cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270903
title: Materials Data on Ba5Al2In2IrClO13 by Materials Project

description: Ba5IrIn2Al2O13Cl crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to nine O2- and three equivalent Cl1- atoms to form distorted BaCl3O9 cuboctahedra that share edges with six equivalent BaCl3O9 cuboctahedra, edges with six equivalent AlO4 tetrahedra, and faces with two equivalent InO6 octahedra. There are six shorter (2.99 Å) and three longer (3.43 Å) Ba–O bond lengths. All Ba–Cl bond lengths are 3.43 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.89–3.40 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.83 Å) and six longer (3.04 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.03 Å. Ir5+ is bonded to six equivalent O2- atoms to form IrO6 octahedra that share faces with two equivalent InO6 octahedra. All Ir–O bond lengths are 2.00 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with three equivalent AlO4 tetrahedra, a faceface with one BaCl3O9 cuboctahedra, and a faceface with one IrO6 octahedra. There are three shorter (2.10 Å) and three longer (2.30 Å) In–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent InO6 octahedra, a cornercorner with one AlO4 tetrahedra, and edges with three equivalent BaCl3O9 cuboctahedra. The corner-sharing octahedral tilt angles are 10°. There is one shorter (1.74 Å) and three longer (1.78 Å) Al–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one In3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+, two equivalent Al3+, and three equivalent Cl1- atoms. All O–Cl bond lengths are 3.43 Å. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+, one Ir5+, and one In3+ atom. Cl1- is bonded in a 8-coordinate geometry to five Ba2+ and three equivalent O2- atoms.
DOI: 10.17188/1270904
title: Materials Data on H5C2ClO by Materials Project

description: ClCH2CH2OH crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four chloromethyl methyl ether molecules. there are two inequivalent C1- sites. In the first C1- site, C1- is bonded to three H1+ and one O2- atom to form corner-sharing CH3O tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–O bond length is 1.44 Å. In the second C1- site, C1- is bonded to two H1+, one O2-, and one Cl1- atom to form distorted corner-sharing CH2ClO tetrahedra. There is one shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. The C–O bond length is 1.37 Å. The C–Cl bond length is 1.86 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1- atom. O2- is bonded in a bent 120 degrees geometry to two C1- atoms. Cl1- is bonded in a single-bond geometry to one C1- atom.
DOI: 10.17188/1270906
title: Materials Data on Li2U3P2O15 by Materials Project

description: Li2U3P2O15 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (2.11 Å) Li–O bond length. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.57 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are two shorter (1.80 Å) and four longer (2.37 Å) U–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent UO6 octahedra. The corner-sharing octahedral tilt angles are 36°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one U6+ atom. In the third O2- site, O2- is bonded in a linear geometry to two equivalent U6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one U6+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent U6+ and one P5+ atom.
DOI: 10.17188/1270907
title: Materials Data on RbZnSClO4 by Materials Project

description: RbZnSO4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.16 Å. There are a spread of Rb–Cl bond distances ranging from 3.40–3.47 Å. Zn2+ is bonded to three O2- and one Cl1- atom to form ZnClO3 tetrahedra that share corners with three equivalent SO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.01 Å. The Zn–Cl bond length is 2.21 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent ZnClO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+, one Zn2+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Zn2+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one S6+ atom. Cl1- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Zn2+ atom.
DOI: 10.17188/1270908
title: Materials Data on SeO2 by Materials Project

description: SeO2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is one-dimensional and consists of four SeO2 ribbons oriented in the (0, 1, 0) direction. Se4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.64 Å) and two longer (1.84 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Se4+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom. The O–Se bond length is 1.65 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Se4+ atom.
DOI: 10.17188/1270909
title: Materials Data on K2LaNb5O15 by Materials Project

description: K2LaNb5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.24 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share faces with two equivalent LaO12 cuboctahedra and faces with eight equivalent NbO6 octahedra. There are four shorter (2.66 Å) and eight longer (2.73 Å) La–O bond lengths. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–36°. There are a spread of Nb–O bond distances ranging from 1.92–2.09 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are two shorter (1.99 Å) and four longer (2.01 Å) Nb–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one La3+, and two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms.
DOI: 10.17188/1270910
title: Materials Data on SiO2 by Materials Project

