cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1691332
title: Materials Data on Al3Co by Materials Project

description: Al3Co crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.33–2.71 Å. In the second Co site, Co is bonded in a 7-coordinate geometry to ten Al atoms. There are a spread of Co–Al bond distances ranging from 2.36–2.92 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.39–2.84 Å. In the fourth Co site, Co is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Co–Al bond distances ranging from 2.36–2.75 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to three Co and one Al atom. The Al–Al bond length is 2.65 Å. In the second Al site, Al is bonded in a distorted bent 120 degrees geometry to three Co atoms. In the third Al site, Al is bonded in a distorted trigonal planar geometry to three Co atoms. In the fourth Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. Both Al–Al bond lengths are 2.68 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to three Co and two equivalent Al atoms. Both Al–Al bond lengths are 2.66 Å. In the sixth Al site, Al is bonded in a 3-coordinate geometry to four Co and six Al atoms. The Al–Al bond length is 2.70 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to four Co atoms. In the eighth Al site, Al is bonded in a 1-coordinate geometry to three Co atoms. In the ninth Al site, Al is bonded in a 1-coordinate geometry to three Co atoms. In the tenth Al site, Al is bonded in a 3-coordinate geometry to three Co and one Al atom. In the eleventh Al site, Al is bonded in a 3-coordinate geometry to three Co atoms. In the twelfth Al site, Al is bonded in a distorted linear geometry to two Co atoms.
DOI: 10.17188/1691333
title: Materials Data on Li2Cr3(CuO6)2 by Materials Project

description: Li2Cr3(CuO6)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.05 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There is two shorter (1.65 Å) and two longer (1.69 Å) Cr–O bond length. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 16–47°. There are a spread of Cr–O bond distances ranging from 1.63–1.71 Å. Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.94–2.47 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr6+, and one Cu2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr6+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cr6+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one Cu2+ atom.
DOI: 10.17188/1691334
title: Materials Data on KMoH8(NF3)2 by Materials Project

description: KMoF6(NH4)2 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonium molecules and one KMoF6 framework. In the KMoF6 framework, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent MoF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.57 Å. Mo3+ is bonded to six equivalent F1- atoms to form MoF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mo–F bond lengths are 2.09 Å. F1- is bonded in a linear geometry to one K1+ and one Mo3+ atom.
DOI: 10.17188/1691335
title: Materials Data on Lu3(P3Pd10)2 by Materials Project

description: Lu3(Pd10P3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded to sixteen Pd atoms to form distorted LuPd16 tetrahedra that share edges with six equivalent LuPd16 tetrahedra and faces with four equivalent LuPd12 cuboctahedra. There are four shorter (2.82 Å) and twelve longer (3.34 Å) Lu–Pd bond lengths. In the second Lu site, Lu is bonded to twelve equivalent Pd atoms to form distorted face-sharing LuPd12 cuboctahedra. All Lu–Pd bond lengths are 2.98 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to one Lu, six equivalent Pd, and three equivalent P atoms. All Pd–Pd bond lengths are 3.03 Å. All Pd–P bond lengths are 2.49 Å. In the second Pd site, Pd is bonded in a 6-coordinate geometry to three Lu, nine Pd, and two equivalent P atoms. There are one shorter (2.70 Å) and four longer (2.98 Å) Pd–Pd bond lengths. Both Pd–P bond lengths are 2.39 Å. P is bonded in a 9-coordinate geometry to eight Pd atoms.
DOI: 10.17188/1691336
title: Materials Data on Sb(Br3N)2 by Materials Project

description: N2SbBr6 crystallizes in the tetragonal I4_1/amd space group. The structure is zero-dimensional and consists of sixteen ammonia molecules and eight SbBr6 clusters. In each SbBr6 cluster, Sb5+ is bonded in an octahedral geometry to six Br atoms. There are two shorter (2.58 Å) and four longer (2.59 Å) Sb–Br bond lengths. There are two inequivalent Br sites. In the first Br site, Br is bonded in a single-bond geometry to one Sb5+ atom. In the second Br site, Br is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1691337
title: Materials Data on Eu3GaP3 by Materials Project

