cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748735
title: Materials Data on Mg3SbO4 by Materials Project

description: Mg3SbO4 is Caswellsilverite-like structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent SbO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.30 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six equivalent SbO6 octahedra and edges with twelve equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–O bond lengths are 2.30 Å. There are four inequivalent O sites. In the first O site, O is bonded to four equivalent Mg and two equivalent Sb atoms to form OMg4Sb2 octahedra that share corners with six equivalent OMg4Sb2 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.30 Å. In the second O site, O is bonded to six equivalent Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O site, O is bonded to four equivalent Mg and two equivalent Sb atoms to form a mixture of edge and corner-sharing OMg4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth O site, O is bonded to four equivalent Mg and two equivalent Sb atoms to form a mixture of edge and corner-sharing OMg4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1748736
title: Materials Data on Ba3UIn2O9 by Materials Project

description: Ba3UIn2O9 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent UO6 octahedra, and faces with six equivalent InO6 octahedra. There are six shorter (3.05 Å) and six longer (3.07 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, faces with three equivalent UO6 octahedra, and faces with five equivalent InO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.86–3.25 Å. U6+ is bonded to six equivalent O2- atoms to form UO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. All U–O bond lengths are 2.10 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent UO6 octahedra, corners with three equivalent InO6 octahedra, and faces with eight BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.14 Å) and three longer (2.24 Å) In–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one U6+, and one In3+ atom. In the second O2- site, O2- is bonded to four Ba2+ and two equivalent In3+ atoms to form a mixture of distorted corner and face-sharing OBa4In2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1748737
title: Materials Data on NaCoBP2H2O9 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1748738
title: Materials Data on NdY3(Co4B)4 by Materials Project

description: NdY3(Co4B)4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Nd–Co bond lengths are 2.91 Å. There are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Y–Co bond lengths are 2.91 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve Co and six equivalent B atoms. All Y–Co bond lengths are 2.91 Å. All Y–B bond lengths are 2.91 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.46 Å. Both Co–B bond lengths are 2.04 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Y, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.45 Å. Both Co–B bond lengths are 2.05 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Co atoms. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three equivalent Y and six equivalent Co atoms. B is bonded in a 6-coordinate geometry to three equivalent Y and six Co atoms.
DOI: 10.17188/1748739
title: Materials Data on Na5Nd11Ti10Mn6O48 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1748740
title: Materials Data on PrLuS3 by Materials Project

description: LuPrS3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Lu3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Lu–S bond distances ranging from 2.62–2.71 Å. Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.81–3.27 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Lu3+ and three equivalent Pr3+ atoms. In the second S2- site, S2- is bonded to two equivalent Lu3+ and two equivalent Pr3+ atoms to form distorted corner-sharing SPr2Lu2 tetrahedra.
DOI: 10.17188/1748741
title: Materials Data on Rb5Er(MoO4)4 by Materials Project

description: Rb5Er(MoO4)4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.91–3.00 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.38 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.56 Å. Er3+ is bonded to six O2- atoms to form ErO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.24 Å) and four longer (2.28 Å) Er–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent ErO6 octahedra. The corner-sharing octahedra tilt angles range from 41–46°. There is two shorter (1.77 Å) and two longer (1.83 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ErO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Mo–O bond distances ranging from 1.78–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Er3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Rb1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Rb1+, one Er3+, and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Er3+, and one Mo6+ atom.
DOI: 10.17188/1748742
title: Materials Data on Sm4(GeS4)3 by Materials Project

description: Sm4(GeS4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to nine S2- atoms. There are six shorter (2.86 Å) and three longer (3.37 Å) Sm–S bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Sm–S bond distances ranging from 2.83–3.04 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.22–2.27 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sm3+ and one Ge4+ atom. In the second S2- site, S2- is bonded to three Sm3+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SSm3Ge tetrahedra. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three Sm3+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Ge4+ atom.
DOI: 10.17188/1748743
title: Materials Data on Yb6Ti4Al43 by Materials Project

