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DOE OSTI2020

Materials Data on Ba3TiFe2O9 by Materials Project

Ba3TiFe2O9 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent FeO6 octahedra, and faces with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Ba–O bond distances ranging from 2.89–2.99 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent TiO6 octahedra, faces with seven BaO12 cuboctahedra, and faces with seven FeO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ba–O bond distances ranging from 2.88–2.92 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent TiO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–2.95 Å. Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Fe–O bond distances ranging from 1.94–1.96 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.05 Å) and four longer (2.06 Å) Fe–O bond lengths. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Fe–O bond lengths are 2.04 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Ba, one Ti, and one Fe atom to form a mixture of distorted corner and face-sharing OBa4TiFe octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the second O site, O is bonded to four Ba, one Ti, and one Fe atom to form a mixture of distorted corner and face-sharing OBa4TiFe octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the third O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the fourth O site, O is bonded in a distorted linear geometry to four Ba, one Ti, and one Fe atom. In the fifth O site, O is bonded in a distorted linear geometry to four Ba and two Fe atoms. In the sixth O site, O is bonded in a distorted linear geometry to four Ba and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3U2(PO5)4 by Materials Project

Ba3U2(PO5)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.16 Å. In the second Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.30 Å. U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.81–2.48 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 corners with two equivalent UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one UO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Ba, one U, and one P atom. In the second O site, O is bonded in a single-bond geometry to one Ba and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one P atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Ba, one U, and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Ba and one U atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Ba, one U, and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one U atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Ba, one U, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two equivalent Ba, one U, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSrPb6 by Materials Project

BaSrPb6 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Pb atoms to form BaPb12 cuboctahedra that share corners with six equivalent BaPb12 cuboctahedra, corners with six SrPb12 cuboctahedra, faces with three equivalent BaPb12 cuboctahedra, and faces with three equivalent SrPb12 cuboctahedra. There are nine shorter (3.64 Å) and three longer (3.65 Å) Ba–Pb bond lengths. In the second Ba site, Ba is bonded to twelve Pb atoms to form BaPb12 cuboctahedra that share corners with three equivalent SrPb12 cuboctahedra, corners with nine BaPb12 cuboctahedra, and faces with six SrPb12 cuboctahedra. There are a spread of Ba–Pb bond distances ranging from 3.63–3.65 Å. In the third Ba site, Ba is bonded to twelve Pb atoms to form BaPb12 cuboctahedra that share corners with nine BaPb12 cuboctahedra, faces with three equivalent BaPb12 cuboctahedra, and faces with four SrPb12 cuboctahedra. There are a spread of Ba–Pb bond distances ranging from 3.63–3.67 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve Pb atoms to form SrPb12 cuboctahedra that share corners with three equivalent BaPb12 cuboctahedra, corners with six equivalent SrPb12 cuboctahedra, a faceface with one SrPb12 cuboctahedra, and faces with six BaPb12 cuboctahedra. There are nine shorter (3.63 Å) and three longer (3.65 Å) Sr–Pb bond lengths. In the second Sr site, Sr is bonded to twelve Pb atoms to form SrPb12 cuboctahedra that share corners with three equivalent BaPb12 cuboctahedra, corners with six equivalent SrPb12 cuboctahedra, faces with three equivalent BaPb12 cuboctahedra, and faces with four SrPb12 cuboctahedra. There are nine shorter (3.63 Å) and three longer (3.65 Å) Sr–Pb bond lengths. In the third Sr site, Sr is bonded to twelve Pb atoms to form SrPb12 cuboctahedra that share corners with three equivalent BaPb12 cuboctahedra, corners with six equivalent SrPb12 cuboctahedra, faces with three equivalent SrPb12 cuboctahedra, and faces with four BaPb12 cuboctahedra. There are nine shorter (3.63 Å) and three longer (3.64 Å) Sr–Pb bond lengths. There are six inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted square co-planar geometry to three Ba and one Sr atom. In the second Pb site, Pb is bonded in a distorted square co-planar geometry to two Ba and two equivalent Sr atoms. In the third Pb site, Pb is bonded in a distorted square co-planar geometry to one Ba and three Sr atoms. In the fourth Pb site, Pb is bonded in a distorted square co-planar geometry to one Ba and three Sr atoms. In the fifth Pb site, Pb is bonded in a 4-coordinate geometry to three Ba and one Sr atom. In the sixth Pb site, Pb is bonded in a 4-coordinate geometry to two equivalent Ba and two Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Y2Fe2O11 by Materials Project

