cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1298374
title: Materials Data on Ba2YBr7 by Materials Project

description: Ba2YBr7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share corners with two equivalent YBr6 pentagonal pyramids, edges with two equivalent BaBr7 pentagonal bipyramids, edges with two equivalent YBr6 pentagonal pyramids, and a faceface with one BaBr7 pentagonal bipyramid. There are a spread of Ba–Br bond distances ranging from 3.10–3.37 Å. In the second Ba2+ site, Ba2+ is bonded to seven Br1- atoms to form distorted BaBr7 pentagonal bipyramids that share corners with two equivalent YBr6 pentagonal pyramids, edges with two equivalent BaBr7 pentagonal bipyramids, edges with two equivalent YBr6 pentagonal pyramids, and a faceface with one BaBr7 pentagonal bipyramid. There are a spread of Ba–Br bond distances ranging from 3.07–3.38 Å. Y3+ is bonded to six Br1- atoms to form distorted YBr6 pentagonal pyramids that share corners with four BaBr7 pentagonal bipyramids and edges with four BaBr7 pentagonal bipyramids. There are a spread of Y–Br bond distances ranging from 2.80–2.88 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two Ba2+ atoms. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.
DOI: 10.17188/1298375
title: Materials Data on SrNb2O4 by Materials Project

description: SrNb2O4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.59 Å. There are two inequivalent Nb3+ sites. In the first Nb3+ site, Nb3+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 pentagonal pyramids. There are a spread of Nb–O bond distances ranging from 2.14–2.19 Å. In the second Nb3+ site, Nb3+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 pentagonal pyramids. There are a spread of Nb–O bond distances ranging from 2.13–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Sr2+ and three Nb3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Sr2+ and three Nb3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three Nb3+ atoms to form a mixture of face, edge, and corner-sharing OSr2Nb3 trigonal bipyramids.
DOI: 10.17188/1298376
title: Materials Data on Ba2B2O5 by Materials Project

description: Ba2B2O5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six O2- atoms to form distorted edge-sharing BaO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.63–2.80 Å. In the second 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 2.69–2.99 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.44 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one B3+ atom.
DOI: 10.17188/1298378
title: Materials Data on Sm(ClO4)3 by Materials Project

description: Sm(O4Cl)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Sm is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sm–O bond distances ranging from 2.42–2.52 Å. There are four inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Sm and one Cl atom. The O–Cl bond length is 1.48 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Sm and one Cl atom. The O–Cl bond length is 1.47 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.42 Å. In the fourth O site, O is bonded in a water-like geometry to one Sm and one Cl atom. The O–Cl bond length is 1.48 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1298379
title: Materials Data on Ba2YF7 by Materials Project

description: Ba2YF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.59–3.34 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.60–3.14 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–3.10 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–2.81 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.16–2.22 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Y–F bond distances ranging from 2.17–2.24 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded in a distorted single-bond geometry to three Ba2+ and one Y3+ atom. In the ninth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the tenth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the eleventh F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Ba2+ and one Y3+ atom. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to three Ba2+ and one Y3+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to three Ba2+ and one Y3+ atom.
DOI: 10.17188/1298380
title: Materials Data on YTmO3 by Materials Project

description: TmYO3 crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Tm3+ is bonded to five O2- atoms to form corner-sharing TmO5 trigonal bipyramids. There are a spread of Tm–O bond distances ranging from 2.15–2.19 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.67 Å. In the second Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form OY3Tm tetrahedra that share corners with ten OY3Tm tetrahedra, corners with two equivalent OYTm3 trigonal pyramids, edges with three equivalent OY3Tm tetrahedra, and edges with two equivalent OYTm3 trigonal pyramids. In the second O2- site, O2- is bonded to one Tm3+ and three Y3+ atoms to form distorted OY3Tm tetrahedra that share corners with ten OY3Tm tetrahedra, corners with four equivalent OYTm3 trigonal pyramids, edges with three equivalent OY3Tm tetrahedra, and an edgeedge with one OYTm3 trigonal pyramid. In the third O2- site, O2- is bonded to three equivalent Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share corners with six equivalent OY3Tm tetrahedra, corners with six OYTm3 trigonal pyramids, and edges with three equivalent OY3Tm tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Tm3+ and one Y3+ atom to form distorted OYTm3 trigonal pyramids that share corners with six equivalent OY3Tm tetrahedra, corners with six equivalent OYTm3 trigonal pyramids, and edges with three equivalent OY3Tm tetrahedra.
DOI: 10.17188/1298381
title: Materials Data on BaYF5 by Materials Project

description: BaYF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.70–3.27 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.02 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Ba–F bond distances ranging from 2.55–2.88 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.21–2.53 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.16–2.40 Å. In the third Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.21–2.41 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Ba2+ and two Y3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the seventh F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Y3+ atom. In the eighth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the ninth F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the tenth F1- site, F1- is bonded to two Ba2+ and two equivalent Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the eleventh F1- site, F1- is bonded to two Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra. In the twelfth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Y3+ atoms. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifteenth F1- site, F1- is bonded to two equivalent Ba2+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing FBa2Y2 tetrahedra.
DOI: 10.17188/1298383
title: Materials Data on ScInO3 by Materials Project

