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Materials Data on Ba20Ru11PtO48 by Materials Project

Ba20Ru11PtO48 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 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.13 Å. In the second 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 2.71–3.14 Å. In the third 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 2.72–3.15 Å. In the fourth 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 2.72–3.13 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.01 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.01 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.01 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–3.01 Å. In the ninth 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 2.69–3.28 Å. In the tenth 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 2.67–3.32 Å. In the eleventh 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 2.66–3.27 Å. In the twelfth 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 2.67–3.29 Å. In the thirteenth 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 2.59–3.03 Å. In the fourteenth 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 2.55–3.04 Å. In the fifteenth 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 2.58–3.02 Å. In the sixteenth 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 2.58–3.04 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, a faceface with one PtO6 octahedra, and faces with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Ba–O bond distances ranging from 2.76–3.24 Å. In the eighteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Ba–O bond distances ranging from 2.74–3.19 Å. In the nineteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, faces with two equivalent PtO6 octahedra, and faces with four RuO6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ba–O bond distances ranging from 2.76–3.18 Å. In the twentieth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with three RuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six RuO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Ba–O bond distances ranging from 2.74–3.19 Å. There are eleven inequivalent Ru+4.91+ sites. In the first Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.16 Å. In the second Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.92–2.11 Å. In the third Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.12 Å. In the fourth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.91–2.12 Å. In the fifth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one PtO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.89–2.15 Å. In the sixth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.11 Å. In the seventh Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.12 Å. In the eighth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 1.90–2.12 Å. In the ninth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.01–2.05 Å. In the tenth Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.02–2.04 Å. In the eleventh Ru+4.91+ site, Ru+4.91+ is bonded to six O2- atoms to form RuO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Ru–O bond distances ranging from 2.01–2.05 Å. Pt2+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with three BaO12 cuboctahedra and faces with two RuO6 octahedra. There are a spread of Pt–O bond distances ranging from 2.03–2.07 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ru+4.91+, and one Pt2+ atom. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two Ru+4.91+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to five Ba2+ and one Ru+4.91+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ru+4.91+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Ti6Si4O25 by Materials Project

Ba4Ti6Si4O25 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.20 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.30 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.83–2.13 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, a cornercorner with one SiO4 tetrahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.83–2.10 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two TiO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Si atoms. In the second O site, O is bonded in a 2-coordinate geometry to two Ba, one Ti, and one Si atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to two Ba, one Ti, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two equivalent Ti atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Ba and two equivalent Ti atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ba and three Ti atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one Ti, and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Ba and two Si atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one Ti, and one Si atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to four Ba atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Ba and two equivalent Ti atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ba and three Ti atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba and two equivalent Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Li2Si4ClO15 by Materials Project

Li2Ba6Si4O15Cl crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent O atoms. All Li–O bond lengths are 1.98 Å. There are four inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share edges with six equivalent BaO12 cuboctahedra and edges with six equivalent SiO4 tetrahedra. There are six shorter (2.89 Å) and six longer (3.33 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a 10-coordinate geometry to nine O and one Cl atom. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. The Ba–Cl bond length is 3.05 Å. In the third Ba site, Ba is bonded in a 1-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.55–3.08 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to nine O and three equivalent Cl atoms. There are six shorter (2.88 Å) and three longer (3.33 Å) Ba–O bond lengths. All Ba–Cl bond lengths are 3.33 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share edges with three equivalent BaO12 cuboctahedra. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.68 Å) Si–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four Ba and one Si atom. In the second O site, O is bonded in a linear geometry to three equivalent Ba and two equivalent Si atoms. In the third O site, O is bonded in a distorted linear geometry to four Ba and one Si atom. In the fourth O site, O is bonded in a distorted linear geometry to one Li, four Ba, and one Si atom. Cl is bonded to five Ba atoms to form corner-sharing ClBa5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Si23 by Materials Project

