cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1704307
title: Materials Data on Nd5CuBi3 by Materials Project

description: Nd5CuBi3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six equivalent Bi atoms. All Nd–Bi bond lengths are 3.41 Å. In the second Nd site, Nd is bonded to two equivalent Cu and five equivalent Bi atoms to form a mixture of distorted face, edge, and corner-sharing NdCu2Bi5 pentagonal bipyramids. Both Nd–Cu bond lengths are 2.98 Å. There are a spread of Nd–Bi bond distances ranging from 3.27–3.52 Å. Cu is bonded to six equivalent Nd atoms to form face-sharing CuNd6 octahedra. Bi is bonded in a 9-coordinate geometry to nine Nd atoms.
DOI: 10.17188/1704308
title: Materials Data on CeGaCo by Materials Project

description: CeCoGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a distorted bent 150 degrees geometry to two equivalent Co and seven equivalent Ga atoms. There are one shorter (2.39 Å) and one longer (2.57 Å) Ce–Co bond lengths. There are a spread of Ce–Ga bond distances ranging from 3.16–3.28 Å. Co is bonded in a 2-coordinate geometry to two equivalent Ce and three equivalent Ga atoms. There are two shorter (2.46 Å) and one longer (2.60 Å) Co–Ga bond lengths. Ga is bonded in a 5-coordinate geometry to seven equivalent Ce, three equivalent Co, and one Ga atom. The Ga–Ga bond length is 2.85 Å.
DOI: 10.17188/1704309
title: Materials Data on RbNbTeO6 by Materials Project

description: RbNbTeO6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with six equivalent NbO6 octahedra and corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 67–71°. There are a spread of Rb–O bond distances ranging from 3.17–3.25 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TeO6 octahedra, and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–71°. There are two shorter (1.98 Å) and four longer (2.02 Å) Nb–O bond lengths. Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent NbO6 octahedra, and corners with six equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 41–68°. There is four shorter (1.93 Å) and two longer (1.98 Å) Te–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Te6+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Nb5+, and one Te6+ atom.
DOI: 10.17188/1704310
title: Materials Data on Mn3CoP4 by Materials Project

description: Mn3CoP4 is Modderite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six P2- atoms to form distorted MnP6 octahedra that share corners with four equivalent CoP6 octahedra, corners with eight equivalent MnP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent CoP6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Mn–P bond distances ranging from 2.22–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to six P2- atoms to form distorted MnP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent MnP6 octahedra, edges with four equivalent CoP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of Mn–P bond distances ranging from 2.27–2.40 Å. In the third Mn2+ site, Mn2+ is bonded to six P2- atoms to form distorted MnP6 octahedra that share corners with four equivalent MnP6 octahedra, corners with eight equivalent CoP6 octahedra, edges with six MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of Mn–P bond distances ranging from 2.29–2.38 Å. Co2+ is bonded to six P2- atoms to form distorted CoP6 octahedra that share corners with twelve MnP6 octahedra, edges with two equivalent CoP6 octahedra, edges with four equivalent MnP6 octahedra, and faces with two equivalent MnP6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of Co–P bond distances ranging from 2.24–2.36 Å. There are four inequivalent P2- sites. In the first P2- site, P2- is bonded in a 6-coordinate geometry to five Mn2+ and one Co2+ atom. In the second P2- site, P2- is bonded in a 6-coordinate geometry to five Mn2+ and one Co2+ atom. In the third P2- site, P2- is bonded in a 6-coordinate geometry to four Mn2+ and two equivalent Co2+ atoms. In the fourth P2- site, P2- is bonded in a 6-coordinate geometry to four Mn2+ and two equivalent Co2+ atoms.
DOI: 10.17188/1704311
title: Materials Data on Mg2Cr2(SiO4)3 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: 10.17188/1704313
title: Materials Data on Ca3(ClO3)2 by Materials Project

description: Ca3(O3Cl)2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca3(O3Cl)2 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. In the second Ca site, Ca is bonded to six O atoms to form distorted edge-sharing CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.54 Å. There are four inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the second O site, O is bonded to three Ca and one Cl atom to form distorted corner-sharing OCa3Cl trigonal pyramids. The O–Cl bond length is 1.65 Å. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1704314
title: Materials Data on FeH7C3NO6 by Materials Project

description: FeH3(CO2)3NH4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of four ammonium molecules and one FeH3(CO2)3 framework. In the FeH3(CO2)3 framework, Fe3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.14–2.21 Å. There are four inequivalent C+1.67+ sites. In the first C+1.67+ site, C+1.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the second C+1.67+ site, C+1.67+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the third C+1.67+ site, C+1.67+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. In the fourth C+1.67+ site, C+1.67+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.67+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+1.67+ atom.
DOI: 10.17188/1704315
title: Materials Data on Na3TiF8 by Materials Project

