cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759908
title: Materials Data on Mg3Si2O9 by Materials Project

description: Mg3Si2O9 crystallizes in the hexagonal P6_3 space group. The structure is two-dimensional and consists of two Mg3Si2O9 sheets oriented in the (0, 0, 1) direction. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two SiO4 tetrahedra and edges with six equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.11 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Si–O bond lengths are 1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with three equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. All Si–O bond lengths are 1.65 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg and one Si atom. In the third O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Mg atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Mg atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three equivalent Mg and one Si atom.
DOI: 10.17188/1759909
title: Materials Data on SnH4SNO4F 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: 10.17188/1759910
title: Materials Data on Na8V2O7 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: 10.17188/1759911
title: Materials Data on LiNiPO4 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: 10.17188/1759912
title: Materials Data on ZrTaCN by Materials Project

description: ZrTaCN is alpha Po-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Zr2+ is bonded to three equivalent C4- and three equivalent N3- atoms to form ZrC3N3 octahedra that share corners with six equivalent TaC3N3 octahedra, edges with six equivalent ZrC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Zr–C bond lengths are 2.30 Å. All Zr–N bond lengths are 2.36 Å. Ta5+ is bonded to three equivalent C4- and three equivalent N3- atoms to form TaC3N3 octahedra that share corners with six equivalent ZrC3N3 octahedra, edges with six equivalent ZrC3N3 octahedra, and edges with six equivalent TaC3N3 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. All Ta–C bond lengths are 2.20 Å. All Ta–N bond lengths are 2.27 Å. C4- is bonded to three equivalent Zr2+ and three equivalent Ta5+ atoms to form CZr3Ta3 octahedra that share corners with six equivalent NZr3Ta3 octahedra, edges with six equivalent CZr3Ta3 octahedra, and edges with six equivalent NZr3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. N3- is bonded to three equivalent Zr2+ and three equivalent Ta5+ atoms to form NZr3Ta3 octahedra that share corners with six equivalent CZr3Ta3 octahedra, edges with six equivalent CZr3Ta3 octahedra, and edges with six equivalent NZr3Ta3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°.
DOI: 10.17188/1759913
title: Materials Data on EuTl(MoO4)2 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: 10.17188/1759914
title: Materials Data on CsTb(WO4)2 by Materials Project

description: CsTb(WO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.52 Å. Tb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.37 Å. W6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing WO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of W–O bond distances ranging from 1.84–2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+ and two equivalent W6+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Tb3+, and one W6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Tb3+, and two equivalent W6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Tb3+, and one W6+ atom.
DOI: 10.17188/1759915
title: Materials Data on CaAl2Si3O13 by Materials Project

description: CaAl2Si3O13 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded to seven O atoms to form CaO7 pentagonal bipyramids that share corners with two AlO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.64 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid and corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid, corners with four SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Al–O bond distances ranging from 1.76–1.79 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids, a cornercorner with one SiO4 tetrahedra, and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the eighth O site, O is bonded in a single-bond geometry to one Ca atom. In the ninth O site, O is bonded in a single-bond geometry to one Ca atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twelfth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom.
DOI: 10.17188/1759918
title: Materials Data on Li5Ni3(SnO5)2 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: 10.17188/1759919
title: Materials Data on Hg3Bi2(SCl4)2 by Materials Project

description: Hg3Bi2(SCl4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent S2- and four Cl1- atoms to form edge-sharing HgS2Cl4 octahedra. Both Hg–S bond lengths are 2.45 Å. There are two shorter (3.06 Å) and two longer (3.17 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form distorted edge-sharing HgS2Cl4 octahedra. Both Hg–S bond lengths are 2.43 Å. All Hg–Cl bond lengths are 3.32 Å. Bi3+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.63–3.23 Å. S2- is bonded in a distorted trigonal non-coplanar geometry to three Hg2+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Bi3+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Hg2+ and two equivalent Bi3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Hg2+ and one Bi3+ atom.
DOI: 10.17188/1759920
title: Materials Data on NbCr3(CuS4)2 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: 10.17188/1759921
title: Materials Data on Ru(PbN)4 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: 10.17188/1759922
title: Materials Data on Li2Cr3SbO8 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: 10.17188/1759923
title: Materials Data on FeC3N3O2 by Materials Project