Ba3Si23 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 twenty-four Si atoms. There are a spread of Ba–Si bond distances ranging from 3.50–3.95 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twenty-four Si atoms. There are a spread of Ba–Si bond distances ranging from 3.50–3.95 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three equivalent Ba and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the second Si site, Si is bonded to four Ba and four Si atoms to form distorted SiBa4Si4 tetrahedra that share corners with twenty-two SiBa4Si4 tetrahedra, edges with two equivalent SiBa4Si4 tetrahedra, and faces with eight SiBa3Si4 tetrahedra. All Si–Si bond lengths are 2.42 Å. In the third Si site, Si is bonded to four equivalent Ba and four equivalent Si atoms to form distorted SiBa4Si4 tetrahedra that share corners with twenty-four SiBa4Si4 tetrahedra and faces with eight equivalent SiBa3Si4 tetrahedra. All Si–Si bond lengths are 2.42 Å. In the fourth Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Si atoms. In the fifth Si site, Si is bonded to three Ba and four Si atoms to form SiBa3Si4 tetrahedra that share corners with nineteen SiBa4Si4 tetrahedra, edges with three SiBa3Si4 tetrahedra, and faces with four SiBa4Si4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.36 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to three Ba and four Si atoms to form SiBa3Si4 tetrahedra that share corners with twenty-one SiBa4Si4 tetrahedra, edges with three SiBa3Si4 tetrahedra, and faces with three SiBa4Si4 tetrahedra. The Si–Ba bond length is 3.83 Å. There are one shorter (2.35 Å) and two longer (2.36 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three equivalent Ba and four Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Ba and four Si atoms. The Si–Ba bond length is 3.95 Å. The Si–Si bond length is 2.49 Å. In the ninth Si site, Si is bonded in a 6-coordinate geometry to three Ba and four Si atoms. The Si–Si bond length is 2.49 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to three Ba and four Si atoms. The Si–Si bond length is 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na11Li5N6 by Materials Project

Na11Li5Ba14N6 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to six Na and six Ba atoms. There are three shorter (3.81 Å) and three longer (4.03 Å) Na–Na bond lengths. There are three shorter (4.38 Å) and three longer (4.42 Å) Na–Ba bond lengths. In the second Na site, Na is bonded in a 12-coordinate geometry to two equivalent Na, two equivalent Li, and four Ba atoms. Both Na–Li bond lengths are 3.60 Å. There are two shorter (4.07 Å) and two longer (4.25 Å) Na–Ba bond lengths. In the third Na site, Na is bonded to six equivalent Ba atoms to form NaBa6 octahedra that share faces with four equivalent LiBa3Na3 octahedra. All Na–Ba bond lengths are 3.84 Å. There are two inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Na and three equivalent Ba atoms to form distorted LiBa3Na3 octahedra that share corners with six equivalent LiBa3Na3 octahedra and a faceface with one NaBa6 octahedra. The corner-sharing octahedra tilt angles range from 39–82°. All Li–Ba bond lengths are 3.84 Å. In the second Li site, Li is bonded in an octahedral geometry to six equivalent N atoms. All Li–N bond lengths are 2.60 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to three Na, two equivalent Li, and one N atom. The Ba–N bond length is 2.50 Å. In the second Ba site, Ba is bonded in a distorted T-shaped geometry to six Na and three equivalent N atoms. All Ba–N bond lengths are 2.70 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.72 Å. N is bonded in a 6-coordinate geometry to one Li and five Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na8CaN6 by Materials Project

Na8Ba14CaN6 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a distorted body-centered cubic geometry to five Na and three equivalent Ba atoms. There are a spread of Na–Na bond distances ranging from 3.70–3.95 Å. All Na–Ba bond lengths are 4.18 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to two equivalent Na and six Ba atoms. There are four shorter (4.40 Å) and two longer (4.42 Å) Na–Ba bond lengths. In the third Na site, Na is bonded in a 7-coordinate geometry to one Na and six Ba atoms. There are three shorter (4.14 Å) and three longer (4.33 Å) Na–Ba bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six equivalent Ba atoms. All Na–Ba bond lengths are 4.09 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to two Na and three equivalent N atoms. There are a spread of Ba–N bond distances ranging from 2.77–2.82 Å. In the second Ba site, Ba is bonded in a single-bond geometry to four Na and one N atom. The Ba–N bond length is 2.50 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.76 Å. Ca is bonded in an octahedral geometry to six equivalent N atoms. All Ca–N bond lengths are 2.56 Å. N is bonded to five Ba and one Ca atom to form a mixture of distorted face and corner-sharing NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Ge43 by Materials Project

