Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Ba”

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

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

At least 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ba4Ge20Pd3 by Materials Project

Ba4Pd3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.46 Å) and twelve longer (3.67 Å) Ba–Ge bond lengths. In the second Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Pd and eight equivalent Ge atoms. All Ba–Pd bond lengths are 3.86 Å. All Ba–Ge bond lengths are 3.63 Å. Pd is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of edge and corner-sharing PdBa4Ge4 tetrahedra. All Pd–Ge bond lengths are 2.48 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. There are one shorter (2.53 Å) and three longer (2.56 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 1-coordinate geometry to three Ba, one Pd, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nb2(OF4)3 by Materials Project

Ba4Nb2(OF4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Ba–O bond length is 2.90 Å. There are a spread of Ba–F bond distances ranging from 2.64–2.81 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one O2- and nine F1- atoms. The Ba–O bond length is 3.01 Å. There are a spread of Ba–F bond distances ranging from 2.59–3.08 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two O2- and seven F1- atoms. There are one shorter (2.69 Å) and one longer (3.11 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.59–2.92 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one O2- and nine F1- atoms. The Ba–O bond length is 2.81 Å. There are a spread of Ba–F bond distances ranging from 2.68–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to one O2- and nine F1- atoms. The Ba–O bond length is 3.20 Å. There are a spread of Ba–F bond distances ranging from 2.65–3.12 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.65–3.12 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to two O2- and four F1- atoms to form distorted corner-sharing NbO2F4 octahedra. The corner-sharing octahedral tilt angles are 37°. There is one shorter (1.79 Å) and one longer (1.91 Å) Nb–O bond length. There are a spread of Nb–F bond distances ranging from 1.99–2.20 Å. In the second Nb5+ site, Nb5+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There are a spread of Nb–O bond distances ranging from 1.79–2.02 Å. There are a spread of Nb–F bond distances ranging from 2.03–2.25 Å. In the third Nb5+ site, Nb5+ is bonded in a pentagonal bipyramidal geometry to one O2- and six F1- atoms. The Nb–O bond length is 1.76 Å. There are a spread of Nb–F bond distances ranging from 2.05–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. There are nineteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Nb5+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two Ba2+ and one Nb5+ atom. In the third F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Nb5+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Nb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Nb5+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Nb5+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to four Ba2+ atoms. In the eighth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the ninth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the tenth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Nb5+ atom. In the twelfth F1- site, F1- is bonded to three Ba2+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing FBa3Nb tetrahedra. In the thirteenth F1- site, F1- is bonded in a 2-coordinate geometry to three Ba2+ and one Nb5+ atom. In the fourteenth F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Nb5+ atom. In the fifteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Nb5+ atom. In the sixteenth F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Nb5+ atom. In the eighteenth F1- site, F1- is bonded in a 2-coordinate geometry to four Ba2+ atoms. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2GaGeN by Materials Project

Ba2GaGeN crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted L-shaped geometry to four equivalent Ge and two equivalent N atoms. There are a spread of Ba–Ge bond distances ranging from 3.56–3.78 Å. Both Ba–N bond lengths are 2.89 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Ge and three equivalent N atoms. There are two shorter (3.60 Å) and one longer (3.77 Å) Ba–Ge bond lengths. There are one shorter (2.72 Å) and two longer (2.95 Å) Ba–N bond lengths. Ga is bonded in a distorted single-bond geometry to two equivalent Ge and one N atom. Both Ga–Ge bond lengths are 2.54 Å. The Ga–N bond length is 1.90 Å. Ge is bonded in a 2-coordinate geometry to seven Ba and two equivalent Ga atoms. N is bonded to five Ba and one Ga atom to form distorted edge-sharing NBa5Ga octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ag3Ge20 by Materials Project

Ba4Ag3Ge20 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to four equivalent Ag and eight equivalent Ge atoms. All Ba–Ag bond lengths are 3.90 Å. All Ba–Ge bond lengths are 3.70 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to twenty Ge atoms. There are eight shorter (3.49 Å) and twelve longer (3.62 Å) Ba–Ge bond lengths. Ag is bonded to four equivalent Ba and four equivalent Ge atoms to form a mixture of distorted edge and corner-sharing AgBa4Ge4 tetrahedra. All Ag–Ge bond lengths are 2.59 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to three Ba, one Ag, and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.55 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 5-coordinate geometry to one Ba and four Ge atoms. The Ge–Ge bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaYbSn3 by Materials Project