description: SiO2 is low (alpha) Cristobalite-like structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1270912
title: Materials Data on Li2TeO3 by Materials Project

description: Li2TeO3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Li2TeO3 sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to four O2- atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.89 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Li1+ and one Te4+ atom. In the second O2- site, O2- is bonded to three equivalent Li1+ and one Te4+ atom to form a mixture of distorted edge and corner-sharing OLi3Te trigonal pyramids.
DOI: 10.17188/1270913
title: Materials Data on Cs2Na2B10O17 by Materials Project

description: Cs2Na2B10O17 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.71 Å. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.67 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.51 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Na1+, and two B3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Na1+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Na1+, and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Na1+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two B3+ atoms.
DOI: 10.17188/1270914
title: Materials Data on Cu3P8(S2Cl)3 by Materials Project

description: (CuCl)3(P4S3)2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of eight tetraphosphorus trisulfide molecules and six CuCl ribbons oriented in the (1, 0, 0) direction. In each CuCl ribbon, Cu+1.67+ is bonded in a water-like geometry to two equivalent Cl1- atoms. There are one shorter (2.32 Å) and one longer (2.33 Å) Cu–Cl bond lengths. Cl1- is bonded in a bent 120 degrees geometry to two equivalent Cu+1.67+ atoms.
DOI: 10.17188/1270915
title: Materials Data on Nd2Ti3(ClO4)2 by Materials Project

description: Nd2Ti3(O4Cl)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to five O2- and three equivalent Cl1- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.66 Å. There are a spread of Nd–Cl bond distances ranging from 2.85–3.07 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Ti–O bond distances ranging from 1.80–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Nd3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. Cl1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.
DOI: 10.17188/1270916
title: Materials Data on AgTeNO5 by Materials Project

description: AgNTeO5 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ag1+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.75 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. Te4+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. There are two shorter (1.96 Å) and two longer (2.12 Å) Te–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ag1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to two equivalent Ag1+ and one N5+ atom.
DOI: 10.17188/1270917
title: Materials Data on K2Se2O5 by Materials Project

description: K2Se2O5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.16 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.75–3.04 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.07 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. There are four inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.89 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.92 Å. In the third Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. In the fourth Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.68–1.90 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Se4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Se4+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom.
DOI: 10.17188/1270925
title: Materials Data on YSiNO2 by Materials Project

description: YSiO2N crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Y–N bond lengths are 2.42 Å. There are a spread of Y–O bond distances ranging from 2.25–2.67 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to two equivalent N3- and six O2- atoms. Both Y–N bond lengths are 2.39 Å. There are a spread of Y–O bond distances ranging from 2.25–2.72 Å. In the third Y3+ site, Y3+ is bonded to two equivalent N3- and six O2- atoms to form distorted YN2O6 hexagonal bipyramids that share corners with two equivalent SiN2O2 tetrahedra and edges with four SiN2O2 tetrahedra. Both Y–N bond lengths are 2.43 Å. There are a spread of Y–O bond distances ranging from 2.30–2.65 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one YN2O6 hexagonal bipyramid, corners with two SiN2O2 tetrahedra, and an edgeedge with one YN2O6 hexagonal bipyramid. Both Si–N bond lengths are 1.71 Å. Both Si–O bond lengths are 1.66 Å. In the second Si4+ site, Si4+ is bonded to two equivalent N3- and two equivalent O2- atoms to form SiN2O2 tetrahedra that share corners with two equivalent SiN2O2 tetrahedra and edges with two equivalent YN2O6 hexagonal bipyramids. Both Si–N bond lengths are 1.71 Å. Both Si–O bond lengths are 1.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two Y3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Si4+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Y3+ and one Si4+ atom.
DOI: 10.17188/1270926
title: Materials Data on ZrB2O5 by Materials Project

description: B2O3ZrO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.45 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.55 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Zr4+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Zr4+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Zr4+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr4+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zr4+ and one B3+ atom.
DOI: 10.17188/1270928
title: Materials Data on K3Sm(BO3)2 by Materials Project

description: K3Sm(BO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.13 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.11 Å. Sm3+ is bonded to seven O2- atoms to form corner-sharing SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.36–2.47 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Sm3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Sm3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five K1+, one Sm3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Sm3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent K1+, one Sm3+, and one B3+ atom.