Ba4Y2Fe2O11 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.20 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 2.75–3.19 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with two equivalent FeO5 square pyramids, and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Y–O bond distances ranging from 2.19–2.34 Å. In the second Y site, Y is bonded to six O atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with two equivalent FeO5 square pyramids, and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Y–O bond distances ranging from 2.19–2.42 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to five O atoms to form distorted FeO5 square pyramids that share corners with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Fe–O bond distances ranging from 1.88–2.02 Å. In the second Fe site, Fe is bonded to four O atoms to form distorted FeO4 tetrahedra that share corners with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 4–37°. There is two shorter (1.83 Å) and two longer (1.84 Å) Fe–O bond length. There are nine inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to four Ba, one Y, and one Fe atom. In the second O site, O is bonded in a 4-coordinate geometry to four equivalent Ba and two equivalent Y atoms. In the third O site, O is bonded in a distorted single-bond geometry to four equivalent Ba and one Fe atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four equivalent Ba and two equivalent Y atoms. In the fifth O site, O is bonded in a distorted linear geometry to four Ba, one Y, and one Fe atom. In the sixth O site, O is bonded in a 2-coordinate geometry to three equivalent Ba, one Y, and one Fe atom. In the seventh O site, O is bonded in a distorted linear geometry to four Ba, one Y, and one Fe atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent Ba, one Y, and one Fe atom. In the ninth O site, O is bonded in a distorted octahedral geometry to four Ba, one Y, and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Nb2O11 by Materials Project

Ba5Nb2O9(O2) crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra and faces with six equivalent NbO6 octahedra. There are a spread of Ba–O bond distances ranging from 3.03–3.12 Å. In the second 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 2.59–3.28 Å. In the third 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 2.68–3.10 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and a faceface with one NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.92–2.16 Å. There are six inequivalent O sites. In the first O site, O is bonded to four Ba and two equivalent Nb atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 8–60°. In the second O site, O is bonded to four Ba and two equivalent Nb atoms to form a mixture of distorted face and corner-sharing OBa4Nb2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the third O site, O is bonded in a 6-coordinate geometry to five Ba and one O atom. The O–O bond length is 1.52 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to five Ba and one Nb atom. In the fifth O site, O is bonded in a 6-coordinate geometry to five Ba and one Nb atom. In the sixth O site, O is bonded in a 1-coordinate geometry to five Ba and one Nb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Fe2P4(O6F5)2 by Materials Project

Ba3Fe2P4(O6F5)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Ba3Fe2P4(O6F5)2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to eight O and two equivalent F atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.14 Å. Both Ba–F bond lengths are 3.34 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to two O and three F atoms. There are one shorter (2.49 Å) and one longer (2.72 Å) Ba–O bond lengths. There are a spread of Ba–F bond distances ranging from 2.60–2.89 Å. Fe is bonded to four O and two F atoms to form distorted FeO4F2 octahedra that share corners with four PO3F tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.26 Å. There is one shorter (1.91 Å) and one longer (1.97 Å) Fe–F bond length. There are two inequivalent P sites. In the first P site, P is bonded to two O and two F atoms to form PO2F2 tetrahedra that share corners with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–56°. There is one shorter (1.49 Å) and one longer (1.50 Å) P–O bond length. There is one shorter (1.58 Å) and one longer (1.59 Å) P–F bond length. In the second P site, P is bonded to three O and one F atom to form PO3F tetrahedra that share corners with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There is one shorter (1.49 Å) and two longer (1.55 Å) P–O bond length. The P–F bond length is 1.59 Å. There are six inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two equivalent Ba and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ba, one Fe, and one P atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Ba, one Fe, and one P atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Ba atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Fe and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Fe and one P atom. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one P atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Ba and one Fe atom. In the third F site, F is bonded in a 1-coordinate geometry to two equivalent Ba and one Fe atom. In the fourth F site, F is bonded in a single-bond geometry to one P atom. In the fifth F site, F is bonded in a single-bond geometry to one Ba and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Bi2O by Materials Project

