cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205504
title: Materials Data on Nd(SiAg)2 by Materials Project

description: Nd(AgSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded to eight equivalent Si4- atoms to form NdSi8 hexagonal bipyramids that share corners with sixteen equivalent AgSi4 tetrahedra, edges with four equivalent NdSi8 hexagonal bipyramids, edges with eight equivalent AgSi4 tetrahedra, and faces with four equivalent NdSi8 hexagonal bipyramids. All Nd–Si bond lengths are 3.22 Å. Ag+2.50+ is bonded to four equivalent Si4- atoms to form AgSi4 tetrahedra that share corners with eight equivalent NdSi8 hexagonal bipyramids, corners with four equivalent AgSi4 tetrahedra, edges with four equivalent NdSi8 hexagonal bipyramids, and edges with four equivalent AgSi4 tetrahedra. All Ag–Si bond lengths are 2.61 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Nd3+, four equivalent Ag+2.50+, and one Si4- atom. The Si–Si bond length is 2.33 Å.
DOI: 10.17188/1205505
title: Materials Data on Zr3Fe by Materials Project

description: Zr3Fe crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of four Zr3Fe ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Fe atoms. Both Zr–Fe bond lengths are 2.60 Å. In the second Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Fe atoms. Both Zr–Fe bond lengths are 2.65 Å. Fe is bonded in a 6-coordinate geometry to six Zr atoms.
DOI: 10.17188/1205506
title: Materials Data on Zr5GaSn3 by Materials Project

description: Zr5GaSn3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Ga and five equivalent Sn atoms to form a mixture of distorted edge, face, and corner-sharing ZrGa2Sn5 pentagonal bipyramids. Both Zr–Ga bond lengths are 2.76 Å. There are a spread of Zr–Sn bond distances ranging from 3.00–3.13 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to two equivalent Zr and six equivalent Sn atoms. Both Zr–Zr bond lengths are 2.95 Å. All Zr–Sn bond lengths are 3.09 Å. Ga is bonded to six equivalent Zr atoms to form face-sharing GaZr6 octahedra. Sn is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1205507
title: Materials Data on LiIn2Ir by Materials Project

description: LiIrIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li is bonded in a distorted body-centered cubic geometry to six equivalent Ir and eight equivalent In atoms. All Li–Ir bond lengths are 3.27 Å. All Li–In bond lengths are 2.83 Å. Ir is bonded in a distorted body-centered cubic geometry to six equivalent Li and eight equivalent In atoms. All Ir–In bond lengths are 2.83 Å. In is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Ir atoms.
DOI: 10.17188/1205508
title: Materials Data on Ca(BeGe)2 by Materials Project

description: CaBe2Ge2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight Be and eight Ge atoms. There are four shorter (3.08 Å) and four longer (3.16 Å) Ca–Be bond lengths. There are four shorter (3.06 Å) and four longer (3.22 Å) Ca–Ge bond lengths. There are two inequivalent Be sites. In the first Be site, Be is bonded in a 9-coordinate geometry to four equivalent Ca and five Ge atoms. There are one shorter (2.30 Å) and four longer (2.42 Å) Be–Ge bond lengths. In the second Be site, Be is bonded to four equivalent Ca and four equivalent Ge atoms to form distorted BeCa4Ge4 tetrahedra that share corners with twelve equivalent GeCa4Be4 tetrahedra, edges with two equivalent GeCa4Be4 tetrahedra, edges with four equivalent BeCa4Ge4 tetrahedra, and faces with four equivalent BeCa4Ge4 tetrahedra. All Be–Ge bond lengths are 2.40 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Ca and four equivalent Be atoms to form distorted GeCa4Be4 tetrahedra that share corners with twelve equivalent BeCa4Ge4 tetrahedra, edges with two equivalent BeCa4Ge4 tetrahedra, edges with four equivalent GeCa4Be4 tetrahedra, and faces with four equivalent GeCa4Be4 tetrahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Ca and five Be atoms.
DOI: 10.17188/1205509
title: Materials Data on K2MgF4 by Materials Project

description: K2MgF4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.67–2.85 Å. Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.02 Å) and two longer (2.03 Å) Mg–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded to five equivalent K1+ and one Mg2+ atom to form a mixture of distorted corner and edge-sharing FK5Mg octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second F1- site, F1- is bonded in a distorted linear geometry to four equivalent K1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1205510
title: Materials Data on Sr4Ti3O10 by Materials Project

description: Sr4Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with eight equivalent SrO12 cuboctahedra, faces with five equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.77–2.81 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.80 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.97 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to five equivalent Sr2+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OSr5Ti octahedra. The corner-sharing octahedral tilt angles are 8°. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Ti4+ atoms.
DOI: 10.17188/1205511
title: Materials Data on Ti3P by Materials Project

