cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1263475
title: Materials Data on CdPS3 by Materials Project

description: CdPS3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one CdPS3 sheet oriented in the (0, 0, 1) direction. Cd2+ is bonded to six S2- atoms to form edge-sharing CdS6 octahedra. All Cd–S bond lengths are 2.76 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. All P–S bond lengths are 2.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one P4+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cd2+ and one P4+ atom.
DOI: 10.17188/1263478
title: Materials Data on Ba5Sr2Nd8(CuO5)5 by Materials Project

description: Ba5Sr2Nd8(CuO5)5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.93–3.01 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–2.99 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.92–3.02 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.68 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.63 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.66 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.60 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.61 Å. There are three inequivalent Cu+2.40+ sites. In the first Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. In the second Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.92 Å. In the third Cu+2.40+ site, Cu+2.40+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.89 Å) Cu–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, one Sr2+, and three Nd3+ atoms to form distorted corner-sharing OBa2SrNd3 octahedra. The corner-sharing octahedra tilt angles range from 6–37°. In the second O2- site, O2- is bonded to two equivalent Ba2+, one Sr2+, and three Nd3+ atoms to form corner-sharing OBa2SrNd3 octahedra. The corner-sharing octahedra tilt angles range from 3–35°. In the third O2- site, O2- is bonded to two equivalent Ba2+ and four Nd3+ atoms to form corner-sharing OBa2Nd4 octahedra. The corner-sharing octahedra tilt angles range from 0–35°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, two Nd3+, and one Cu+2.40+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, three Nd3+, and one Cu+2.40+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, three Nd3+, and one Cu+2.40+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, two Nd3+, and one Cu+2.40+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Sr2+, two Nd3+, and one Cu+2.40+ atom.
DOI: 10.17188/1263479
title: Materials Data on LaAlSi2 by Materials Project

description: LaAlSi2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of La–Si bond distances ranging from 3.14–3.24 Å. Al is bonded to four equivalent Si atoms to form a mixture of edge and corner-sharing AlSi4 tetrahedra. There are three shorter (2.51 Å) and one longer (2.58 Å) Al–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three equivalent La and four equivalent Al atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent La and three equivalent Si atoms. All Si–Si bond lengths are 2.42 Å.
DOI: 10.17188/1263480
title: Materials Data on AlPO4 by Materials Project

description: AlPO4 is low (alpha) Cristobalite-derived structured and crystallizes in the trigonal P3_121 space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.76 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1263481
title: Materials Data on YbSbAu by Materials Project

description: YbAuSb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Yb3+ is bonded in a 12-coordinate geometry to six equivalent Au1- and six equivalent Sb2- atoms. There are three shorter (3.06 Å) and three longer (3.65 Å) Yb–Au bond lengths. There are three shorter (3.20 Å) and three longer (3.46 Å) Yb–Sb bond lengths. Au1- is bonded in a 10-coordinate geometry to six equivalent Yb3+ and four equivalent Sb2- atoms. There are three shorter (2.82 Å) and one longer (3.09 Å) Au–Sb bond lengths. Sb2- is bonded in a 10-coordinate geometry to six equivalent Yb3+ and four equivalent Au1- atoms.
DOI: 10.17188/1263482
title: Materials Data on U2PdS4 by Materials Project

description: U2PdS4 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. U3+ is bonded to seven S2- atoms to form distorted US7 pentagonal bipyramids that share corners with four equivalent US7 pentagonal bipyramids, corners with two equivalent PdS4 trigonal pyramids, edges with seven equivalent US7 pentagonal bipyramids, and edges with two equivalent PdS4 trigonal pyramids. There are a spread of U–S bond distances ranging from 2.73–2.83 Å. Pd2+ is bonded to four equivalent S2- atoms to form distorted PdS4 trigonal pyramids that share corners with four equivalent US7 pentagonal bipyramids, corners with four equivalent PdS4 trigonal pyramids, and edges with four equivalent US7 pentagonal bipyramids. There are two shorter (2.39 Å) and two longer (2.56 Å) Pd–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted pentagonal planar geometry to three equivalent U3+ and two equivalent Pd2+ atoms. In the second S2- site, S2- is bonded to four equivalent U3+ atoms to form a mixture of distorted edge and corner-sharing SU4 tetrahedra.
DOI: 10.17188/1263487
title: Materials Data on Sn(Mo3S4)2 by Materials Project

description: SnMo6S8 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mo2+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. Sn4+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are two shorter (2.78 Å) and six longer (3.13 Å) Sn–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent Mo2+ and one Sn4+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Mo2+ and one Sn4+ atom.
DOI: 10.17188/1263488
title: Materials Data on ZnSeO3 by Materials Project

description: ZnSeO3 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Zn2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 2.00–2.26 Å. Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one Se4+ atom.
DOI: 10.17188/1263489
title: Materials Data on CsNaTe by Materials Project