Ba4Bi2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted linear geometry to four Bi and two equivalent O atoms. There are two shorter (3.73 Å) and two longer (3.76 Å) Ba–Bi bond lengths. Both Ba–O bond lengths are 2.70 Å. In the second Ba site, Ba is bonded in a distorted single-bond geometry to five Bi and one O atom. There are one shorter (3.75 Å) and four longer (3.83 Å) Ba–Bi bond lengths. The Ba–O bond length is 2.79 Å. In the third Ba site, Ba is bonded to five Bi atoms to form a mixture of distorted corner and edge-sharing BaBi5 square pyramids. There are one shorter (3.50 Å) and four longer (3.87 Å) Ba–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 9-coordinate geometry to nine Ba atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to nine Ba atoms. O is bonded to five Ba atoms to form corner-sharing OBa5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLi4 by Materials Project

BaLi4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded to twelve Li atoms to form face-sharing LiLi12 cuboctahedra. There are a spread of Li–Li bond distances ranging from 2.87–3.13 Å. In the second Li site, Li is bonded in a 10-coordinate geometry to four Li and six Ba atoms. There are a spread of Li–Li bond distances ranging from 2.89–3.20 Å. There are a spread of Li–Ba bond distances ranging from 3.91–3.94 Å. In the third Li site, Li is bonded in a 12-coordinate geometry to ten Li and two Ba atoms. There are a spread of Li–Li bond distances ranging from 3.02–3.24 Å. There are one shorter (3.82 Å) and one longer (3.83 Å) Li–Ba bond lengths. In the fourth Li site, Li is bonded in a 12-coordinate geometry to ten Li and two equivalent Ba atoms. There are two shorter (3.02 Å) and four longer (3.12 Å) Li–Li bond lengths. Both Li–Ba bond lengths are 3.83 Å. In the fifth Li site, Li is bonded in a 12-coordinate geometry to eight Li and four Ba atoms. There are a spread of Li–Li bond distances ranging from 3.20–3.29 Å. There are a spread of Li–Ba bond distances ranging from 3.80–4.04 Å. In the sixth Li site, Li is bonded in a 12-coordinate geometry to eight Li and four equivalent Ba atoms. The Li–Li bond length is 3.20 Å. There are two shorter (3.80 Å) and two longer (4.04 Å) Li–Ba bond lengths. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 10-coordinate geometry to fourteen Li atoms. In the second Ba site, Ba is bonded in a 8-coordinate geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba10Al3Ge7 by Materials Project

Ba10Al3Ge7 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and five Ge atoms. Both Ba–Al bond lengths are 3.58 Å. There are a spread of Ba–Ge bond distances ranging from 3.42–3.90 Å. In the second Ba site, Ba is bonded to six equivalent Ge atoms to form distorted edge-sharing BaGe6 octahedra. All Ba–Ge bond lengths are 3.61 Å. In the third Ba site, Ba is bonded in a 9-coordinate geometry to three equivalent Al and six equivalent Ge atoms. All Ba–Al bond lengths are 3.65 Å. All Ba–Ge bond lengths are 3.76 Å. Al is bonded in a distorted trigonal planar geometry to six Ba and three Ge atoms. There are two shorter (2.53 Å) and one longer (2.66 Å) Al–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to eight Ba and one Al atom. In the second Ge site, Ge is bonded in a distorted trigonal planar geometry to six equivalent Ba and three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9Nb2CN10O by Materials Project

