form distorted OBa4GaRu octahedra that share corners with two OBa4GaRu octahedra, corners with three OBa4Ru square pyramids, faces with three OBa4GaRu octahedra, and a faceface with one OBa4Ru square pyramid. The corner-sharing octahedra tilt angles range from 51–58°. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.71+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.71+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Ru+4.71+ atom. In the twenty-ninth O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4GaSn3 by Materials Project

Ba4GaSn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to one Ga and six Sn atoms. The Ba–Ga bond length is 3.73 Å. There are four shorter (3.64 Å) and two longer (3.76 Å) Ba–Sn bond lengths. In the second Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Ga and five Sn atoms. Both Ba–Ga bond lengths are 3.73 Å. There are four shorter (3.66 Å) and one longer (3.71 Å) Ba–Sn bond lengths. In the third Ba site, Ba is bonded in a 7-coordinate geometry to four equivalent Ga and three Sn atoms. All Ba–Ga bond lengths are 3.65 Å. There are two shorter (3.70 Å) and one longer (3.72 Å) Ba–Sn bond lengths. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven Sn atoms. There are four shorter (3.64 Å) and three longer (3.76 Å) Ba–Sn bond lengths. Ga is bonded in a 9-coordinate geometry to seven Ba and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.93 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Ba and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ba and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba7Hg31 by Materials Project

Ba7Hg31 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to fourteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.58–3.94 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Hg atoms. There are two shorter (3.57 Å) and six longer (3.68 Å) Ba–Hg bond lengths. In the third Ba site, Ba is bonded in a 2-coordinate geometry to sixteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.43–4.16 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to fifteen Hg atoms. There are a spread of Ba–Hg bond distances ranging from 3.50–3.80 Å. There are seven inequivalent Hg sites. In the first Hg site, Hg is bonded in a 4-coordinate geometry to four Ba and two equivalent Hg atoms. Both Hg–Hg bond lengths are 2.97 Å. In the second Hg site, Hg is bonded in a 6-coordinate geometry to two equivalent Ba and six Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.05–3.32 Å. In the third Hg site, Hg is bonded in a 3-coordinate geometry to three Ba and seven Hg atoms. There are a spread of Hg–Hg bond distances ranging from 3.29–3.38 Å. In the fourth Hg site, Hg is bonded in a body-centered cubic geometry to four Ba and four Hg atoms. There are three shorter (2.97 Å) and one longer (3.01 Å) Hg–Hg bond lengths. In the fifth Hg site, Hg is bonded in a body-centered cubic geometry to four Ba and four Hg atoms. All Hg–Hg bond lengths are 3.04 Å. In the sixth Hg site, Hg is bonded in a 10-coordinate geometry to four Ba and six Hg atoms. In the seventh Hg site, Hg is bonded in a 4-coordinate geometry to three Ba and three Hg atoms.

36 MATERIALS SCIENCE↗