description: Yb6Ti4Al43 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Yb is bonded in a 6-coordinate geometry to one Yb, one Ti, and fifteen Al atoms. The Yb–Yb bond length is 3.45 Å. The Yb–Ti bond length is 3.56 Å. There are a spread of Yb–Al bond distances ranging from 3.12–3.53 Å. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 12-coordinate geometry to two equivalent Yb and ten Al atoms. There are a spread of Ti–Al bond distances ranging from 2.62–2.74 Å. In the second Ti site, Ti is bonded in a cuboctahedral geometry to twelve Al atoms. There are six shorter (2.70 Å) and six longer (2.86 Å) Ti–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Yb, one Ti, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.80–2.89 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ti and ten Al atoms. There are six shorter (2.85 Å) and four longer (2.94 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to one Yb, two Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.78–3.00 Å. In the fourth Al site, Al is bonded in a 12-coordinate geometry to four equivalent Yb and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.13 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ti, and nine Al atoms. There are a spread of Al–Al bond distances ranging from 2.77–3.07 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Yb, one Ti, and nine Al atoms. Both Al–Al bond lengths are 3.01 Å. In the seventh Al site, Al is bonded to three equivalent Yb and nine Al atoms to form a mixture of corner and face-sharing AlYb3Al9 cuboctahedra.
DOI: 10.17188/1748744
title: Materials Data on Tb2AlFeO6 by Materials Project

description: Tb2FeAlO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.28–2.62 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Fe–O bond distances ranging from 1.96–1.99 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Al–O bond distances ranging from 1.91–1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Tb3+, one Fe3+, and one Al3+ atom to form distorted corner-sharing OTb2AlFe tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb3+, one Fe3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Tb3+, one Fe3+, and one Al3+ atom.
DOI: 10.17188/1748745
title: Materials Data on MgCd by Materials Project

description: MgCd is Zincblende, Sphalerite structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to four equivalent Cd atoms to form corner-sharing MgCd4 tetrahedra. All Mg–Cd bond lengths are 2.88 Å. Cd is bonded to four equivalent Mg atoms to form corner-sharing CdMg4 tetrahedra.
DOI: 10.17188/1748746
title: Materials Data on FeOF by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1748747
title: Materials Data on Sr3Ce by Materials Project

description: Sr3Ce is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to eight equivalent Sr and four equivalent Ce atoms to form distorted SrSr8Ce4 cuboctahedra that share corners with four equivalent CeSr12 cuboctahedra, corners with fourteen equivalent SrSr8Ce4 cuboctahedra, edges with six equivalent CeSr12 cuboctahedra, edges with twelve equivalent SrSr8Ce4 cuboctahedra, faces with four equivalent CeSr12 cuboctahedra, and faces with sixteen equivalent SrSr8Ce4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 4.00–4.19 Å. There are two shorter (3.98 Å) and two longer (4.10 Å) Sr–Ce bond lengths. Ce is bonded to twelve equivalent Sr atoms to form CeSr12 cuboctahedra that share corners with six equivalent CeSr12 cuboctahedra, corners with twelve equivalent SrSr8Ce4 cuboctahedra, edges with eighteen equivalent SrSr8Ce4 cuboctahedra, faces with eight equivalent CeSr12 cuboctahedra, and faces with twelve equivalent SrSr8Ce4 cuboctahedra.
DOI: 10.17188/1748748
title: Materials Data on SbPbF7 by Materials Project

description: PbFSbF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pb2+ is bonded in a 1-coordinate geometry to nine F1- atoms. There are a spread of Pb–F bond distances ranging from 2.31–3.20 Å. Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.93 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one Sb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one Sb5+ atom. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Pb2+ and one Sb5+ atom. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Pb2+ and one Sb5+ atom.
DOI: 10.17188/1748749
title: Materials Data on GdSe2NO11 by Materials Project

description: Gd(SeO4)2NOO2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules; two nitroxyl molecules; and one Gd(SeO4)2 sheet oriented in the (0, 0, 1) direction. In the Gd(SeO4)2 sheet, Gd is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.46 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.69 Å. In the second Se site, Se is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Se–O bond distances ranging from 1.67–1.72 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Gd and one Se atom. In the second O site, O is bonded in a single-bond geometry to one Se atom. In the third O site, O is bonded in a single-bond geometry to one Gd atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Se atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Gd and one Se atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Gd and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Gd and one Se atom.
DOI: 10.17188/1748750
title: Materials Data on Ho(Mo3S4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1748751
title: Materials Data on LaSiNi4 by Materials Project