description: Eu3GaP3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 6-coordinate geometry to six P3- atoms. There are a spread of Eu–P bond distances ranging from 2.95–3.39 Å. In the second Eu2+ site, Eu2+ is bonded to six P3- atoms to form distorted EuP6 octahedra that share corners with five equivalent EuP6 octahedra, corners with four equivalent GaP4 tetrahedra, edges with eight equivalent EuP6 octahedra, and a faceface with one GaP4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Eu–P bond distances ranging from 2.99–3.32 Å. Ga3+ is bonded to four P3- atoms to form GaP4 tetrahedra that share corners with eight equivalent EuP6 octahedra, an edgeedge with one GaP4 tetrahedra, and faces with two equivalent EuP6 octahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are two shorter (2.43 Å) and two longer (2.46 Å) Ga–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 8-coordinate geometry to six Eu2+ and two equivalent Ga3+ atoms. In the second P3- site, P3- is bonded in a 7-coordinate geometry to six Eu2+ and one Ga3+ atom.
DOI: 10.17188/1691339
title: Materials Data on K2LiYF6 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: 10.17188/1691340
title: Materials Data on LaCuGe by Materials Project

description: LaCuGe is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. La is bonded to six equivalent Cu and six equivalent Ge atoms to form a mixture of edge and face-sharing LaCu6Ge6 cuboctahedra. All La–Cu bond lengths are 3.24 Å. All La–Ge bond lengths are 3.24 Å. Cu is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Ge atoms. All Cu–Ge bond lengths are 2.46 Å. Ge is bonded in a 3-coordinate geometry to six equivalent La and three equivalent Cu atoms.
DOI: 10.17188/1691341
title: Materials Data on Pr5CuBi3 by Materials Project

description: Pr5CuBi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All Pr–Bi bond lengths are 3.44 Å. In the second Pr site, Pr is bonded to two equivalent Cu and five equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing PrCu2Bi5 pentagonal bipyramids. Both Pr–Cu bond lengths are 3.00 Å. There are a spread of Pr–Bi bond distances ranging from 3.29–3.54 Å. Cu is bonded to six equivalent Pr atoms to form face-sharing CuPr6 octahedra. Bi is bonded in a 9-coordinate geometry to nine Pr atoms.
DOI: 10.17188/1691342
title: Materials Data on NbBr5N2 by Materials Project

description: (Nb2N)2(N2)3(Br)20 crystallizes in the tetragonal P4/mnc space group. The structure is zero-dimensional and consists of six ammonia molecules, twenty hydrobromic acid molecules, and two Nb2N clusters. In each Nb2N cluster, Nb5+ is bonded in a single-bond geometry to one N3- atom. The Nb–N bond length is 1.88 Å. N3- is bonded in a linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1691343
title: Materials Data on TiPOs by Materials Project

description: TiOsP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Ti4+ is bonded in a 11-coordinate geometry to six equivalent Os1- and five P3- atoms. There are two shorter (2.79 Å) and four longer (2.93 Å) Ti–Os bond lengths. There are one shorter (2.60 Å) and four longer (2.65 Å) Ti–P bond lengths. Os1- is bonded in a 12-coordinate geometry to six equivalent Ti4+, two equivalent Os1-, and four P3- atoms. Both Os–Os bond lengths are 2.74 Å. There are two shorter (2.38 Å) and two longer (2.44 Å) Os–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to six equivalent Ti4+ and three equivalent Os1- atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to three equivalent Ti4+ and six equivalent Os1- atoms.
DOI: 10.17188/1691344
title: Materials Data on KTb(N2O7)2 by Materials Project