description: Na3TiF8 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to six F atoms. There are a spread of Na–F bond distances ranging from 2.37–2.75 Å. In the second Na site, Na is bonded to six F atoms to form NaF6 octahedra that share corners with four equivalent TiF6 octahedra and edges with two equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–55°. There are a spread of Na–F bond distances ranging from 2.18–2.46 Å. Ti is bonded to six F atoms to form TiF6 octahedra that share corners with eight equivalent NaF6 octahedra. The corner-sharing octahedra tilt angles range from 31–55°. There is two shorter (1.86 Å) and four longer (1.91 Å) Ti–F bond length. There are four inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Na and one Ti atom. In the second F site, F is bonded in a distorted trigonal planar geometry to two Na and one Ti atom. In the third F site, F is bonded in a 4-coordinate geometry to three Na and one Ti atom. In the fourth F site, F is bonded in a trigonal non-coplanar geometry to three Na atoms.
DOI: 10.17188/1704316
title: Materials Data on HoSbO4 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: 10.17188/1704317
title: Materials Data on KInCl3 by Materials Project

description: KInCl3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with eight InCl6 octahedra. All K–Cl bond lengths are 3.91 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.97 Å. In the second In2+ site, In2+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.56 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+ and two In2+ atoms.
DOI: 10.17188/1704318
title: Materials Data on PdRuBr4N5Cl by Materials Project

description: PdRuN3Br2N2BrBrCl crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four bromine chloride molecules, four hydrobromic acid molecules, four nitrogen gas molecules, four palladium on carbon molecules, and four RuN3Br2 clusters. In each RuN3Br2 cluster, Ru6+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There is one shorter (1.66 Å) and two longer (1.85 Å) Ru–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ru6+ and one Br2+ atom. The N–Br bond length is 1.86 Å. In the second N3- site, N3- is bonded in a single-bond geometry to one Ru6+ atom. Br2+ is bonded in a single-bond geometry to one N3- atom.
DOI: 10.17188/1704319
title: Materials Data on Mg(AlSn)2 by Materials Project

description: Mg(AlSn)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to six equivalent Sn atoms to form MgSn6 octahedra that share corners with twelve equivalent AlSn4 tetrahedra, edges with six equivalent MgSn6 octahedra, and edges with six equivalent AlSn4 tetrahedra. All Mg–Sn bond lengths are 3.08 Å. Al is bonded to four equivalent Sn atoms to form AlSn4 tetrahedra that share corners with six equivalent MgSn6 octahedra, corners with six equivalent AlSn4 tetrahedra, edges with three equivalent MgSn6 octahedra, and edges with three equivalent AlSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are three shorter (2.78 Å) and one longer (2.85 Å) Al–Sn bond lengths. Sn is bonded to three equivalent Mg and four equivalent Al atoms to form a mixture of distorted edge and corner-sharing SnMg3Al4 pentagonal bipyramids.
DOI: 10.17188/1704320
title: Materials Data on Hg3I2ClO6 by Materials Project

description: Hg3O6I2Cl crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two Hg3O6I2Cl sheets oriented in the (0, 1, 0) direction. there are three inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.02 Å) and one longer (2.06 Å) Hg–O bond lengths. In the second Hg1+ site, Hg1+ is bonded in a 4-coordinate geometry to three O2- and one I5+ atom. There are a spread of Hg–O bond distances ranging from 2.15–2.75 Å. The Hg–I bond length is 2.66 Å. In the third Hg1+ site, Hg1+ is bonded to three O2- and one I5+ atom to form distorted HgIO3 trigonal pyramids that share a cornercorner with one ClO4 tetrahedra. There are a spread of Hg–O bond distances ranging from 2.17–2.71 Å. The Hg–I bond length is 2.65 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Hg1+ and one Cl1- atom. The O–Cl bond length is 1.50 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.46 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.44 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.47 Å. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Hg1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Hg1+ atoms. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a single-bond geometry to one Hg1+ atom. In the second I5+ site, I5+ is bonded in a single-bond geometry to one Hg1+ atom. Cl1- is bonded to four O2- atoms to form ClO4 tetrahedra that share a cornercorner with one HgIO3 trigonal pyramid.
DOI: 10.17188/1704321
title: Materials Data on Ca3Cd by Materials Project