description: Ti3P crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to two equivalent P atoms. There are one shorter (2.52 Å) and one longer (2.56 Å) Ti–P bond lengths. In the second Ti site, Ti is bonded in a distorted see-saw-like geometry to four equivalent P atoms. There are a spread of Ti–P bond distances ranging from 2.55–2.61 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent P atoms. There are a spread of Ti–P bond distances ranging from 2.48–2.63 Å. P is bonded in a 9-coordinate geometry to nine Ti atoms.
DOI: 10.17188/1205512
title: Materials Data on AgPdF6 by Materials Project

description: PdAgF6 is Upper Bainite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Pd4+ is bonded to six F1- atoms to form PdF6 octahedra that share corners with six AgF6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Pd–F bond distances ranging from 1.93–1.98 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Ag–F bond distances ranging from 2.13–2.43 Å. In the second Ag2+ site, Ag2+ is bonded to six F1- atoms to form AgF6 octahedra that share corners with six equivalent PdF6 octahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of Ag–F bond distances ranging from 2.15–2.45 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Ag2+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Pd4+ and one Ag2+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Pd4+ and one Ag2+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Ag2+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Pd4+ and one Ag2+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Pd4+ and one Ag2+ atom.
DOI: 10.17188/1205513
title: Materials Data on BaCd11 by Materials Project

description: BaCd11 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eighteen Cd atoms. There are a spread of Ba–Cd bond distances ranging from 3.76–3.95 Å. There are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a 10-coordinate geometry to ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.01–3.22 Å. In the second Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Ba and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.96–3.46 Å. In the third Cd site, Cd is bonded in a 2-coordinate geometry to two equivalent Ba and twelve Cd atoms.
DOI: 10.17188/1205514
title: Materials Data on Cu8O by Materials Project

description: Cu8O crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to eleven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.50–2.72 Å. In the second Cu site, Cu is bonded in a single-bond geometry to two equivalent Cu and one O atom. The Cu–O bond length is 1.93 Å. In the third Cu site, Cu is bonded in a single-bond geometry to four equivalent Cu and one O atom. The Cu–O bond length is 2.05 Å. In the fourth Cu site, Cu is bonded in a single-bond geometry to four equivalent Cu and one O atom. The Cu–O bond length is 2.06 Å. O is bonded in an octahedral geometry to six Cu atoms.
DOI: 10.17188/1205515
title: Materials Data on Si3W5 by Materials Project

description: W5Si3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent W+2.40+ sites. In the first W+2.40+ site, W+2.40+ is bonded to six Si4- atoms to form distorted WSi6 pentagonal pyramids that share corners with fifteen equivalent WSi6 pentagonal pyramids, corners with four equivalent WSi4 tetrahedra, edges with three equivalent WSi6 pentagonal pyramids, edges with two equivalent WSi4 tetrahedra, and faces with seven equivalent WSi6 pentagonal pyramids. There are a spread of W–Si bond distances ranging from 2.54–2.85 Å. In the second W+2.40+ site, W+2.40+ is bonded to four equivalent Si4- atoms to form WSi4 tetrahedra that share corners with sixteen equivalent WSi6 pentagonal pyramids, edges with eight equivalent WSi6 pentagonal pyramids, and edges with two equivalent WSi4 tetrahedra. All W–Si bond lengths are 2.62 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to eight equivalent W+2.40+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.50 Å. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to ten W+2.40+ atoms.
DOI: 10.17188/1205516
title: Materials Data on AlSiTe3 by Materials Project

description: AlSiTe3 is Iron carbide-derived structured and crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two aluminum molecules and one SiTe3 cluster. In the SiTe3 cluster, Si4- is bonded in a tetrahedral geometry to one Si4- and three equivalent Te+0.33+ atoms. The Si–Si bond length is 2.30 Å. All Si–Te bond lengths are 2.54 Å. Te+0.33+ is bonded in a single-bond geometry to one Si4- atom.
DOI: 10.17188/1205517
title: Materials Data on ThMn12 by Materials Project

description: ThMn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twenty Mn atoms. There are a spread of Th–Mn bond distances ranging from 3.06–3.19 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Th and ten Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnTh2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.36–2.60 Å. In the second Mn site, Mn is bonded to two equivalent Th and ten Mn atoms to form a mixture of distorted corner, edge, and face-sharing MnTh2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.50–2.76 Å. In the third Mn site, Mn is bonded in a 1-coordinate geometry to one Th and thirteen Mn atoms. There are one shorter (2.22 Å) and four longer (2.83 Å) Mn–Mn bond lengths.
DOI: 10.17188/1205518
title: Materials Data on Th6Mn23 by Materials Project

description: Th6Mn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Th–Mn bond distances ranging from 2.93–3.12 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to three equivalent Th and nine Mn atoms to form distorted MnTh3Mn9 cuboctahedra that share corners with twelve MnTh3Mn9 cuboctahedra and faces with twelve MnTh4Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.39–2.68 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. All Mn–Mn bond lengths are 2.48 Å. In the third Mn site, Mn is bonded to four equivalent Th and eight Mn atoms to form a mixture of corner and face-sharing MnTh4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.69 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Th and ten Mn atoms. All Mn–Mn bond lengths are 2.86 Å.
DOI: 10.17188/1205519
title: Materials Data on Pr2Mo2C3 by Materials Project