description: KTb(N2O7)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.87–3.08 Å. Tb is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.94 Å. There are four inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.30 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one K, one Tb, and one N atom. In the second O site, O is bonded in a distorted T-shaped geometry to one K, one Tb, and one N atom. In the third O site, O is bonded in a single-bond geometry to one K and one N atom. In the fourth O site, O is bonded in a distorted L-shaped geometry to one Tb and one N atom. In the fifth O site, O is bonded in a water-like geometry to one Tb and one N atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Tb and one O atom. The O–O bond length is 1.24 Å. In the seventh O site, O is bonded in a distorted L-shaped geometry to one Tb and one N atom. In the eighth O site, O is bonded in a single-bond geometry to one K and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one Tb and one O atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to one K, one Tb, and one N atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one K, one Tb, and one N atom. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Tb and one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one K and one N atom.
DOI: 10.17188/1691345
title: Materials Data on Be4NbMo by Materials Project

description: Be4NbMo crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to six equivalent Be and six equivalent Mo atoms to form BeBe6Mo6 cuboctahedra that share corners with twelve equivalent BeBe6Nb3Mo3 cuboctahedra, edges with six equivalent BeBe6Mo6 cuboctahedra, and faces with twenty BeBe6Nb6 cuboctahedra. All Be–Be bond lengths are 2.25 Å. All Be–Mo bond lengths are 2.66 Å. In the second Be site, Be is bonded to six equivalent Be and six equivalent Nb atoms to form BeBe6Nb6 cuboctahedra that share corners with twelve equivalent BeBe6Nb3Mo3 cuboctahedra, edges with six equivalent BeBe6Nb6 cuboctahedra, and faces with twenty BeBe6Mo6 cuboctahedra. All Be–Be bond lengths are 2.32 Å. All Be–Nb bond lengths are 2.67 Å. In the third Be site, Be is bonded to six Be, three equivalent Nb, and three equivalent Mo atoms to form distorted BeBe6Nb3Mo3 cuboctahedra that share corners with eighteen BeBe6Mo6 cuboctahedra, edges with six equivalent BeBe6Nb3Mo3 cuboctahedra, and faces with eighteen BeBe6Mo6 cuboctahedra. There are two shorter (2.22 Å) and two longer (2.33 Å) Be–Be bond lengths. There are two shorter (2.66 Å) and one longer (2.74 Å) Be–Nb bond lengths. There are one shorter (2.60 Å) and two longer (2.65 Å) Be–Mo bond lengths. Nb is bonded in a 1-coordinate geometry to twelve Be, three equivalent Nb, and one Mo atom. All Nb–Nb bond lengths are 2.82 Å. The Nb–Mo bond length is 2.73 Å. Mo is bonded in a 12-coordinate geometry to twelve Be and one Nb atom.
DOI: 10.17188/1691346
title: Materials Data on Cr2TeO6 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: 10.17188/1691348
title: Materials Data on Ce3Co8Si by Materials Project

description: Ce3Co8Si crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Ce–Co bond distances ranging from 2.87–3.05 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to fifteen Co and three equivalent Si atoms. There are three shorter (2.88 Å) and twelve longer (3.13 Å) Ce–Co bond lengths. All Ce–Si bond lengths are 2.88 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Ce, six Co, and one Si atom to form CoCe5Co6Si cuboctahedra that share corners with two equivalent SiCe3Co6 cuboctahedra, corners with nineteen CoCe3Co6 cuboctahedra, edges with two equivalent SiCe3Co6 cuboctahedra, edges with ten CoCe3Co6 cuboctahedra, a faceface with one SiCe3Co6 cuboctahedra, and faces with fifteen CoCe5Co6Si cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.51 Å. The Co–Si bond length is 2.38 Å. In the second Co site, Co is bonded to three equivalent Ce and six equivalent Co atoms to form distorted CoCe3Co6 cuboctahedra that share corners with three equivalent SiCe3Co6 cuboctahedra, corners with twenty-four CoCe3Co6 cuboctahedra, edges with twelve equivalent CoCe5Co6Si cuboctahedra, faces with three equivalent SiCe3Co6 cuboctahedra, and faces with six equivalent CoCe5Co6Si cuboctahedra. In the third Co site, Co is bonded to six equivalent Ce and six equivalent Co atoms to form CoCe6Co6 cuboctahedra that share corners with eighteen CoCe3Co6 cuboctahedra, edges with six equivalent CoCe6Co6 cuboctahedra, faces with two equivalent SiCe3Co6 cuboctahedra, and faces with eighteen equivalent CoCe5Co6Si cuboctahedra. Si is bonded to three equivalent Ce and six equivalent Co atoms to form distorted SiCe3Co6 cuboctahedra that share corners with six equivalent SiCe3Co6 cuboctahedra, corners with fifteen CoCe3Co6 cuboctahedra, edges with twelve equivalent CoCe5Co6Si cuboctahedra, and faces with eleven CoCe3Co6 cuboctahedra.
DOI: 10.17188/1691349
title: Materials Data on La(Al10Cr)2 by Materials Project