description: FeFe(CN)6(O2)2 is Fluorite structured and crystallizes in the cubic F-43m space group. The structure is zero-dimensional and consists of four h20 trihydrate molecules, four iron molecules, and four Fe(CN)6 clusters. In each Fe(CN)6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Fe–N bond lengths are 2.09 Å. C+3.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Fe3+ and one C+3.33+ atom.
DOI: 10.17188/1759926
title: Materials Data on LiEu2CI3N2 by Materials Project

description: LiI3Eu2CN2 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of one Eu2CN2 framework and one LiI3 framework. In the Eu2CN2 framework, Eu2+ is bonded in a 3-coordinate geometry to three equivalent N3- atoms. All Eu–N bond lengths are 2.61 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 4-coordinate geometry to three equivalent Eu2+ and one C4+ atom. In the LiI3 framework, Li1+ is bonded to six equivalent I1- atoms to form corner-sharing LiI6 octahedra. The corner-sharing octahedral tilt angles are 46°. All Li–I bond lengths are 2.93 Å. I1- is bonded in a 4-coordinate geometry to two equivalent Li1+ atoms.
DOI: 10.17188/1759927
title: Materials Data on Fe4O7F 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: 10.17188/1759928
title: Materials Data on LaCoO3 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: 10.17188/1759929
title: Materials Data on Ho5(Sn3Rh)6 by Materials Project

description: Ho5Rh6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Ho5Rh6Sn17 framework. In the Ho5Rh6Sn17 framework, there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Rh and twelve equivalent Sn atoms. All Ho–Rh bond lengths are 3.56 Å. All Ho–Sn bond lengths are 3.46 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to three equivalent Rh and ten Sn atoms. All Ho–Rh bond lengths are 3.04 Å. There are a spread of Ho–Sn bond distances ranging from 2.91–3.40 Å. Rh is bonded in a 9-coordinate geometry to three Ho and six Sn atoms. There are four shorter (2.69 Å) and two longer (2.81 Å) Rh–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Ho atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to three equivalent Ho and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Ho and two equivalent Rh atoms.
DOI: 10.17188/1759930
title: Materials Data on ReRu2(NCl)10 by Materials Project

description: ReCl6(RuN3Cl2)2(N2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two hexachlororhenium molecules; four nitrogen molecules; and two RuN3Cl2 ribbons oriented in the (0, 1, 0) direction. In each RuN3Cl2 ribbon, Ru+4.50+ is bonded in a trigonal non-coplanar geometry to three N+0.60- atoms. There is two shorter (1.71 Å) and one longer (1.82 Å) Ru–N bond length. There are two inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a single-bond geometry to one Ru+4.50+ and one Cl1- atom. The N–Cl bond length is 3.32 Å. In the second N+0.60- site, N+0.60- is bonded in a bent 150 degrees geometry to one Ru+4.50+ and one Cl1- atom. The N–Cl bond length is 1.60 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent N+0.60- and one Cl1- atom. The Cl–Cl bond length is 1.99 Å. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one N+0.60- atom.
DOI: 10.17188/1759931
title: Materials Data on BaSrI4 by Materials Project

description: BaSrI4 is Fluorite-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.58 Å) and four longer (3.62 Å) Ba–I bond lengths. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Sr–I bond lengths are 3.52 Å. I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of edge and corner-sharing IBa2Sr2 tetrahedra.
DOI: 10.17188/1759932
title: Materials Data on Li4Mn3(BO3)4 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: 10.17188/1759933
title: Materials Data on Rb3CoO2 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: 10.17188/1759934
title: Materials Data on CoNi by Materials Project