Ba8Ge43 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 4-coordinate geometry to fourteen Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.39–3.58 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.52–3.89 Å. In the third Ba site, Ba is bonded in a 8-coordinate geometry to ten Ge atoms. There are a spread of Ba–Ge bond distances ranging from 3.50–3.89 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 GeBa4Ge4 tetrahedra, corners with four equivalent GeBa2Ge3 trigonal bipyramids, and faces with two equivalent GeBa2Ge3 trigonal bipyramids. There are two shorter (2.57 Å) and two longer (2.59 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. There are one shorter (2.47 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 (2.53 Å) and three longer (2.61 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 2.50–2.60 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 2.48–2.58 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 2.62 Å. In the seventh Ge site, Ge is bonded in a 5-coordinate geometry to two Ba and three Ge atoms. The Ge–Ge bond length is 2.62 Å. In the eighth Ge site, Ge is bonded in a 7-coordinate geometry to three Ba and four Ge atoms. In the ninth Ge site, Ge is bonded to two Ba and three Ge atoms to form distorted GeBa2Ge3 trigonal bipyramids that share corners with two equivalent GeBa4Ge4 tetrahedra, corners with two equivalent GeBa2Ge3 trigonal bipyramids, and a faceface with one GeBa4Ge4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3V2O7F5 by Materials Project

Ba3V2O7F5 crystallizes in the orthorhombic Pnnm 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 six O and four F atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.03 Å. There are a spread of Ba–F bond distances ranging from 2.74–3.08 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to two equivalent O and four F atoms. Both Ba–O bond lengths are 2.76 Å. There are a spread of Ba–F bond distances ranging from 2.63–2.88 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to four O and six F atoms. There are two shorter (2.82 Å) and two longer (3.32 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.76–2.83 Å. V is bonded to four O and two F atoms to form distorted corner-sharing VO4F2 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of V–O bond distances ranging from 1.67–2.18 Å. There is one shorter (1.96 Å) and one longer (2.03 Å) V–F bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ba and one V atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent V and one O atom. The O–O bond length is 1.47 Å. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one V atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ba and one V atom. There are four inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to three Ba and one V atom. In the second F site, F is bonded in a bent 120 degrees geometry to two equivalent V atoms. In the third F site, F is bonded to four Ba atoms to form a mixture of distorted edge and corner-sharing FBa4 tetrahedra. In the fourth F site, F is bonded to four Ba atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3BiPb2O9 by Materials Project

Ba3Pb2BiO9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with two equivalent BiO6 octahedra, and faces with six PbO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.83–3.38 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 2.80–3.39 Å. In the third 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 2.78–3.42 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with six PbO6 octahedra and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–16°. All Pb–O bond lengths are 2.20 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share a cornercorner with one PbO6 octahedra, corners with five equivalent BiO6 octahedra, and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are a spread of Pb–O bond distances ranging from 2.19–2.22 Å. In the third Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent BiO6 octahedra, corners with four equivalent PbO6 octahedra, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are four shorter (2.20 Å) and two longer (2.21 Å) Pb–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six PbO6 octahedra and faces with two equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–17°. There are three shorter (2.18 Å) and three longer (2.19 Å) Bi–O bond lengths. There are nine 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 5-coordinate geometry to four Ba, one Pb, and one Bi atom. In the third O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fifth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms. In the seventh O site, O is bonded in a 6-coordinate geometry to four equivalent Ba, one Pb, and one Bi atom. In the eighth O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the ninth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Si6Sn by Materials Project