Ba9Nb2CN10O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Ba–N bond distances ranging from 2.87–3.29 Å. The Ba–O bond length is 2.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.19 Å. In the third Ba2+ site, Ba2+ is bonded to five N3- and one O2- atom to form distorted BaN5O octahedra that share a cornercorner with one BaN5O octahedra, a cornercorner with one BaN4O square pyramid, a cornercorner with one NbN4 tetrahedra, a cornercorner with one BaN4O trigonal bipyramid, edges with three BaN5O octahedra, an edgeedge with one BaN4O square pyramid, an edgeedge with one NbN4 tetrahedra, and edges with two BaN5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ba–N bond distances ranging from 2.64–3.09 Å. The Ba–O bond length is 2.65 Å. In the fourth Ba2+ site, Ba2+ is bonded to five N3- and one O2- atom to form BaN5O octahedra that share corners with two equivalent BaN5O octahedra, a cornercorner with one NbN4 tetrahedra, edges with two equivalent BaN5O octahedra, edges with two equivalent BaN4O square pyramids, an edgeedge with one NbN4 tetrahedra, and edges with two BaN5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Ba–N bond distances ranging from 2.87–2.95 Å. The Ba–O bond length is 2.90 Å. In the fifth Ba2+ site, Ba2+ is bonded to five N3- and one O2- atom to form distorted BaN5O octahedra that share corners with three BaN5O octahedra, a cornercorner with one BaN4O square pyramid, a cornercorner with one NbN4 tetrahedra, a cornercorner with one BaN4O trigonal bipyramid, edges with two BaN5O octahedra, an edgeedge with one BaN4O square pyramid, edges with two NbN4 tetrahedra, and edges with two equivalent BaN5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 11–34°. There are a spread of Ba–N bond distances ranging from 2.81–3.13 Å. The Ba–O bond length is 2.95 Å. In the sixth Ba2+ site, Ba2+ is bonded to five N3- atoms to form BaN5 trigonal bipyramids that share corners with three equivalent BaN4O square pyramids, corners with four NbN4 tetrahedra, and edges with four BaN5O octahedra. There are a spread of Ba–N bond distances ranging from 2.72–3.01 Å. In the seventh Ba2+ site, Ba2+ is bonded to four N3- and one O2- atom to form distorted BaN4O square pyramids that share corners with two BaN5O octahedra, corners with two NbN4 tetrahedra, corners with four BaN5 trigonal bipyramids, edges with four BaN5O octahedra, an edgeedge with one BaN4O square pyramid, and an edgeedge with one NbN4 tetrahedra. The corner-sharing octahedra tilt angles range from 78–83°. There are a spread of Ba–N bond distances ranging from 2.69–3.17 Å. The Ba–O bond length is 2.69 Å. In the eighth Ba2+ site, Ba2+ is bonded to four N3- and one O2- atom to form distorted BaN4O trigonal bipyramids that share corners with two BaN5O octahedra, a cornercorner with one BaN4O square pyramid, corners with four NbN4 tetrahedra, edges with two BaN5O octahedra, and an edgeedge with one BaN4O trigonal bipyramid. The corner-sharing octahedra tilt angles range from 15–98°. There are a spread of Ba–N bond distances ranging from 2.67–3.07 Å. The Ba–O bond length is 2.95 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Ba–N bond distances ranging from 2.68–3.42 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share a cornercorner with one BaN4O square pyramid, corners with four BaN4O trigonal bipyramids, and edges with three BaN5O octahedra. There are a spread of Nb–N bond distances ranging from 1.95–2.00 Å. In the second Nb5+ site, Nb5+ is bonded to four N3- atoms to form NbN4 tetrahedra that share corners with three BaN5O octahedra, a cornercorner with one BaN4O square pyramid, corners with four BaN5 trigonal bipyramids, an edgeedge with one BaN5O octahedra, and an edgeedge with one BaN4O square pyramid. The corner-sharing octahedra tilt angles range from 57–84°. There are a spread of Nb–N bond distances ranging from 1.97–2.04 Å. C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are ten inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four Ba2+ and one Nb5+ atom. In the third N3- site, N3- is bonded to five Ba2+ and one Nb5+ atom to form distorted NBa5Nb octahedra that share edges with two equivalent OBa6 octahedra and edges with three NBa5Nb octahedra. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to four Ba2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to three Ba2+ and one C4+ atom. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to four Ba2+ and one Nb5+ atom. In the seventh N3- site, N3- is bonded to five Ba2+ and one Nb5+ atom to form distorted NBa5Nb octahedra that share corners with two equivalent OBa6 octahedra, an edgeedge with one OBa6 octahedra, and edges with four NBa5Nb octahedra. The corner-sharing octahedra tilt angles range from 19–24°. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five Ba2+ and one Nb5+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Ba2+ and one Nb5+ atom. O2- is bonded to six Ba2+ atoms to form OBa6 octahedra that share corners with two equivalent NBa5Nb octahedra and edges with three NBa5Nb octahedra. The corner-sharing octahedra tilt angles range from 19–24°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4(Sn3Bi)3 by Materials Project