description: Ca3Cd is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ca is bonded to eight equivalent Ca and four equivalent Cd atoms to form distorted CaCa8Cd4 cuboctahedra that share corners with twelve equivalent CaCa8Cd4 cuboctahedra, edges with eight equivalent CdCa12 cuboctahedra, edges with sixteen equivalent CaCa8Cd4 cuboctahedra, faces with four equivalent CdCa12 cuboctahedra, and faces with fourteen equivalent CaCa8Cd4 cuboctahedra. All Ca–Ca bond lengths are 3.65 Å. All Ca–Cd bond lengths are 3.65 Å. Cd is bonded to twelve equivalent Ca atoms to form CdCa12 cuboctahedra that share corners with twelve equivalent CdCa12 cuboctahedra, edges with twenty-four equivalent CaCa8Cd4 cuboctahedra, faces with six equivalent CdCa12 cuboctahedra, and faces with twelve equivalent CaCa8Cd4 cuboctahedra.
DOI: 10.17188/1704322
title: Materials Data on SmTmIn2 by Materials Project

description: TmSmIn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Tm–In bond lengths are 3.27 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Sm–In bond lengths are 3.27 Å. In is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Sm atoms.
DOI: 10.17188/1704323
title: Materials Data on CsGaCuF6 by Materials Project

description: CsCuGaF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent CuF6 octahedra and corners with six equivalent GaF6 octahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Cs–F bond distances ranging from 3.18–3.32 Å. Cu2+ is bonded to six F1- atoms to form CuF6 octahedra that share corners with two equivalent CuF6 octahedra, corners with four equivalent GaF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are two shorter (1.96 Å) and four longer (2.08 Å) Cu–F bond lengths. Ga3+ is bonded to six F1- atoms to form GaF6 octahedra that share corners with two equivalent GaF6 octahedra, corners with four equivalent CuF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 39–70°. There is four shorter (1.90 Å) and two longer (1.97 Å) Ga–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Ga3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Cu2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cu2+, and one Ga3+ atom.
DOI: 10.17188/1704324
title: Materials Data on Li3Mo2(PO4)3 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: 10.17188/1704325
title: Materials Data on Nd5CoSi2 by Materials Project

description: Nd5CoSi2 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded to two equivalent Co and four Si atoms to form distorted NdCo2Si4 octahedra that share corners with six equivalent NdCo2Si4 octahedra, corners with eight equivalent NdCo2Si3 trigonal bipyramids, and faces with four equivalent NdCo2Si3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. Both Nd–Co bond lengths are 3.14 Å. There are two shorter (3.17 Å) and two longer (3.42 Å) Nd–Si bond lengths. In the second Nd site, Nd is bonded to two equivalent Co and three Si atoms to form distorted NdCo2Si3 trigonal bipyramids that share corners with four equivalent NdCo2Si4 octahedra, corners with four equivalent NdCo2Si3 trigonal bipyramids, edges with three equivalent NdCo2Si3 trigonal bipyramids, faces with two equivalent NdCo2Si4 octahedra, and a faceface with one NdCo2Si3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 41–63°. Both Nd–Co bond lengths are 2.95 Å. There are one shorter (3.11 Å) and two longer (3.30 Å) Nd–Si bond lengths. In the third Nd site, Nd is bonded in a 5-coordinate geometry to one Co and four Si atoms. The Nd–Co bond length is 3.02 Å. There are two shorter (3.09 Å) and two longer (3.22 Å) Nd–Si bond lengths. Co is bonded in a 9-coordinate geometry to eight Nd and one Co atom. The Co–Co bond length is 2.60 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Nd atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Si–Si bond length is 2.55 Å.
DOI: 10.17188/1704326
title: Materials Data on P3W by Materials Project

description: WP3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W6+ is bonded in a distorted body-centered cubic geometry to fourteen P2- atoms. There are eight shorter (2.63 Å) and six longer (3.03 Å) W–P bond lengths. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a body-centered cubic geometry to four equivalent W6+ and four equivalent P2- atoms. All P–P bond lengths are 2.63 Å. In the second P2- site, P2- is bonded in a 8-coordinate geometry to six equivalent W6+ and eight equivalent P2- atoms.
DOI: 10.17188/1704327
title: Materials Data on K4BaV6O18 by Materials Project

description: K4Ba(VO3)6 crystallizes in the trigonal R3c 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 three shorter (2.88 Å) and three longer (2.99 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.36 Å. Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share edges with six VO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.82–3.36 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and an edgeedge with one BaO12 cuboctahedra. There are a spread of V–O bond distances ranging from 1.67–1.81 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO4 tetrahedra and an edgeedge with one BaO12 cuboctahedra. There is two shorter (1.68 Å) and two longer (1.81 Å) V–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one V5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent K1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one K1+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Ba2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one Ba2+, and one V5+ atom.