description: La(CrAl10)2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.14 Å) and twelve longer (3.26 Å) La–Al bond lengths. Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share corners with six equivalent CrAl12 cuboctahedra, edges with eighteen equivalent AlLaAl10Cr cuboctahedra, and faces with six equivalent AlLaAl10Cr cuboctahedra. There are six shorter (2.57 Å) and six longer (2.77 Å) Cr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.82 Å. In the second Al site, Al is bonded in a linear geometry to two equivalent La and twelve equivalent Al atoms. All Al–Al bond lengths are 3.13 Å. In the third Al site, Al is bonded to one La, one Cr, and ten Al atoms to form distorted AlLaAl10Cr cuboctahedra that share corners with fifteen equivalent AlLaAl10Cr cuboctahedra, edges with two equivalent AlLaAl10Cr cuboctahedra, edges with three equivalent CrAl12 cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with fifteen equivalent AlLaAl10Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.77–2.89 Å.
DOI: 10.17188/1691350
title: Materials Data on SmTiVFe10 by Materials Project

description: SmFe10TiV crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to one Ti, one V, and eighteen Fe atoms. The Sm–Ti bond length is 3.09 Å. The Sm–V bond length is 3.01 Å. There are a spread of Sm–Fe bond distances ranging from 3.05–3.26 Å. Ti is bonded in a 9-coordinate geometry to one Sm, one V, and twelve Fe atoms. The Ti–V bond length is 2.50 Å. There are a spread of Ti–Fe bond distances ranging from 2.61–2.90 Å. V is bonded in a 10-coordinate geometry to one Sm, one Ti, and twelve Fe atoms. There are a spread of V–Fe bond distances ranging from 2.57–2.94 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent V, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.78 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Sm, one Ti, one V, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.61 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm, one Ti, one V, and eight Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeSm2TiVFe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.35–2.63 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Sm, two equivalent Ti, two equivalent V, and nine Fe atoms. The Fe–Fe bond length is 2.41 Å.
DOI: 10.17188/1691351
title: Materials Data on GaPd3 by Materials Project

description: Pd3Ga is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to four equivalent Pd and four equivalent Ga atoms. All Pd–Pd bond lengths are 2.70 Å. All Pd–Ga bond lengths are 2.70 Å. In the second Pd site, Pd is bonded in a 8-coordinate geometry to eight equivalent Pd and six equivalent Ga atoms. All Pd–Ga bond lengths are 3.12 Å. Ga is bonded in a distorted body-centered cubic geometry to fourteen Pd atoms.
DOI: 10.17188/1691352
title: Materials Data on BaFe4Sn2O11 by Materials Project

description: BaSn2Fe4O11 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six FeO6 octahedra, edges with three equivalent FeO5 trigonal bipyramids, and faces with six equivalent SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.85–3.05 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with six FeO6 octahedra, corners with six equivalent SnO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Fe–O bond distances ranging from 1.93–2.26 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are four shorter (2.02 Å) and two longer (2.11 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent FeO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sn–O bond distances ranging from 2.03–2.19 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Fe3+, and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Fe3+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Fe3+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Fe3+, and one Sn4+ atom.