Ba4(Sn3Bi)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to nine Sn and three equivalent Bi atoms to form a mixture of distorted face and corner-sharing BaSn9Bi3 cuboctahedra. There are three shorter (3.63 Å) and six longer (3.70 Å) Ba–Sn bond lengths. All Ba–Bi bond lengths are 3.73 Å. In the second Ba site, Ba is bonded to six equivalent Sn and six equivalent Bi atoms to form BaSn6Bi6 cuboctahedra that share corners with six equivalent BaSn6Bi6 cuboctahedra and faces with eight BaSn9Bi3 cuboctahedra. All Ba–Sn bond lengths are 3.77 Å. All Ba–Bi bond lengths are 3.68 Å. In the third Ba site, Ba is bonded to twelve Sn atoms to form distorted BaSn12 cuboctahedra that share corners with six equivalent BaSn12 cuboctahedra and faces with eight BaSn9Bi3 cuboctahedra. There are six shorter (3.69 Å) and six longer (3.77 Å) Ba–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two equivalent Bi atoms. There are two shorter (3.10 Å) and two longer (3.37 Å) Sn–Sn bond lengths. Both Sn–Bi bond lengths are 3.47 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and six Sn atoms. Both Sn–Sn bond lengths are 3.05 Å. Bi is bonded in a 4-coordinate geometry to four Ba and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2(CaAl3)3 by Materials Project

Ba2(CaAl3)3 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 6-coordinate geometry to three equivalent Ca and nine Al atoms. All Ba–Ca bond lengths are 3.83 Å. There are a spread of Ba–Al bond distances ranging from 3.70–3.96 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to one Ca and ten Al atoms. The Ba–Ca bond length is 3.60 Å. There are a spread of Ba–Al bond distances ranging from 3.36–3.49 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four Ca and twelve Al atoms. There are one shorter (3.46 Å) and three longer (3.55 Å) Ca–Ca bond lengths. There are a spread of Ca–Al bond distances ranging from 3.26–3.40 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to one Ba, three equivalent Ca, and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.27–3.41 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to three equivalent Ba, one Ca, and ten Al atoms. There are a spread of Ca–Al bond distances ranging from 3.37–3.53 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to six Ba, one Ca, and three equivalent Al atoms. All Al–Al bond lengths are 2.72 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to four Ba, three equivalent Ca, and three equivalent Al atoms. All Al–Al bond lengths are 2.69 Å. In the third Al site, Al is bonded to one Ba, five Ca, and six Al atoms to form a mixture of distorted edge, corner, and face-sharing AlBaCa5Al6 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.81–3.00 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to two equivalent Ba, three Ca, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–2.99 Å. In the fifth Al site, Al is bonded to six Ca and six Al atoms to form AlCa6Al6 cuboctahedra that share corners with six equivalent AlBaCa5Al6 cuboctahedra, edges with six equivalent AlCa6Al6 cuboctahedra, and faces with nine equivalent AlBaCa5Al6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr3Np2 by Materials Project