description: LaNi4Si is Frank-Kasper $\mu$ Phase-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to fourteen Ni and four equivalent Si atoms. There are a spread of La–Ni bond distances ranging from 2.86–3.16 Å. All La–Si bond lengths are 3.29 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent La, five Ni, and two equivalent Si atoms. There are four shorter (2.50 Å) and one longer (2.61 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.37 Å. In the second Ni site, Ni is bonded to four equivalent La, six Ni, and two equivalent Si atoms to form NiLa4Si2Ni6 cuboctahedra that share corners with four equivalent SiLa4Ni8 cuboctahedra, corners with twelve equivalent NiLa4Si2Ni6 cuboctahedra, edges with four equivalent SiLa4Ni8 cuboctahedra, edges with six equivalent NiLa4Si2Ni6 cuboctahedra, faces with four equivalent SiLa4Ni8 cuboctahedra, and faces with six equivalent NiLa4Si2Ni6 cuboctahedra. Both Ni–Ni bond lengths are 2.62 Å. Both Ni–Si bond lengths are 2.46 Å. Si is bonded to four equivalent La and eight Ni atoms to form distorted SiLa4Ni8 cuboctahedra that share corners with eight equivalent NiLa4Si2Ni6 cuboctahedra, corners with eight equivalent SiLa4Ni8 cuboctahedra, edges with two equivalent SiLa4Ni8 cuboctahedra, edges with eight equivalent NiLa4Si2Ni6 cuboctahedra, faces with two equivalent SiLa4Ni8 cuboctahedra, and faces with eight equivalent NiLa4Si2Ni6 cuboctahedra.
DOI: 10.6084/m9.figshare.13708694
title: Supplementary File 2 from Differences in developmental potential predict the contrasting patterns of dental diversification in characiform and cypriniform fishes

description: Supplementary Tables S1-S3
DOI: 10.6084/m9.figshare.13708694.v1
title: Supplementary File 2 from Differences in developmental potential predict the contrasting patterns of dental diversification in characiform and cypriniform fishes

description: Supplementary Tables S1-S3
DOI: 10.17188/1748752
title: Materials Data on V3OF11 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1748753
title: Materials Data on Ag3HSN3O2 by Materials Project

description: Ag3N3HSO2 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of two Ag3N3HSO2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a linear geometry to two N+0.33- atoms. Both Ag–N bond lengths are 2.13 Å. In the second Ag2+ site, Ag2+ is bonded in a linear geometry to two N+0.33- atoms. There are one shorter (2.02 Å) and one longer (2.16 Å) Ag–N bond lengths. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted tetrahedral geometry to three Ag2+ and one S2- atom. The N–S bond length is 1.62 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to two equivalent Ag2+, one H1+, and one S2- atom. The N–H bond length is 1.03 Å. The N–S bond length is 1.73 Å. In the third N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one Ag2+ atom. H1+ is bonded in a single-bond geometry to one N+0.33- atom. S2- is bonded in a tetrahedral geometry to two N+0.33- and two equivalent O2- atoms. Both S–O bond lengths are 1.45 Å. O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1748754
title: Materials Data on Ba7Al4Sb9 by Materials Project

description: Ba7Al4Sb9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb+2.89- atoms. There are a spread of Ba–Sb bond distances ranging from 3.51–3.94 Å. In the second Ba2+ site, Ba2+ is bonded to seven Sb+2.89- atoms to form distorted BaSb7 pentagonal bipyramids that share corners with five equivalent BaSb7 pentagonal bipyramids, corners with five AlSb4 tetrahedra, edges with three equivalent BaSb7 pentagonal bipyramids, edges with two equivalent AlSb4 tetrahedra, faces with two equivalent BaSb7 pentagonal bipyramids, and a faceface with one AlSb4 tetrahedra. There are a spread of Ba–Sb bond distances ranging from 3.50–3.82 Å. In the third Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb+2.89- atoms. There are one shorter (3.38 Å) and four longer (3.46 Å) Ba–Sb bond lengths. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four Sb+2.89- atoms to form AlSb4 tetrahedra that share corners with six equivalent BaSb7 pentagonal bipyramids, corners with three AlSb4 tetrahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. There are a spread of Al–Sb bond distances ranging from 2.66–2.75 Å. In the second Al3+ site, Al3+ is bonded to four Sb+2.89- atoms to form AlSb4 tetrahedra that share corners with four equivalent BaSb7 pentagonal bipyramids, corners with two equivalent AlSb4 tetrahedra, edges with four equivalent BaSb7 pentagonal bipyramids, and an edgeedge with one AlSb4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.75 Å) Al–Sb bond lengths. There are five inequivalent Sb+2.89- sites. In the first Sb+2.89- site, Sb+2.89- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Al3+ atoms. In the second Sb+2.89- site, Sb+2.89- is bonded in a 2-coordinate geometry to four equivalent Ba2+ and two equivalent Al3+ atoms. In the third Sb+2.89- site, Sb+2.89- is bonded in a 3-coordinate geometry to five Ba2+ and two equivalent Al3+ atoms. In the fourth Sb+2.89- site, Sb+2.89- is bonded in a 7-coordinate geometry to five Ba2+ and two Al3+ atoms. In the fifth Sb+2.89- site, Sb+2.89- is bonded in a 7-coordinate geometry to six Ba2+ and one Al3+ atom.