description: ScInO3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc3+ is bonded to five O2- atoms to form ScO5 trigonal bipyramids that share corners with six equivalent InO6 octahedra and corners with six equivalent ScO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are three shorter (2.00 Å) and two longer (2.14 Å) Sc–O bond lengths. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent ScO5 trigonal bipyramids and edges with six equivalent InO6 octahedra. All In–O bond lengths are 2.26 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Sc3+ atoms. In the second O2- site, O2- is bonded to one Sc3+ and three equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OScIn3 tetrahedra.
DOI: 10.17188/1298384
title: Materials Data on Li3(FeS2)2 by Materials Project

description: Li3Fe2S4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with six equivalent FeS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with four equivalent LiS4 trigonal pyramids, edges with two equivalent FeS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.45–3.01 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with six equivalent FeS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.46–2.64 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent LiS5 trigonal bipyramids, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent FeS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Fe–S bond distances ranging from 2.24–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to three Li1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe+2.50+ atoms.
DOI: 10.17188/1298385
title: Materials Data on Li2Fe2S3 by Materials Project

description: Li2Fe2S3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with five LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.47 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS4 tetrahedra, corners with five equivalent FeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.55 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.30–2.39 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.36 Å) and two longer (2.42 Å) Fe–S bond lengths. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.36 Å) and two longer (2.40 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe2+ atoms. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to three Li1+ and two Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three equivalent Fe2+ atoms.
DOI: 10.17188/1298386
title: Materials Data on K4I2O by Materials Project

description: K4OI2 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent I1- atoms. Both K–O bond lengths are 2.68 Å. All K–I bond lengths are 3.73 Å. In the second K1+ site, K1+ is bonded in a distorted single-bond geometry to one O2- and five equivalent I1- atoms. The K–O bond length is 2.60 Å. There are one shorter (3.64 Å) and four longer (3.79 Å) K–I bond lengths. O2- is bonded to six K1+ atoms to form corner-sharing OK6 octahedra. The corner-sharing octahedral tilt angles are 0°. I1- is bonded in a 9-coordinate geometry to nine K1+ atoms.
DOI: 10.17188/1298395
title: Materials Data on Ba2YF7 by Materials Project

description: Ba2YF7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to seven F1- atoms to form BaF7 pentagonal bipyramids that share corners with three equivalent YF6 octahedra, corners with two equivalent BaF7 pentagonal bipyramids, and an edgeedge with one YF6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of Ba–F bond distances ranging from 2.64–2.75 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–2.80 Å. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with three equivalent BaF7 pentagonal bipyramids and an edgeedge with one BaF7 pentagonal bipyramid. There are a spread of Y–F bond distances ranging from 2.17–2.21 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Y3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Ba2+ and one Y3+ atom. In the third F1- site, F1- is bonded in a trigonal planar geometry to three Ba2+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom.
DOI: 10.17188/1298396
title: Materials Data on SbBrO by Materials Project

description: SbOBr crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.34 Å. In the second Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to two O2- and two Br1- atoms. There are one shorter (2.01 Å) and one longer (2.06 Å) Sb–O bond lengths. There are one shorter (2.62 Å) and one longer (3.19 Å) Sb–Br bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 2-coordinate geometry to two O2- and two Br1- atoms. Both Sb–O bond lengths are 2.05 Å. There are one shorter (2.60 Å) and one longer (3.18 Å) Sb–Br bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Br1- site, Br1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two Sb3+ atoms.
DOI: 10.17188/1298397
title: Materials Data on Ba2YBr7 by Materials Project

description: Ba2YBr7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.24–3.99 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.95 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.21–3.95 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.75–2.83 Å. In the second Y3+ site, Y3+ is bonded in an octahedral geometry to six Br1- atoms. There are a spread of Y–Br bond distances ranging from 2.74–2.83 Å. There are fourteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to three Ba2+ and one Y3+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to three Ba2+ and one Y3+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ba2+ and one Y3+ atom. In the sixth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the seventh Br1- site, Br1- is bonded in a distorted single-bond geometry to three Ba2+ and one Y3+ atom. In the eighth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the ninth Br1- site, Br1- is bonded in a distorted trigonal planar geometry to three Ba2+ atoms. In the tenth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Ba2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two Ba2+ and one Y3+ atom. In the twelfth Br1- site, Br1- is bonded in a 2-coordinate geometry to three Ba2+ and one Y3+ atom. In the thirteenth Br1- site, Br1- is bonded in a 1-coordinate geometry to two Ba2+ and one Y3+ atom. In the fourteenth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two Ba2+ and one Y3+ atom.