Ba3Sr3Np2 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Np atoms. All Ba–Sr bond lengths are 3.97 Å. All Ba–Np bond lengths are 3.97 Å. In the second Ba site, Ba is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Np atoms. All Ba–Sr bond lengths are 3.97 Å. All Ba–Np bond lengths are 3.97 Å. In the third Ba site, Ba is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Np atoms. All Ba–Sr bond lengths are 3.96 Å. All Ba–Np bond lengths are 3.96 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a distorted body-centered cubic geometry to six Ba and two equivalent Sr atoms. Both Sr–Sr bond lengths are 3.96 Å. In the second Sr site, Sr is bonded to four equivalent Sr and four equivalent Np atoms to form distorted edge-sharing SrSr4Np4 tetrahedra. All Sr–Np bond lengths are 3.96 Å. Np is bonded in a body-centered cubic geometry to six Ba and two equivalent Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSiO4 by Materials Project

BaSiO4 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 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.00 Å. In the second 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 2.70–3.16 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ba and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the third O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one Si atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Cu17AgP6 by Materials Project

Ba3AgCu17P6 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 8-coordinate geometry to eight Cu and eight P atoms. There are four shorter (3.43 Å) and four longer (3.54 Å) Ba–Cu bond lengths. There are four shorter (3.41 Å) and four longer (3.42 Å) Ba–P bond lengths. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Cu and eight P atoms. There are two shorter (3.44 Å) and six longer (3.54 Å) Ba–Cu bond lengths. There are a spread of Ba–P bond distances ranging from 3.40–3.43 Å. Ag is bonded to twelve Cu atoms to form distorted corner-sharing AgCu12 cuboctahedra. There are a spread of Ag–Cu bond distances ranging from 2.65–2.94 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two Ba, four Cu, and two P atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.54 Å. There are one shorter (2.31 Å) and one longer (2.32 Å) Cu–P bond lengths. In the second Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two Ba, one Ag, three Cu, and two P atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.60 Å. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–P bond lengths. In the third Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one Ag, three Cu, and two P atoms. There are one shorter (2.51 Å) and two longer (2.59 Å) Cu–Cu bond lengths. Both Cu–P bond lengths are 2.30 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to one Ag, eleven Cu, and two P atoms. There are one shorter (2.87 Å) and two longer (2.89 Å) Cu–Cu bond lengths. Both Cu–P bond lengths are 2.58 Å. In the fifth Cu site, Cu is bonded in a 2-coordinate geometry to two equivalent Ag, ten Cu, and two equivalent P atoms. Both Cu–Cu bond lengths are 2.92 Å. Both Cu–P bond lengths are 2.58 Å. In the sixth Cu site, Cu is bonded in a distorted body-centered cubic geometry to twelve Cu atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Ba and five Cu atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Ba and five Cu atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Ba and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaGeO4 by Materials Project

BaGeO4 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 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.05 Å. In the second 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 2.74–3.06 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.78 Å) and one longer (1.80 Å) Ge–O bond length. In the second Ge site, Ge is bonded in a tetrahedral geometry to four O atoms. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Ba and one Ge atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ba and one Ge atom. In the third O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Ba and one Ge atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Ba and one Ge atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ba and one Ge atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two Ba and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5(Sn3Bi2)3 by Materials Project

Ba5(Sn3Bi2)3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to three equivalent Sn and nine equivalent Bi atoms to form BaSn3Bi9 cuboctahedra that share corners with nine BaSn3Bi9 cuboctahedra and faces with seven BaSn12 cuboctahedra. All Ba–Sn bond lengths are 3.62 Å. There are three shorter (3.72 Å) and six longer (3.73 Å) Ba–Bi bond lengths. In the second Ba site, Ba is bonded to nine Sn and three equivalent Bi atoms to form distorted BaSn9Bi3 cuboctahedra that share corners with nine BaSn3Bi9 cuboctahedra and faces with seven BaSn12 cuboctahedra. There are three shorter (3.60 Å) and six longer (3.75 Å) Ba–Sn bond lengths. All Ba–Bi bond lengths are 3.69 Å. In the third Ba site, Ba is bonded to twelve Sn atoms to form distorted BaSn12 cuboctahedra that share corners with six equivalent BaSn12 cuboctahedra and faces with eight BaSn3Bi9 cuboctahedra. There are six shorter (3.74 Å) and six longer (3.76 Å) Ba–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ba and six Sn atoms. There are two shorter (3.08 Å) and four longer (3.32 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ba, four Sn, and two equivalent Bi atoms. Both Sn–Sn bond lengths are 3.10 Å. Both Sn–Bi bond lengths are 3.42 Å. Bi is bonded in a 4-coordinate geometry to four Ba and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba12Br3Cl2F19 by Materials Project