description: Pr2Mo2C3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Pr–C bond distances ranging from 2.65–2.92 Å. In the second Pr3+ site, Pr3+ is bonded to five C4- atoms to form distorted PrC5 square pyramids that share corners with two equivalent PrC5 square pyramids, corners with seven MoC4 trigonal pyramids, an edgeedge with one PrC5 square pyramid, and edges with three MoC4 trigonal pyramids. There are a spread of Pr–C bond distances ranging from 2.59–2.83 Å. There are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to four C4- atoms to form MoC4 trigonal pyramids that share corners with five equivalent PrC5 square pyramids, corners with three equivalent MoC4 trigonal pyramids, an edgeedge with one PrC5 square pyramid, and edges with two MoC4 trigonal pyramids. There are a spread of Mo–C bond distances ranging from 2.01–2.11 Å. In the second Mo3+ site, Mo3+ is bonded to four C4- atoms to form MoC4 trigonal pyramids that share corners with two equivalent PrC5 square pyramids, corners with five MoC4 trigonal pyramids, edges with two equivalent PrC5 square pyramids, and an edgeedge with one MoC4 trigonal pyramid. There are a spread of Mo–C bond distances ranging from 2.06–2.16 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to four Pr3+ and two Mo3+ atoms to form CPr4Mo2 octahedra that share corners with eight CPr3Mo3 octahedra, an edgeedge with one CPr4Mo2 octahedra, and a faceface with one CPr3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 38–78°. In the second C4- site, C4- is bonded in a 6-coordinate geometry to three Pr3+ and three Mo3+ atoms. In the third C4- site, C4- is bonded to three Pr3+ and three Mo3+ atoms to form CPr3Mo3 octahedra that share corners with six equivalent CPr4Mo2 octahedra, edges with two equivalent CPr3Mo3 octahedra, and a faceface with one CPr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 38–63°.
DOI: 10.17188/1205521
title: Materials Data on PPdSe by Materials Project

description: PdPSe crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two PdPSe sheets oriented in the (0, 0, 1) direction. Pd4+ is bonded in a rectangular see-saw-like geometry to two equivalent P2- and two equivalent Se2- atoms. Both Pd–P bond lengths are 2.32 Å. There are one shorter (2.49 Å) and one longer (2.50 Å) Pd–Se bond lengths. P2- is bonded to two equivalent Pd4+, one P2-, and one Se2- atom to form corner-sharing PPPd2Se tetrahedra. The P–P bond length is 2.22 Å. The P–Se bond length is 2.31 Å. Se2- is bonded in a trigonal non-coplanar geometry to two equivalent Pd4+ and one P2- atom.
DOI: 10.17188/1205523
title: Materials Data on In2PO5 by Materials Project

description: In2PO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent In+2.50+ sites. In the first In+2.50+ site, In+2.50+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of In–O bond distances ranging from 2.21–2.55 Å. In the second In+2.50+ site, In+2.50+ is bonded to six O2- atoms to form InO6 octahedra that share corners with four equivalent PO4 tetrahedra and an edgeedge with one InO6 octahedra. There are a spread of In–O bond distances ranging from 2.15–2.23 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two In+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one In+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two In+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two In+2.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded to four In+2.50+ atoms to form edge-sharing OIn4 tetrahedra.
DOI: 10.17188/1205526
title: Materials Data on BaNaBi by Materials Project

description: NaBaBi crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Na is bonded to four Bi atoms to form a mixture of distorted edge and corner-sharing NaBi4 tetrahedra. There are two shorter (3.33 Å) and two longer (3.40 Å) Na–Bi bond lengths. Ba is bonded in a 5-coordinate geometry to five Bi atoms. There are one shorter (3.65 Å) and four longer (3.68 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 six equivalent Na and three equivalent Ba atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to three equivalent Na and six equivalent Ba atoms.
DOI: 10.17188/1205527
title: Materials Data on CuAsF7 by Materials Project

description: CuAsF7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra and corners with four equivalent AsF6 octahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are two shorter (1.87 Å) and four longer (2.18 Å) Cu–F bond lengths. As5+ is bonded to six F1- atoms to form AsF6 octahedra that share corners with four equivalent CuF6 octahedra. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.74 Å) and four longer (1.80 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Cu2+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one As5+ atom.
DOI: 10.17188/1205528
title: Materials Data on Ba3(SbO3)2 by Materials Project

description: Ba3(SbO3)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.90 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ba–O bond distances ranging from 2.59–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.60–3.36 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.87 Å. In the fifth Ba2+ site, Ba2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.64–2.71 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–1.99 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. All Sb–O bond lengths are 1.98 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.95 Å) and two longer (1.98 Å) Sb–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Ba2+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and one Sb3+ atom. In the fifth O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the sixth O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form distorted edge-sharing OBa3Sb tetrahedra. In the seventh O2- site, O2- is bonded to three Ba2+ and one Sb3+ atom to form a mixture of distorted edge and corner-sharing OBa3Sb tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Sb3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Ba2+ and one Sb3+ atom.