Ba8Si6Sn crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ba–Si bond distances ranging from 3.50–3.83 Å. In the second Ba site, Ba is bonded to two equivalent Sn and three Si atoms to form a mixture of distorted edge and corner-sharing BaSi3Sn2 trigonal bipyramids. There are one shorter (3.66 Å) and one longer (3.69 Å) Ba–Sn bond lengths. There are one shorter (3.28 Å) and two longer (3.34 Å) Ba–Si bond lengths. In the third Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.33–3.64 Å. In the fourth Ba site, Ba is bonded in a 5-coordinate geometry to two equivalent Sn and four Si atoms. There are one shorter (3.72 Å) and one longer (3.93 Å) Ba–Sn bond lengths. There are a spread of Ba–Si bond distances ranging from 3.40–3.75 Å. Sn is bonded in a 8-coordinate geometry to eight Ba atoms. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Ba and two Si atoms. There are one shorter (2.40 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Ba and two Si atoms. The Si–Si bond length is 2.43 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Ba and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Cu(C3O8)2 by Materials Project

Ba2Cu(C3O8)2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Ba2Cu(C3O8)2 sheet oriented in the (0, 1, 0) direction. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.46 Å. In the second Ba site, Ba is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.54–3.45 Å. Cu is bonded in a linear geometry to two O atoms. Both Cu–O bond lengths are 1.69 Å. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the second C site, C is bonded in a linear geometry to two O atoms. There is one shorter (1.17 Å) and one longer (1.18 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are sixteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one C atom. In the second O site, O is bonded in a single-bond geometry to one C atom. The O–C bond length is 1.17 Å. In the third O site, O is bonded in a single-bond geometry to one Ba and one C atom. In the fourth O site, O is bonded in a single-bond geometry to one Ba and one C atom. The O–C bond length is 1.18 Å. In the fifth O site, O is bonded in a single-bond geometry to one Ba and one C atom. In the sixth O site, O is bonded in a single-bond geometry to one Ba and one C atom. The O–C bond length is 1.18 Å. In the seventh O site, O is bonded in a single-bond geometry to one C atom. In the eighth O site, O is bonded in a single-bond geometry to one C atom. The O–C bond length is 1.17 Å. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ba and one C atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Ba and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one Ba and one C atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and one Cu atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Ba and one Cu atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one C atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Ba and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3NaSi23 by Materials Project

NaBa3Si23 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are eight shorter (3.29 Å) and twelve longer (3.38 Å) Na–Si bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twenty Si atoms. There are a spread of Ba–Si bond distances ranging from 3.51–3.84 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twenty Si atoms. There are a spread of Ba–Si bond distances ranging from 3.51–3.84 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to one Na, three Ba, and four Si atoms. The Si–Ba bond length is 3.84 Å. All Si–Si bond lengths are 2.36 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are one shorter (2.42 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Ba, and four Si atoms. The Si–Si bond length is 2.42 Å. In the seventh Si site, Si is bonded to four Ba and four Si atoms to form a mixture of distorted edge and corner-sharing SiBa4Si4 tetrahedra. In the eighth Si site, Si is bonded to four equivalent Ba and four equivalent Si atoms to form distorted corner-sharing SiBa4Si4 tetrahedra. In the ninth Si site, Si is bonded in a distorted body-centered cubic geometry to four equivalent Ba and four equivalent Si atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to one Na, three Ba, and four Si atoms. The Si–Si bond length is 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba11Bi10 by Materials Project

Ba11Bi10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to seven Bi atoms to form a mixture of distorted edge, face, and corner-sharing BaBi7 pentagonal bipyramids. There are a spread of Ba–Bi bond distances ranging from 3.56–4.05 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (3.81 Å) and four longer (4.04 Å) Ba–Bi bond lengths. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.59–3.88 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.41–4.23 Å. There are five inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the third Bi site, Bi is bonded in a 9-coordinate geometry to eight Ba and one Bi atom. The Bi–Bi bond length is 3.19 Å. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to eight Ba atoms. In the fifth Bi site, Bi is bonded in a 9-coordinate geometry to seven Ba and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.24 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Ba3Ta12(Si2O13)4 by Materials Project