Ba12Br3Cl2F19 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Cl1- and seven F1- atoms. Both Ba–Cl bond lengths are 3.48 Å. There are a spread of Ba–F bond distances ranging from 2.69–2.78 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.50 Å. There are a spread of Ba–F bond distances ranging from 2.66–2.79 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to four equivalent Cl1- and five F1- atoms. All Ba–Cl bond lengths are 3.44 Å. There are a spread of Ba–F bond distances ranging from 2.55–2.75 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to two equivalent Br1-, two equivalent Cl1-, and five F1- atoms. Both Ba–Br bond lengths are 3.47 Å. Both Ba–Cl bond lengths are 3.43 Å. There are a spread of Ba–F bond distances ranging from 2.56–2.77 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.42 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.10 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.42 Å. There are a spread of Ba–F bond distances ranging from 2.62–3.10 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to two equivalent Br1- and seven F1- atoms. Both Ba–Br bond lengths are 3.42 Å. There are a spread of Ba–F bond distances ranging from 2.61–3.10 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 12-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of Br–F bond distances ranging from 3.49–3.53 Å. In the second Br1- site, Br1- is bonded in a 12-coordinate geometry to six Ba2+ and nine F1- atoms. There are a spread of Br–F bond distances ranging from 3.55–3.62 Å. Cl1- is bonded in a 6-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of Cl–F bond distances ranging from 3.48–3.53 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded to four Ba2+, one Br1-, and two equivalent Cl1- atoms to form FBa4BrCl2 tetrahedra that share corners with eleven FBa4Br3 tetrahedra, edges with four FBa4BrCl2 tetrahedra, and faces with five FBa4BrCl2 tetrahedra. In the second F1- site, F1- is bonded to four Ba2+, one Br1-, and two equivalent Cl1- atoms to form FBa4BrCl2 tetrahedra that share corners with eleven FBa4BrCl2 tetrahedra, edges with four FBa4BrCl2 tetrahedra, and faces with five FBa4Br2 tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ and three Br1- atoms to form distorted FBa4Br3 tetrahedra that share corners with eleven FBa4BrCl2 tetrahedra, edges with four FBa4Br3 tetrahedra, and faces with five FBa4Br2 tetrahedra. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the sixth F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+, two equivalent Br1-, and four equivalent Cl1- atoms. In the seventh F1- site, F1- is bonded to four Ba2+, one Br1-, and one Cl1- atom to form a mixture of face and corner-sharing FBa4BrCl tetrahedra. In the eighth F1- site, F1- is bonded to four Ba2+ and two equivalent Cl1- atoms to form a mixture of face and corner-sharing FBa4Cl2 tetrahedra. In the ninth F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form FBa4Br2 tetrahedra that share corners with twelve FBa4BrCl2 tetrahedra, edges with five FBa4Br3 tetrahedra, and faces with four FBa4Br2 tetrahedra. In the tenth F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form FBa4Br2 tetrahedra that share corners with twelve FBa4BrCl2 tetrahedra, edges with five FBa4BrCl2 tetrahedra, and faces with four FBa4Br2 tetrahedra. In the eleventh F1- site, F1- is bonded to four Ba2+ and two equivalent Br1- atoms to form FBa4Br2 tetrahedra that share corners with twelve FBa4BrCl2 tetrahedra, edges with five FBa4BrCl2 tetrahedra, and faces with four FBa4Br2 tetrahedra.

36 MATERIALS SCIENCE↗