description: CoNi is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Co sites. In the first Co site, Co is bonded to six equivalent Co and six equivalent Ni atoms to form CoCo6Ni6 cuboctahedra that share corners with twelve CoCo6Ni6 cuboctahedra, edges with twelve CoCo6Ni6 cuboctahedra, edges with twelve equivalent NiCo6Ni6 cuboctahedra, faces with six equivalent CoCo6Ni6 cuboctahedra, and faces with twelve equivalent NiCo6Ni6 cuboctahedra. All Co–Co bond lengths are 2.48 Å. All Co–Ni bond lengths are 2.49 Å. In the second Co site, Co is bonded to six equivalent Co and six Ni atoms to form CoCo6Ni6 cuboctahedra that share corners with five equivalent NiCo6Ni10 cuboctahedra, corners with twelve CoCo6Ni6 cuboctahedra, edges with ten NiCo6Ni6 cuboctahedra, edges with twelve CoCo6Ni6 cuboctahedra, faces with six equivalent CoCo6Ni6 cuboctahedra, and faces with fifteen NiCo6Ni6 cuboctahedra. All Co–Co bond lengths are 2.48 Å. All Co–Ni bond lengths are 2.49 Å. In the third Co site, Co is bonded to six equivalent Co and six Ni atoms to form CoCo6Ni6 cuboctahedra that share corners with five equivalent NiCo6Ni10 cuboctahedra, corners with twelve CoCo6Ni6 cuboctahedra, edges with ten NiCo6Ni6 cuboctahedra, edges with twelve CoCo6Ni6 cuboctahedra, faces with six equivalent CoCo6Ni6 cuboctahedra, and faces with fifteen NiCo6Ni6 cuboctahedra. All Co–Co bond lengths are 2.48 Å. All Co–Ni bond lengths are 2.49 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to six Co and six equivalent Ni atoms to form NiCo6Ni6 cuboctahedra that share corners with twelve NiCo6Ni6 cuboctahedra, edges with twelve CoCo6Ni6 cuboctahedra, edges with twelve NiCo6Ni6 cuboctahedra, faces with six equivalent NiCo6Ni6 cuboctahedra, and faces with twelve CoCo6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. In the second Ni site, Ni is bonded to six Co and ten equivalent Ni atoms to form NiCo6Ni10 cuboctahedra that share corners with ten CoCo6Ni6 cuboctahedra, corners with twelve NiCo6Ni6 cuboctahedra, edges with eight CoCo6Ni6 cuboctahedra, edges with sixteen NiCo6Ni6 cuboctahedra, faces with sixteen equivalent NiCo6Ni10 cuboctahedra, and faces with eighteen CoCo6Ni6 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.48–4.96 Å.
DOI: 10.17188/1759935
title: Materials Data on Sr2Mn2O5 by Materials Project

description: Sr2Mn2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are eight shorter (2.75 Å) and two longer (2.84 Å) Sr–O bond lengths. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.92 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.87 Å) and four longer (2.11 Å) Mn–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sr2+ and two Mn3+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a linear geometry to four equivalent Sr2+ and two equivalent Mn3+ atoms.
DOI: 10.17188/1759937
title: Materials Data on MgSi by Materials Project

description: MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.89 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.01 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.86 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.37 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.44 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.
DOI: 10.17188/1759939
title: Materials Data on Ba2AlMo3O8 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: 10.17188/1759940
title: Materials Data on K3Nd(BO3)2 by Materials Project

description: K3Nd(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 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.12 Å. In the second 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 2.65–3.16 Å. Nd3+ is bonded to seven O2- atoms to form corner-sharing NdO7 pentagonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.39–2.50 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 (1.42 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 four equivalent K1+, one Nd3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Nd3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Nd3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Nd3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to five K1+, one Nd3+, and one B3+ atom.