K6Ba3Ta12(Si2O13)4 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of K–O bond distances ranging from 2.89–3.29 Å. In the second K site, K is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.73 Å) and two longer (2.84 Å) K–O bond lengths. In the third K site, K is bonded in a 4-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.74–2.82 Å. In the fourth K site, K is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of K–O bond distances ranging from 2.89–3.29 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of Ba–O bond distances ranging from 2.87–3.28 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to thirteen O atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.24 Å. There are four inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the second Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. In the third Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Ta–O bond distances ranging from 1.96–2.07 Å. In the fourth Ta site, Ta is bonded to six O atoms to form TaO6 octahedra that share corners with four TaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three TaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–29°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three TaO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–27°. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two K and two Ta atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, one Ta, and one Si atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, one Ta, and one Si atom. In the fourth O site, O is bonded in a distorted linear geometry to one K and two equivalent Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two Ta atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Ba, one Ta, and one Si atom. In the seventh O site, O is bonded in a linear geometry to one K, two equivalent Ba, and two equivalent Ta atoms. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Ta atoms. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Ba and two equivalent Ta atoms. In the tenth O site, O is bonded in a distorted linear geometry to two equivalent Ta atoms. In the eleventh O site, O is bonded in a linear geometry to one K, two Ba, and two equivalent Ta atoms. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, one Ta, and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Ba, one Ta, and one Si atom. In the fourteenth O site, O is bonded in a distorted linear geometry to two K and two equivalent Si atoms. In the fifteenth O site, O is bonded in a 2-coordinate geometry to two K, one Ta, and one Si atom. In the sixteenth O site, O is bonded in a linear geometry to two equivalent K, one Ba, and two equivalent Ta atoms. In the seventeenth O site, O is bonded in a linear geometry to two equivalent Ta atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two K and two equivalent Ta atoms. In the nineteenth O site, O is bonded in a distorted linear geometry to two equivalent Ta atoms. In the twentieth O site, O is bonded in a linear geometry to two K, one Ba, and two equivalent Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4NbP4(O9F)2 by Materials Project

Ba4NbP4(O9F)2 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 one F atom. There are a spread of Ba–O bond distances ranging from 2.77–3.00 Å. The Ba–F bond length is 2.54 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to eight O and one F atom. There are a spread of Ba–O bond distances ranging from 2.67–3.17 Å. The Ba–F bond length is 2.59 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.10 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 NbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. 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 a cornercorner with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Ba, one Nb, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Nb, and one P atom. In the fourth O site, O is bonded in a single-bond geometry to one P atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Nb atom. In the sixth O site, O is bonded in a single-bond geometry to three Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. F is bonded in a bent 120 degrees geometry to two Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3CaZrWO9 by Materials Project

