cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270605
title: Materials Data on Sb2OsC4(OF3)4 by Materials Project

description: OsC4Sb2(OF3)4 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four OsC4Sb2(OF3)4 clusters. Os2- is bonded to four C4+ and two F1- atoms to form OsC4F2 octahedra that share corners with two SbF6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Os–C bond distances ranging from 1.90–2.01 Å. There are one shorter (2.12 Å) and one longer (2.15 Å) Os–F bond lengths. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.14 Å. In the third C4+ site, C4+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C4+ site, C4+ is bonded in a distorted linear geometry to one Os2- and one O2- atom. The C–O bond length is 1.14 Å. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one OsC4F2 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Sb–F bond distances ranging from 1.89–2.07 Å. In the second Sb3+ site, Sb3+ is bonded to six F1- atoms to form SbF6 octahedra that share a cornercorner with one OsC4F2 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sb–F bond distances ranging from 1.89–2.06 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are twelve inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to one Os2- and one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Os2- and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twelfth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.
DOI: 10.17188/1270608
title: Materials Data on KBi(PO3)4 by Materials Project

description: KBi(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.03 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.54 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Bi3+, and one P5+ atom.
DOI: 10.17632/mrd3wk29bn.1
title: test

description: Alternatives for improving the sustainability of agricultural systems in the Bairrada region (Portugal)
DOI: 10.17188/1270609
title: Materials Data on Na24In5O15 by Materials Project

description: Na24In4O15In crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two indium molecules and one Na24In4O15 framework. In the Na24In4O15 framework, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing NaO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.26–2.46 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form a mixture of distorted edge and corner-sharing NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.53–2.63 Å. In+1.20+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All In–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Na1+ and one In+1.20+ atom to form a mixture of distorted edge and corner-sharing ONa6In pentagonal bipyramids. In the second O2- site, O2- is bonded in a 8-coordinate geometry to eight Na1+ atoms.
DOI: 10.17188/1270610
title: Materials Data on BaErAgS3 by Materials Project

description: BaErAgS3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ba2+ is bonded to seven S2- atoms to form distorted BaS7 pentagonal bipyramids that share corners with four equivalent ErS6 octahedra, corners with two equivalent BaS7 pentagonal bipyramids, a cornercorner with one AgS5 trigonal bipyramid, edges with four equivalent ErS6 octahedra, edges with three equivalent BaS7 pentagonal bipyramids, edges with four equivalent AgS5 trigonal bipyramids, and faces with two equivalent BaS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Ba–S bond distances ranging from 3.08–3.28 Å. Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share a cornercorner with one ErS6 octahedra, corners with four equivalent BaS7 pentagonal bipyramids, a cornercorner with one AgS5 trigonal bipyramid, edges with four equivalent ErS6 octahedra, edges with four equivalent BaS7 pentagonal bipyramids, and edges with four equivalent AgS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Er–S bond distances ranging from 2.74–2.80 Å. Ag1+ is bonded to five S2- atoms to form distorted AgS5 trigonal bipyramids that share a cornercorner with one ErS6 octahedra, a cornercorner with one BaS7 pentagonal bipyramid, corners with five equivalent AgS5 trigonal bipyramids, edges with four equivalent ErS6 octahedra, edges with four equivalent BaS7 pentagonal bipyramids, and an edgeedge with one AgS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 3°. There are a spread of Ag–S bond distances ranging from 2.58–3.24 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ba2+, three equivalent Er3+, and one Ag1+ atom to form distorted SBa2Er3Ag octahedra that share corners with eight SBa4Ag2 octahedra, edges with ten SEr2Ag4 octahedra, and a faceface with one SBa4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. In the second S2- site, S2- is bonded to three equivalent Ba2+, two equivalent Er3+, and one Ag1+ atom to form distorted SBa3Er2Ag octahedra that share corners with nine SBa4Ag2 octahedra, edges with ten SEr2Ag4 octahedra, and a faceface with one SBa4Ag2 octahedra. The corner-sharing octahedra tilt angles range from 4–57°. In the third S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Ag1+ atoms to form SBa4Ag2 octahedra that share corners with sixteen SEr2Ag4 octahedra, edges with two equivalent SBa4Ag2 octahedra, and faces with four SBa2Er3Ag octahedra. The corner-sharing octahedra tilt angles range from 41–57°. In the fourth S2- site, S2- is bonded to two equivalent Er3+ and four equivalent Ag1+ atoms to form SEr2Ag4 octahedra that share corners with six SBa4Ag2 octahedra and edges with ten SEr2Ag4 octahedra. The corner-sharing octahedra tilt angles range from 5–51°.
DOI: 10.17632/c4p627zvch.2
title: Supplementary material