description: CsNaTe is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Cs1+ is bonded to five equivalent Te2- atoms to form distorted CsTe5 trigonal bipyramids that share corners with twelve equivalent NaTe4 tetrahedra, corners with four equivalent CsTe5 trigonal bipyramids, edges with four equivalent NaTe4 tetrahedra, and edges with eight equivalent CsTe5 trigonal bipyramids. There are one shorter (3.97 Å) and four longer (3.99 Å) Cs–Te bond lengths. Na1+ is bonded to four equivalent Te2- atoms to form NaTe4 tetrahedra that share corners with four equivalent NaTe4 tetrahedra, corners with twelve equivalent CsTe5 trigonal bipyramids, edges with four equivalent NaTe4 tetrahedra, and edges with four equivalent CsTe5 trigonal bipyramids. All Na–Te bond lengths are 3.19 Å. Te2- is bonded in a 9-coordinate geometry to five equivalent Cs1+ and four equivalent Na1+ atoms.
DOI: 10.17188/1263490
title: Materials Data on B13N2 by Materials Project

description: B13N2 crystallizes in the trigonal R-3m space group. The structure is zero-dimensional and consists of eighteen boron, metallic molecules and three B7N2 clusters. In each B7N2 cluster, there are two inequivalent B+0.23+ sites. In the first B+0.23+ site, B+0.23+ is bonded in a single-bond geometry to one N+1.50- atom. The B–N bond length is 1.57 Å. In the second B+0.23+ site, B+0.23+ is bonded in a linear geometry to two equivalent N+1.50- atoms. Both B–N bond lengths are 1.43 Å. N+1.50- is bonded to four B+0.23+ atoms to form corner-sharing NB4 tetrahedra.
DOI: 10.17188/1263491
title: Materials Data on GaAgS2 by Materials Project

description: AgGaS2 is Chalcopyrite structured and crystallizes in the tetragonal I-42d space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with four equivalent AgS4 tetrahedra and corners with eight equivalent GaS4 tetrahedra. All Ag–S bond lengths are 2.57 Å. Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent GaS4 tetrahedra and corners with eight equivalent AgS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. S2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form corner-sharing SGa2Ag2 tetrahedra.
DOI: 10.17188/1263492
title: Materials Data on Lu(CuSi)2 by Materials Project

description: LuCu2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Lu3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Lu–Si bond lengths are 3.00 Å. Cu+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing CuSi4 tetrahedra. All Cu–Si bond lengths are 2.37 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Lu3+, four equivalent Cu+2.50+, and one Si4- atom. The Si–Si bond length is 2.31 Å.
DOI: 10.17188/1263493
title: Materials Data on KAlF4 by Materials Project

description: KAlF4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent F1- atoms. All K–F bond lengths are 2.93 Å. Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.79 Å) and four longer (1.84 Å) Al–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Al3+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms.
DOI: 10.17188/1263521
title: Materials Data on MgCO3 by Materials Project

description: MgCO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mg–O bond lengths are 2.13 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one C4+ atom.
DOI: 10.17188/1263525
title: Materials Data on Na4Ga3Si3B(HO3)4 by Materials Project

description: Na4Ga3(SiO4)3BH4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of two BH4 clusters and one Na4Ga3(SiO4)3 framework. In each BH4 cluster, B3+ is bonded in a tetrahedral geometry to four equivalent H1+ atoms. All B–H bond lengths are 1.23 Å. H1+ is bonded in a single-bond geometry to one B3+ atom. In the Na4Ga3(SiO4)3 framework, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.33 Å. Ga3+ is bonded to four equivalent O2- atoms to form GaO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Ga–O bond lengths are 1.85 Å. Si+1.33+ is bonded to four equivalent O2- atoms to form SiO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. All Si–O bond lengths are 1.65 Å. O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ga3+, and one Si+1.33+ atom.
DOI: 10.17188/1263555
title: Materials Data on Fe4N by Materials Project

description: Fe4N crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a linear geometry to four equivalent Fe and two equivalent N atoms. All Fe–Fe bond lengths are 2.60 Å. Both Fe–N bond lengths are 1.84 Å. In the second Fe site, Fe is bonded to twelve equivalent Fe atoms to form FeFe12 cuboctahedra that share corners with twelve equivalent FeFe12 cuboctahedra, faces with six equivalent FeFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent FeFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1263556
title: Materials Data on Zn(GaS2)2 by Materials Project

description: ZnGa2S4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Zn–S bond lengths are 2.37 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms.
DOI: 10.17188/1263559
title: Materials Data on Na4Al3Ge3B(HO3)4 by Materials Project

description: Na4Al3(GeO4)3BH4 crystallizes in the cubic P-43n space group. The structure is three-dimensional and consists of two BH4 clusters and one Na4Al3(GeO4)3 framework. In each BH4 cluster, B3- is bonded in a tetrahedral geometry to four equivalent H1+ atoms. All B–H bond lengths are 1.23 Å. H1+ is bonded in a single-bond geometry to one B3- atom. In the Na4Al3(GeO4)3 framework, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.35 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent GeO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Ge+3.33+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All Ge–O bond lengths are 1.76 Å. O2- is bonded in a trigonal planar geometry to one Na1+, one Al3+, and one Ge+3.33+ atom.
DOI: 10.17188/1263560
title: Materials Data on Tb(GePd)2 by Materials Project

description: TbPd2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to eight equivalent Pd and eight equivalent Ge atoms. All Tb–Pd bond lengths are 3.33 Å. All Tb–Ge bond lengths are 3.26 Å. Pd is bonded in a 4-coordinate geometry to four equivalent Tb and four equivalent Ge atoms. All Pd–Ge bond lengths are 2.52 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Tb, four equivalent Pd, and one Ge atom. The Ge–Ge bond length is 2.44 Å.
DOI: 10.17188/1263561
title: Materials Data on ErCo3B2 by Materials Project

description: ErCo3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er3+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Er–B bond lengths are 2.87 Å. Co1+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Co–B bond lengths are 2.09 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Er3+ and six equivalent Co1+ atoms.
DOI: 10.17188/1263562
title: Materials Data on Er3(Si3Ru)4 by Materials Project

description: Er3(RuSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to twelve Si2- atoms to form distorted ErSi12 cuboctahedra that share corners with four equivalent ErSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with four equivalent ErSi12 cuboctahedra, edges with two equivalent RuSi7 hexagonal pyramids, and faces with four equivalent ErSi12 cuboctahedra. There are a spread of Er–Si bond distances ranging from 2.97–3.22 Å. In the second Er3+ site, Er3+ is bonded to twelve Si2- atoms to form ErSi12 cuboctahedra that share corners with four equivalent ErSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with eight equivalent ErSi12 cuboctahedra, and faces with four equivalent RuSi7 hexagonal pyramids. There are four shorter (3.02 Å) and eight longer (3.09 Å) Er–Si bond lengths. There are two inequivalent Ru+3.75+ sites. In the first Ru+3.75+ site, Ru+3.75+ is bonded in a 5-coordinate geometry to five Si2- atoms. There are one shorter (2.32 Å) and four longer (2.41 Å) Ru–Si bond lengths. In the second Ru+3.75+ site, Ru+3.75+ is bonded to seven Si2- atoms to form distorted RuSi7 hexagonal pyramids that share corners with six ErSi12 cuboctahedra, corners with four equivalent RuSi7 hexagonal pyramids, edges with two equivalent ErSi12 cuboctahedra, an edgeedge with one RuSi7 hexagonal pyramid, and faces with two equivalent ErSi12 cuboctahedra. There are a spread of Ru–Si bond distances ranging from 2.36–2.52 Å. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 2-coordinate geometry to three Er3+, two Ru+3.75+, and four Si2- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.68 Å. In the second Si2- site, Si2- is bonded in a 2-coordinate geometry to three Er3+, two Ru+3.75+, and four Si2- atoms. There are one shorter (2.47 Å) and one longer (2.63 Å) Si–Si bond lengths. In the third Si2- site, Si2- is bonded in a 1-coordinate geometry to four equivalent Er3+, one Ru+3.75+, and four Si2- atoms. In the fourth Si2- site, Si2- is bonded in a 9-coordinate geometry to two equivalent Er3+, three equivalent Ru+3.75+, and four Si2- atoms.
DOI: 10.17188/1263564
title: Materials Data on ThZn4 by Materials Project

description: ThZn4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded in a 8-coordinate geometry to sixteen Zn atoms. There are eight shorter (3.27 Å) and eight longer (3.35 Å) Th–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to four equivalent Th and five Zn atoms. There are one shorter (2.43 Å) and four longer (2.54 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded to four equivalent Th and eight Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnTh4Zn8 cuboctahedra. All Zn–Zn bond lengths are 3.04 Å.
DOI: 10.17188/1263565
title: Materials Data on Ba3Nb16O23 by Materials Project

description: Ba3Nb16O23 crystallizes in the orthorhombic Cmmm 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 two equivalent BaO12 cuboctahedra, corners with four equivalent NbO5 square pyramids, faces with three BaO12 cuboctahedra, and faces with eight NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.93–2.98 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four BaO12 cuboctahedra, and faces with eight equivalent NbO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.92–3.04 Å. There are five inequivalent Nb+2.50+ sites. In the first Nb+2.50+ site, Nb+2.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with two equivalent BaO12 cuboctahedra, corners with five NbO5 square pyramids, an edgeedge with one NbO5 square pyramid, and faces with two equivalent BaO12 cuboctahedra. There are four shorter (2.11 Å) and one longer (2.24 Å) Nb–O bond lengths. In the second Nb+2.50+ site, Nb+2.50+ is bonded to five O2- atoms to form NbO5 square pyramids that share corners with six NbO5 square pyramids and faces with four BaO12 cuboctahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.15 Å. In the third Nb+2.50+ site, Nb+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.11–2.15 Å. In the fourth Nb+2.50+ site, Nb+2.50+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.08–2.16 Å. In the fifth Nb+2.50+ site, Nb+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Nb–O bond distances ranging from 2.11–2.18 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Nb+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ba2+ and three Nb+2.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ba2+ and three Nb+2.50+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three Nb+2.50+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Nb+2.50+ atoms. In the eighth O2- site, O2- is bonded in a square co-planar geometry to four Nb+2.50+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Nb+2.50+ atoms.