BaYbSn3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to ten Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.57–3.82 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.52–3.91 Å. Yb is bonded in a 6-coordinate geometry to eight Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.17–3.73 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four Ba, two equivalent Yb, and three Sn atoms. There are two shorter (2.94 Å) and one longer (3.05 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 2-coordinate geometry to three Ba, three equivalent Yb, and two Sn atoms. The Sn–Sn bond length is 3.11 Å. In the third Sn site, Sn is bonded in a 5-coordinate geometry to one Ba, four equivalent Yb, and three Sn atoms. The Sn–Sn bond length is 3.11 Å. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, two equivalent Yb, and four Sn atoms. The Sn–Sn bond length is 3.25 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCaSn3 by Materials Project

BaCaSn3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.53–3.95 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.57–3.84 Å. Ca is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.20–3.78 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Ba, two equivalent Ca, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.94–3.05 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, two equivalent Ca, and four Sn atoms. There are one shorter (3.11 Å) and one longer (3.22 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Ba, three equivalent Ca, and two Sn atoms. The Sn–Sn bond length is 3.13 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to one Ba, four equivalent Ca, and three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11(Nb3S14)2 by Materials Project

Ba11(Nb3S14)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.57 Å. In the second Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–S bond distances ranging from 3.44–3.60 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.12–3.63 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Ba–S bond distances ranging from 3.36–3.70 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.68 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.20–3.60 Å. In the seventh Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–S bond distances ranging from 3.39–3.72 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.61 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.09–3.53 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve S+1.86- atoms to form BaS12 cuboctahedra that share corners with six BaS12 cuboctahedra, corners with three NbS6 octahedra, faces with three BaS12 cuboctahedra, and faces with six NbS6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Ba–S bond distances ranging from 3.32–3.61 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven S+1.86- atoms. There are a spread of Ba–S bond distances ranging from 3.19–3.54 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.28–2.83 Å. In the second Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form NbS6 octahedra that share faces with six BaS12 cuboctahedra and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.37–2.56 Å. In the third Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.31–2.75 Å. In the fourth Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.31–2.78 Å. In the fifth Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form NbS6 octahedra that share faces with six BaS12 cuboctahedra and faces with two NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.39–2.54 Å. In the sixth Nb5+ site, Nb5+ is bonded to six S+1.86- atoms to form distorted NbS6 octahedra that share corners with three BaS12 cuboctahedra, faces with three BaS12 cuboctahedra, and a faceface with one NbS6 octahedra. There are a spread of Nb–S bond distances ranging from 2.29–2.77 Å. There are twenty-eight inequivalent S+1.86- sites. In the first S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the second S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the third S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the fourth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the fifth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the sixth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the seventh S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the eighth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the ninth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the tenth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the eleventh S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the twelfth S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the thirteenth S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.86- atom. The S–S bond length is 2.10 Å. In the fourteenth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to five Ba2+ and one Nb5+ atom. In the fifteenth S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the sixteenth S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the seventeenth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the eighteenth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the nineteenth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twentieth S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twenty-first S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twenty-second S+1.86- site, S+1.86- is bonded in a 6-coordinate geometry to four Ba2+ and two Nb5+ atoms. In the twenty-third S+1.86- site, S+1.86- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the twenty-fourth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to four Ba2+ and one Nb5+ atom. In the twenty-fifth S+1.86- site, S+1.86- is bonded in a distorted single-bond geometry to five Ba2+ and one Nb5+ atom. In the twenty-sixth S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.86- atom. The S–S bond length is 2.09 Å. In the twenty-seventh S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to five Ba2+ and one S+1.86- atom. In the twenty-eighth S+1.86- site, S+1.86- is bonded in a 5-coordinate geometry to four Ba2+ and one S+1.86- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2La3Si3O12F by Materials Project

Ba2La3Si3O12F 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 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.62–2.99 Å. The Ba–F bond length is 2.60 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 2.67–3.11 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 2.68–3.04 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.62–2.96 Å. The Ba–F bond length is 2.61 Å. In the fifth 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 2.71–3.02 Å. In the sixth 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 2.67–3.08 Å. In the seventh 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 2.70–3.02 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.64–2.89 Å. The Ba–F bond length is 2.68 Å. There are twelve inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with six LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.36–2.60 Å. The La–F bond length is 2.55 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of La–O bond distances ranging from 2.38–2.88 Å. The La–F bond length is 2.34 Å. In the third La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with five LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.37–2.63 Å. The La–F bond length is 2.57 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.93 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.99 Å. In the sixth La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with three LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.35–2.71 Å. The La–F bond length is 2.47 Å. In the seventh La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with four LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.40–2.60 Å. The La–F bond length is 2.57 Å. In the eighth La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with five LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.37–2.60 Å. The La–F bond length is 2.57 Å. In the ninth La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.57 Å. In the tenth La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with three LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.42–2.74 Å. The La–F bond length is 2.49 Å. In the eleventh La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with four LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.42–2.59 Å. The La–F bond length is 2.59 Å. In the twelfth La3+ site, La3+ is bonded to six O2- and one F1- atom to form distorted LaO6F pentagonal bipyramids that share corners with four LaO6F pentagonal bipyramids, corners with four SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of La–O bond distances ranging from 2.40–2.61 Å. The La–F bond length is 2.58 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There is one shorter (1.63 Å) and three longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LaO6F pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LaO6F pentagonal bipyramids and an edgeedge with one LaO6F pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two LaO6F pentagonal bipyramids. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Ba2+, one La3+, and one Si4+ atom to form distorted edge-sharing OBa2LaSi tetrahedra. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded to two Ba2+, one La3+, and one Si4+ atom to form distorted edge-sharing OBa2LaSi tetrahedra. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded to two Ba2+, one La3+, and one Si4+ atom to form distorted edge-sharing OBa2LaSi tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one La3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two La3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one La3+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one La3+, and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two La3+, and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one La3+, and one Si4+ atom. In the thi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Re3O16 by Materials Project

Ba5Re3O16 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.83 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 2.81–3.26 Å. Re is bonded in a distorted trigonal bipyramidal geometry to five O atoms. There are a spread of Re–O bond distances ranging from 1.76–1.86 Å. There are four inequivalent O sites. In the first O site, O is bonded to three Ba and one Re atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Ba atoms. In the third O site, O is bonded in a single-bond geometry to three equivalent Ba and one Re atom. In the fourth O site, O is bonded to three Ba and one Re atom to form a mixture of distorted edge and corner-sharing OBa3Re tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(AlSn)2 by Materials Project

Ba3(AlSn)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight equivalent Al and four equivalent Sn atoms to form a mixture of face and edge-sharing BaAl8Sn4 cuboctahedra. All Ba–Al bond lengths are 3.74 Å. All Ba–Sn bond lengths are 3.87 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Sn atoms. Both Ba–Al bond lengths are 3.64 Å. There are four shorter (3.64 Å) and one longer (3.80 Å) Ba–Sn bond lengths. Al is bonded in a 2-coordinate geometry to six Ba, one Al, and two equivalent Sn atoms. The Al–Al bond length is 2.56 Å. Both Al–Sn bond lengths are 2.79 Å. Sn is bonded in a 2-coordinate geometry to seven Ba and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(AlSi)2 by Materials Project

Ba3(AlSi)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight equivalent Al and four equivalent Si atoms to form a mixture of face and edge-sharing BaAl8Si4 cuboctahedra. All Ba–Al bond lengths are 3.60 Å. All Ba–Si bond lengths are 3.71 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Si atoms. Both Ba–Al bond lengths are 3.52 Å. There are four shorter (3.51 Å) and one longer (3.66 Å) Ba–Si bond lengths. Al is bonded in a 2-coordinate geometry to six Ba, one Al, and two equivalent Si atoms. The Al–Al bond length is 2.61 Å. Both Al–Si bond lengths are 2.56 Å. Si is bonded in a 2-coordinate geometry to seven Ba and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbBa3 by Materials Project

RbBa3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb is bonded to twelve Ba atoms to form RbBa12 cuboctahedra that share corners with four equivalent RbBa12 cuboctahedra, corners with eight equivalent BaRb4Ba8 cuboctahedra, edges with eight equivalent RbBa12 cuboctahedra, edges with sixteen equivalent BaRb4Ba8 cuboctahedra, faces with four equivalent RbBa12 cuboctahedra, and faces with fourteen BaRb4Ba8 cuboctahedra. There are four shorter (4.53 Å) and eight longer (4.67 Å) Rb–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Rb and eight Ba atoms to form BaRb4Ba8 cuboctahedra that share corners with twelve equivalent BaRb4Ba8 cuboctahedra, edges with eight equivalent RbBa12 cuboctahedra, edges with sixteen BaRb4Ba8 cuboctahedra, faces with four equivalent RbBa12 cuboctahedra, and faces with fourteen BaRb4Ba8 cuboctahedra. There are four shorter (4.53 Å) and four longer (4.67 Å) Ba–Ba bond lengths. In the second Ba site, Ba is bonded to four equivalent Rb and eight equivalent Ba atoms to form BaRb4Ba8 cuboctahedra that share corners with four equivalent BaRb4Ba8 cuboctahedra, corners with eight equivalent RbBa12 cuboctahedra, edges with twenty-four BaRb4Ba8 cuboctahedra, faces with six equivalent RbBa12 cuboctahedra, and faces with twelve BaRb4Ba8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg6B by Materials Project

BaMg6B crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded in a 2-coordinate geometry to two equivalent Ba, twelve Mg, and two equivalent B atoms. Both Ba–Ba bond lengths are 3.96 Å. There are a spread of Ba–Mg bond distances ranging from 3.38–3.96 Å. Both Ba–B bond lengths are 3.60 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to one Ba, two equivalent Mg, and two equivalent B atoms. Both Mg–Mg bond lengths are 3.14 Å. Both Mg–B bond lengths are 2.44 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Ba and six Mg atoms. There are four shorter (3.05 Å) and two longer (3.27 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Ba, two equivalent Mg, and one B atom. The Mg–B bond length is 2.69 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four equivalent Ba and six Mg atoms. B is bonded in a 6-coordinate geometry to two equivalent Ba and six Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Bi(PbO4)3 by Materials Project

Ba4Bi(PbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.46 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.47 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–20°. All Pb–O bond lengths are 2.21 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with three equivalent PbO6 octahedra and corners with three equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Pb–O bond distances ranging from 2.20–2.24 Å. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. All Bi–O bond lengths are 2.19 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the second O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the third O site, O is bonded in a 5-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourth O site, O is bonded in a 5-coordinate geometry to four Ba and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr by Materials Project

Ba3Sr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a body-centered cubic geometry to four equivalent Ba and four equivalent Sr atoms. All Ba–Ba bond lengths are 4.32 Å. All Ba–Sr bond lengths are 4.32 Å. In the second Ba site, Ba is bonded in a body-centered cubic geometry to eight equivalent Ba atoms. Sr is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Np by Materials Project

Ba3Np is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Ba and four equivalent Np atoms to form a mixture of distorted edge, face, and corner-sharing BaBa4Np4 tetrahedra. All Ba–Ba bond lengths are 4.17 Å. All Ba–Np bond lengths are 4.17 Å. In the second Ba site, Ba is bonded in a distorted body-centered cubic geometry to eight equivalent Ba atoms. Np is bonded in a body-centered cubic geometry to eight equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsBa3 by Materials Project

CsBa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs is bonded to twelve Ba atoms to form CsBa12 cuboctahedra that share corners with four equivalent CsBa12 cuboctahedra, corners with eight equivalent BaCs4Ba8 cuboctahedra, edges with eight equivalent CsBa12 cuboctahedra, edges with sixteen equivalent BaCs4Ba8 cuboctahedra, faces with four equivalent CsBa12 cuboctahedra, and faces with fourteen BaCs4Ba8 cuboctahedra. There are four shorter (4.59 Å) and eight longer (4.70 Å) Cs–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Cs and eight Ba atoms to form BaCs4Ba8 cuboctahedra that share corners with twelve equivalent BaCs4Ba8 cuboctahedra, edges with eight equivalent CsBa12 cuboctahedra, edges with sixteen BaCs4Ba8 cuboctahedra, faces with four equivalent CsBa12 cuboctahedra, and faces with fourteen BaCs4Ba8 cuboctahedra. There are four shorter (4.59 Å) and four longer (4.70 Å) Ba–Ba bond lengths. In the second Ba site, Ba is bonded to four equivalent Cs and eight equivalent Ba atoms to form BaCs4Ba8 cuboctahedra that share corners with four equivalent BaCs4Ba8 cuboctahedra, corners with eight equivalent CsBa12 cuboctahedra, edges with twenty-four BaCs4Ba8 cuboctahedra, faces with six equivalent CsBa12 cuboctahedra, and faces with twelve BaCs4Ba8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Na by Materials Project

NaBa3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na is bonded to twelve Ba atoms to form NaBa12 cuboctahedra that share corners with four equivalent NaBa12 cuboctahedra, corners with eight equivalent BaBa8Na4 cuboctahedra, edges with eight equivalent NaBa12 cuboctahedra, edges with sixteen equivalent BaBa8Na4 cuboctahedra, faces with four equivalent NaBa12 cuboctahedra, and faces with fourteen BaBa8Na4 cuboctahedra. There are four shorter (4.22 Å) and eight longer (4.46 Å) Na–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded to four equivalent Na and eight Ba atoms to form BaBa8Na4 cuboctahedra that share corners with twelve equivalent BaBa8Na4 cuboctahedra, edges with eight equivalent NaBa12 cuboctahedra, edges with sixteen BaBa8Na4 cuboctahedra, faces with four equivalent NaBa12 cuboctahedra, and faces with fourteen BaBa8Na4 cuboctahedra. There are four shorter (4.22 Å) and four longer (4.46 Å) Ba–Ba bond lengths. In the second Ba site, Ba is bonded to four equivalent Na and eight equivalent Ba atoms to form BaBa8Na4 cuboctahedra that share corners with four equivalent BaBa8Na4 cuboctahedra, corners with eight equivalent NaBa12 cuboctahedra, edges with twenty-four BaBa8Na4 cuboctahedra, faces with six equivalent NaBa12 cuboctahedra, and faces with twelve BaBa8Na4 cuboctahedra.

36 MATERIALS SCIENCE↗