description: Supplementary material for CHEMOSTRATIGRAPHY OF THE CARAJÁS BANDED IRON FORMATION, BRAZIL: A RECORD OF CHEMICAL EVOLUTION OF NEOARCHEAN OCEAN
DOI: 10.17188/1270612
title: Materials Data on RbC2S2N(OF)4 by Materials Project

description: Rb2CN2S4(O4F)2(CF2)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of twelve difluoromethane molecules and one Rb2CN2S4(O4F)2 framework. In the Rb2CN2S4(O4F)2 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Rb–O bond distances ranging from 2.90–3.20 Å. There are one shorter (3.09 Å) and one longer (3.45 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to two N1- and six O2- atoms. Both Rb–N bond lengths are 3.15 Å. There are a spread of Rb–O bond distances ranging from 2.95–3.19 Å. C4+ is bonded in a water-like geometry to two F1- atoms. Both C–F bond lengths are 1.36 Å. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two S2+ atoms. Both N–S bond lengths are 1.60 Å. In the second N1- site, N1- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two S2+ atoms. There is one shorter (1.60 Å) and one longer (1.61 Å) N–S bond length. There are four inequivalent S2+ sites. In the first S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to one N1- and two O2- atoms. Both S–O bond lengths are 1.45 Å. In the second S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to one N1- and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the third S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to one N1- and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. In the fourth S2+ site, S2+ is bonded in a trigonal non-coplanar geometry to one N1- and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Rb1+ and one S2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+ and one S2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one S2+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Rb1+ and one C4+ atom.
DOI: 10.17632/hr3j3yztxb.1
title: Jung_TMSD_ROSALIND
DOI: 10.17188/1270613
title: Materials Data on KB(CO2)4 by Materials Project

description: KB(CO2)4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.21 Å. B3+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) B–O bond length. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.33 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.22 Å) and one longer (1.34 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one B3+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one B3+, and one C3+ atom.
DOI: 10.17188/1270614
title: Materials Data on Eu4Br6O by Materials Project

description: Eu4OBr6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 1-coordinate geometry to one O2- and seven Br1- atoms. The Eu–O bond length is 2.39 Å. There are a spread of Eu–Br bond distances ranging from 3.09–3.40 Å. In the second Eu2+ site, Eu2+ is bonded in a distorted single-bond geometry to one O2- and six Br1- atoms. The Eu–O bond length is 2.36 Å. There are three shorter (3.16 Å) and three longer (3.34 Å) Eu–Br bond lengths. O2- is bonded in a tetrahedral geometry to four Eu2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Eu2+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four Eu2+ atoms.
DOI: 10.17632/tsk65tw2kx.2
title: Supporting data on Combined transcriptomic and phosphoproteomic analysis of BMP4 signaling in human embryonic stem cells

description: Dataset supports the development of a flexible system for the culture and differentiation of human embryonic stem cells that relies on the commercially available mTeSR without select factors medium, supplementing with Activin A instead of TGFb.
DOI: 10.17188/1270615
title: Materials Data on VS2N3Cl2 by Materials Project

description: VN3S2Cl2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one VN3S2Cl2 cluster. V5+ is bonded in a 4-coordinate geometry to one N+0.33+ and three Cl1- atoms. The V–N bond length is 1.73 Å. There are a spread of V–Cl bond distances ranging from 2.25–2.52 Å. There are three inequivalent N+0.33+ sites. In the first N+0.33+ site, N+0.33+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.61 Å) N–S bond length. In the second N+0.33+ site, N+0.33+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.59 Å. In the third N+0.33+ site, N+0.33+ is bonded in a distorted bent 150 degrees geometry to one V5+ and one S2- atom. The N–S bond length is 1.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two N+0.33+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N+0.33+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent V5+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1270617
title: Materials Data on Rb3Nb6SBr17 by Materials Project