Ba3CaZrWO9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eighteen inequivalent Ba2+ sites. In the first 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 2.82–3.04 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.21 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.31 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.02–3.29 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 2.67–3.11 Å. In the sixth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four CaO6 octahedra, and faces with four ZrO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.01–3.20 Å. In the seventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.05 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.09 Å. In the ninth 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 2.69–3.05 Å. In the tenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.02 Å. In the eleventh Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.88–3.02 Å. In the twelfth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with three equivalent ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–3.08 Å. In the thirteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.92–3.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with three equivalent BaO12 cuboctahedra, a faceface with one CaO6 octahedra, faces with three equivalent ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.70–3.22 Å. In the fifteenth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with four ZrO6 octahedra, and faces with four WO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–3.05 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 2.74–3.04 Å. In the seventeenth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.09 Å. In the eighteenth 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 2.75–3.08 Å. There are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent WO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ca–O bond distances ranging from 2.21–2.45 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six ZrO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.25 Å) and three longer (2.26 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent ZrO6 octahedra, corners with three equivalent WO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Ca–O bond distances ranging from 2.18–2.50 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six ZrO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are three shorter (2.25 Å) and three longer (2.26 Å) Ca–O bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six WO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Ca–O bond distances ranging from 2.20–2.54 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six WO6 octahedra and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are three shorter (2.23 Å) and three longer (2.46 Å) Ca–O bond lengths. There are six inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six CaO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are three shorter (2.06 Å) and three longer (2.15 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six CaO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.08 Å) and four longer (2.09 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six CaO6 octahedra and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are three shorter (2.07 Å) and three longer (2.14 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Zr–O bond distances ranging from 2.07–2.20 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Zr–O bond distances ranging from 2.09–2.19 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six WO6 octahedra and faces with seven BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Zr–O bond distances ranging from 2.04–2.31 Å. There are six inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There is three shorter (1.90 Å) and three longer (2.04 Å) W–O bond length. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with three equivalent ZrO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of W–O bond distances ranging from 1.88–2.11 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of W–O bond distances ranging from 2.08–2.15 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six ZrO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of W–O bond distances ranging from 1.99–2.08 Å. In the fifth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three equivalent CaO6 octahedra, corners with three equivalent ZrO6 octahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of W–O bond distances ranging from 1.92–2.19 Å. In the sixth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There is three shorter (1.92 Å) and three longer (2.02 Å) W–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Ca2+, and one Zr4+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Ca2+, and one W6+ atom. In the seventeenth O2- site, O2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2VP2O11 by Materials Project

Ba2VP2O11 crystallizes in the monoclinic P2_1 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 2.71–3.16 Å. In the second Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.26 Å. V is bonded to five O atoms to form distorted VO5 trigonal bipyramids that share corners with three PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.02 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 VO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Ba and one V atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one V atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Ba, one V, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ba, one V, and one P atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one V, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Ba and one P atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one P atom. In the eleventh O site, O is bonded in a water-like geometry to two equivalent Ba atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Sr2CoCu7O24 by Materials Project

Ba6Sr2CoCu7O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.91 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.91 Å. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, a faceface with one CoO6 octahedra, and faces with seven CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.80 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.92–1.96 Å. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are two shorter (2.00 Å) and four longer (2.01 Å) Cu–O bond lengths. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.98–2.06 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is four shorter (1.99 Å) and two longer (2.00 Å) Cu–O bond length. In the fourth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Cu–O bond distances ranging from 2.00–2.02 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CuO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are four shorter (1.98 Å) and two longer (2.05 Å) Cu–O bond lengths. There are eleven inequivalent O sites. In the first O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with ten OBa3SrCu2 octahedra, edges with four equivalent OBa3SrCu2 octahedra, and faces with eight OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the second O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with eighteen OBa3SrCu2 octahedra, edges with two equivalent OBa3SrCu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the third O site, O is bonded in a distorted linear geometry to three Ba, one Sr, one Co, and one Cu atom. In the fourth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa3SrCu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fifth O site, O is bonded in a distorted linear geometry to two equivalent Ba, two equivalent Sr, one Co, and one Cu atom. In the sixth O site, O is bonded to four Ba and two Cu atoms to form distorted OBa4Cu2 octahedra that share corners with sixteen OBa3SrCu2 octahedra, edges with four OBa4CoCu octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the seventh O site, O is bonded to four Ba, one Co, and one Cu atom to form distorted OBa4CoCu octahedra that share corners with eighteen OBa3SrCu2 octahedra, edges with four OBa4Cu2 octahedra, and faces with five OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the eighth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with twelve OBa3SrCu2 octahedra, edges with two equivalent OBa2Sr2Cu2 octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. In the ninth O site, O is bonded in a distorted linear geometry to two equivalent Ba, two equivalent Sr, and two Cu atoms. In the tenth O site, O is bonded to four Ba and two Cu atoms to form distorted OBa4Cu2 octahedra that share corners with sixteen OBa3SrCu2 octahedra, edges with four OBa4Cu2 octahedra, and faces with seven OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the eleventh O site, O is bonded to four Ba and two Cu atoms to form distorted OBa4Cu2 octahedra that share corners with eighteen OBa3SrCu2 octahedra, edges with four OBa4CoCu octahedra, and faces with five OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