description: Rb3Nb6SBr17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.44–3.96 Å. In the second Rb1+ site, Rb1+ is bonded in a distorted q6 geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.60–3.94 Å. There are three inequivalent Nb+2.67+ sites. In the first Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of edge, corner, and face-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. The Nb–S bond length is 2.39 Å. There are a spread of Nb–Br bond distances ranging from 2.61–2.73 Å. In the second Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of edge, corner, and face-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 41–44°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.60–2.76 Å. In the third Nb+2.67+ site, Nb+2.67+ is bonded to one S2- and five Br1- atoms to form a mixture of edge, corner, and face-sharing NbSBr5 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. The Nb–S bond length is 2.38 Å. There are a spread of Nb–Br bond distances ranging from 2.62–2.86 Å. S2- is bonded in a distorted pentagonal pyramidal geometry to six Nb+2.67+ atoms. There are nine inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.67+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Rb1+ and one Nb+2.67+ atom. In the third Br1- site, Br1- is bonded in a bent 120 degrees geometry to two equivalent Nb+2.67+ atoms. In the fourth Br1- site, Br1- is bonded in a 4-coordinate geometry to two equivalent Rb1+ and two Nb+2.67+ atoms. In the fifth Br1- site, Br1- is bonded in a 3-coordinate geometry to one Rb1+ and two Nb+2.67+ atoms. In the sixth Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Nb+2.67+ atoms. In the seventh Br1- site, Br1- is bonded in a 3-coordinate geometry to two equivalent Rb1+ and one Nb+2.67+ atom. In the eighth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Rb1+ and two Nb+2.67+ atoms. In the ninth Br1- site, Br1- is bonded in a 2-coordinate geometry to one Rb1+ and two Nb+2.67+ atoms.
DOI: 10.17188/1270618
title: Materials Data on KLaGeS4 by Materials Project

description: KLaGeS4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.61 Å. La3+ is bonded to seven S2- atoms to form distorted LaS7 pentagonal bipyramids that share corners with two equivalent LaS7 pentagonal bipyramids, a cornercorner with one GeS4 tetrahedra, edges with two equivalent LaS7 pentagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of La–S bond distances ranging from 2.93–3.15 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one LaS7 pentagonal bipyramid and edges with three equivalent LaS7 pentagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.20–2.25 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent La3+, and one Ge4+ atom. In the second S2- site, S2- is bonded to three equivalent K1+, one La3+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing SK3LaGe trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent La3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent La3+, and one Ge4+ atom.
DOI: 10.17188/1270619
title: Materials Data on CuCSN by Materials Project

description: CuSCN crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cu1+ is bonded to one N3- and three equivalent S2- atoms to form corner-sharing CuS3N tetrahedra. The Cu–N bond length is 1.89 Å. All Cu–S bond lengths are 2.34 Å. C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.66 Å. N3- is bonded in a linear geometry to one Cu1+ and one C4+ atom. S2- is bonded to three equivalent Cu1+ and one C4+ atom to form corner-sharing SCu3C tetrahedra.
DOI: 10.17188/1270620
title: Materials Data on Rb5CeCu2(NO2)12 by Materials Project

description: Rb5Ce(NO2)12(Cu)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional and consists of four copper molecules and one Rb5Ce(NO2)12 framework. In the Rb5Ce(NO2)12 framework, there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form RbO12 cuboctahedra that share faces with two equivalent CeO12 cuboctahedra and faces with six equivalent RbO12 cuboctahedra. There are six shorter (2.90 Å) and six longer (2.99 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve O2- atoms to form distorted RbO12 cuboctahedra that share edges with two equivalent CeO12 cuboctahedra, edges with four equivalent RbO12 cuboctahedra, and faces with four equivalent RbO12 cuboctahedra. There are a spread of Rb–O bond distances ranging from 3.23–3.56 Å. Ce3+ is bonded to twelve equivalent O2- atoms to form CeO12 cuboctahedra that share edges with six equivalent RbO12 cuboctahedra and faces with four equivalent RbO12 cuboctahedra. All Ce–O bond lengths are 2.82 Å. N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Rb1+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Ce3+, and one N3+ atom.
DOI: 10.17188/1270621
title: Materials Data on BaBiO3 by Materials Project

description: BaBiO3 is Orthorhombic Perovskite structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.29 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. All Bi–O bond lengths are 2.17 Å. In the second Bi site, Bi is bonded to six O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are two shorter (2.31 Å) and four longer (2.32 Å) Bi–O bond lengths. There are three inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms. In the third O site, O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms.