cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699545
title: Materials Data on Nd5Pb4 by Materials Project

description: Nd5Pb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded to six Pb atoms to form a mixture of distorted corner, edge, and face-sharing NdPb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nd–Pb bond distances ranging from 3.20–3.41 Å. In the second Nd site, Nd is bonded in a 7-coordinate geometry to seven Pb atoms. There are a spread of Nd–Pb bond distances ranging from 3.27–3.99 Å. In the third Nd site, Nd is bonded to six Pb atoms to form a mixture of corner and face-sharing NdPb6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Nd–Pb bond distances ranging from 3.23–3.39 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded in a 9-coordinate geometry to eight Nd and one Pb atom. The Pb–Pb bond length is 3.23 Å. In the second Pb site, Pb is bonded in a 8-coordinate geometry to eight Nd atoms. In the third Pb site, Pb is bonded in a 9-coordinate geometry to eight Nd and one Pb atom.
DOI: 10.17188/1699546
title: Materials Data on CeZrO4 by Materials Project

description: CeZrO4 is Fluorite-derived structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ce4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.36 Å) Ce–O bond lengths. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.25 Å) and two longer (2.30 Å) Zr–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ce4+ atoms to form OCe4 tetrahedra that share corners with sixteen OCe4 tetrahedra and edges with six equivalent OCe2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ce4+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OCe2Zr2 tetrahedra. In the third O2- site, O2- is bonded to four equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.
DOI: 10.17188/1699547
title: Materials Data on FePO4 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: 10.17188/1699548
title: Materials Data on Mn2FeGe5 by Materials Project

description: Mn2FeGe5 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 6-coordinate geometry to six Ge atoms. There are four shorter (2.37 Å) and two longer (2.61 Å) Mn–Ge bond lengths. In the second Mn site, Mn is bonded in a 8-coordinate geometry to eight Ge atoms. There are four shorter (2.46 Å) and four longer (2.53 Å) Mn–Ge bond lengths. In the third Mn site, Mn is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Mn–Ge bond distances ranging from 2.36–2.81 Å. Fe is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.41–2.64 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three Mn and two equivalent Fe atoms. In the second Ge site, Ge is bonded in a 1-coordinate geometry to four Mn and one Fe atom. In the third Ge site, Ge is bonded in a 4-coordinate geometry to two Mn and two equivalent Fe atoms.
DOI: 10.17188/1699549
title: Materials Data on Ho3Sn7 by Materials Project

description: Ho3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Sn atoms to form a mixture of corner and face-sharing HoSn12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.40 Å) Ho–Sn bond lengths. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.19–3.47 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Ho and eight Sn atoms. There are four shorter (3.38 Å) and four longer (3.42 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ho and six Sn atoms. All Sn–Sn bond lengths are 3.14 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to four Ho and six Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Ho and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å.
DOI: 10.17188/1699550
title: Materials Data on Ba2Mn2Si2O9 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: 10.17188/1699551
title: Materials Data on Ba7SiB3NO13 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: 10.17188/1699552
title: Materials Data on KBi3F10 by Materials Project

description: KBi3F10 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded in a tetrahedral geometry to four equivalent F1- atoms. All K–F bond lengths are 2.83 Å. Bi3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.30 Å) and four longer (2.49 Å) Bi–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Bi3+ atoms. In the second F1- site, F1- is bonded to one K1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing FKBi3 tetrahedra.
DOI: 10.17188/1699553
title: Materials Data on LiVPO4 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: 10.17188/1699554
title: Materials Data on YbAsS by Materials Project

description: YbAsS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Yb3+ is bonded to two equivalent As1- and five equivalent S2- atoms to form distorted YbAs2S5 square pyramids that share corners with four equivalent YbAs2S5 square pyramids, corners with four equivalent AsYb2As2 trigonal pyramids, edges with six equivalent YbAs2S5 square pyramids, and faces with two equivalent YbAs2S5 square pyramids. There are one shorter (3.41 Å) and one longer (3.67 Å) Yb–As bond lengths. There are a spread of Yb–S bond distances ranging from 2.76–2.80 Å. As1- is bonded to two equivalent Yb3+ and two equivalent As1- atoms to form distorted AsYb2As2 trigonal pyramids that share corners with four equivalent YbAs2S5 square pyramids, corners with six equivalent SYb5 square pyramids, corners with four equivalent AsYb2As2 trigonal pyramids, and edges with two equivalent SYb5 square pyramids. There are one shorter (2.46 Å) and one longer (2.48 Å) As–As bond lengths. S2- is bonded to five equivalent Yb3+ atoms to form SYb5 square pyramids that share corners with four equivalent SYb5 square pyramids, corners with six equivalent AsYb2As2 trigonal pyramids, edges with eight equivalent SYb5 square pyramids, and edges with two equivalent AsYb2As2 trigonal pyramids.
DOI: 10.17188/1699555
title: Materials Data on Cr7(PO4)6 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: 10.17188/1699556
title: Materials Data on LaY3Ti4O14 by Materials Project

description: LaY3Ti4O14 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. La3+ is bonded to eight O2- atoms to form LaO8 hexagonal bipyramids that share edges with six equivalent YO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.32 Å) and six longer (2.56 Å) La–O bond lengths. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share edges with two equivalent LaO8 hexagonal bipyramids, edges with four equivalent YO8 hexagonal bipyramids, and edges with six TiO6 octahedra. There are a spread of Y–O bond distances ranging from 2.19–2.53 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent YO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 48°. All Ti–O bond lengths are 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with two equivalent LaO8 hexagonal bipyramids, and edges with four equivalent YO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–48°. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one La3+ and three equivalent Y3+ atoms to form corner-sharing OLaY3 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one La3+, one Y3+, and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Ti4+ atoms.
DOI: 10.17188/1699557
title: Materials Data on Nd(PPd)2 by Materials Project

description: Nd(PdP)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd2+ is bonded to eight equivalent P3- atoms to form NdP8 hexagonal bipyramids that share corners with sixteen equivalent PdP4 tetrahedra, edges with four equivalent NdP8 hexagonal bipyramids, edges with eight equivalent PdP4 tetrahedra, and faces with four equivalent NdP8 hexagonal bipyramids. All Nd–P bond lengths are 3.15 Å. Pd2+ is bonded to four equivalent P3- atoms to form PdP4 tetrahedra that share corners with eight equivalent NdP8 hexagonal bipyramids, corners with four equivalent PdP4 tetrahedra, edges with four equivalent NdP8 hexagonal bipyramids, and edges with four equivalent PdP4 tetrahedra. All Pd–P bond lengths are 2.49 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Nd2+, four equivalent Pd2+, and one P3- atom. The P–P bond length is 2.26 Å.
DOI: 10.17188/1699558
title: Materials Data on Rb2LiYI6 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: 10.17188/1699559
title: Materials Data on Li2VCrO4 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: 10.17188/1699560
title: Materials Data on Mg2SnS4 by Materials Project

description: Mg2SnS4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with four equivalent MgS6 octahedra, corners with two equivalent SnS4 tetrahedra, edges with four MgS6 octahedra, and edges with two equivalent SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mg–S bond distances ranging from 2.58–2.68 Å. In the second Mg2+ site, Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with eight MgS6 octahedra, corners with four equivalent SnS4 tetrahedra, edges with two equivalent MgS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Mg–S bond distances ranging from 2.60–2.75 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with six MgS6 octahedra and edges with three MgS6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Sn–S bond distances ranging from 2.38–2.43 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Mg2+ and one Sn4+ atom to form distorted corner-sharing SMg3Sn tetrahedra. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Sn4+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Sn4+ atom.
DOI: 10.17188/1699561
title: Materials Data on Ba4Ir3N7 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: 10.17188/1699562
title: Materials Data on FeOF by Materials Project

description: FeOF is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- and two F1- atoms to form FeO4F2 octahedra that share corners with eight FeO3F3 octahedra and edges with two equivalent FeO4F2 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. All Fe–O bond lengths are 1.99 Å. There are one shorter (2.08 Å) and one longer (2.13 Å) Fe–F bond lengths. In the second Fe3+ site, Fe3+ is bonded to three O2- and three F1- atoms to form FeO3F3 octahedra that share corners with four equivalent FeO4F2 octahedra and edges with four FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There is one shorter (1.90 Å) and two longer (1.96 Å) Fe–O bond length. There are two shorter (2.12 Å) and one longer (2.16 Å) Fe–F bond lengths. In the third Fe3+ site, Fe3+ is bonded to two O2- and four F1- atoms to form FeO2F4 octahedra that share corners with four equivalent FeO4F2 octahedra and edges with four FeO3F3 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There is one shorter (1.88 Å) and one longer (1.92 Å) Fe–O bond length. There are two shorter (2.08 Å) and two longer (2.09 Å) Fe–F bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe3+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to three Fe3+ atoms.
DOI: 10.17188/1699563
title: Materials Data on ScCdNi4 by Materials Project

description: ScNi4Cd is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to twelve equivalent Ni and four equivalent Cd atoms. All Sc–Ni bond lengths are 2.87 Å. All Sc–Cd bond lengths are 2.99 Å. Ni is bonded to three equivalent Sc, six equivalent Ni, and three equivalent Cd atoms to form a mixture of corner, edge, and face-sharing NiSc3Cd3Ni6 cuboctahedra. There are three shorter (2.43 Å) and three longer (2.46 Å) Ni–Ni bond lengths. All Ni–Cd bond lengths are 2.86 Å. Cd is bonded in a 12-coordinate geometry to four equivalent Sc and twelve equivalent Ni atoms.
DOI: 10.17188/1699564
title: Materials Data on V6GeOs by Materials Project

description: V6OsGe crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. V is bonded in a 6-coordinate geometry to two equivalent V, two equivalent Os, and two equivalent Ge atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) V–V bond lengths. Both V–Os bond lengths are 2.67 Å. Both V–Ge bond lengths are 2.67 Å. Os is bonded to twelve equivalent V atoms to form OsV12 cuboctahedra that share edges with six equivalent OsV12 cuboctahedra and faces with eight equivalent GeV12 cuboctahedra. Ge is bonded to twelve equivalent V atoms to form GeV12 cuboctahedra that share edges with six equivalent GeV12 cuboctahedra and faces with eight equivalent OsV12 cuboctahedra.
DOI: 10.17188/1699566
title: Materials Data on CsMn2(PO3)6 by Materials Project

description: CsMn2(PO3)6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded to eight O2- atoms to form distorted CsO8 hexagonal bipyramids that share corners with eight PO4 tetrahedra and edges with four equivalent MnO6 octahedra. There are four shorter (3.28 Å) and four longer (3.63 Å) Cs–O bond lengths. Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CsO8 hexagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CsO8 hexagonal bipyramid, corners with two equivalent MnO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CsO8 hexagonal bipyramids, corners with two equivalent MnO6 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mn+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.50+ and one P5+ atom.
DOI: 10.17188/1699567
title: Materials Data on HoAl3 by Materials Project

description: HoAl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded to twelve equivalent Al atoms to form a mixture of distorted face and corner-sharing HoAl12 cuboctahedra. There are six shorter (3.06 Å) and six longer (3.12 Å) Ho–Al bond lengths. Al is bonded in a 10-coordinate geometry to four equivalent Ho and six equivalent Al atoms. There are two shorter (2.77 Å) and four longer (2.81 Å) Al–Al bond lengths.
DOI: 10.17188/1699568
title: Materials Data on SmCdGa by Materials Project

description: SmCdGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to six equivalent Cd and five Ga atoms. There are two shorter (3.31 Å) and four longer (3.51 Å) Sm–Cd bond lengths. There are one shorter (3.12 Å) and four longer (3.14 Å) Sm–Ga bond lengths. Cd is bonded in a 12-coordinate geometry to six equivalent Sm, two equivalent Cd, and four Ga atoms. Both Cd–Cd bond lengths are 3.18 Å. There are two shorter (2.83 Å) and two longer (2.88 Å) Cd–Ga bond lengths. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent Cd atoms. In the second Ga site, Ga is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Cd atoms.
DOI: 10.17188/1699570
title: Materials Data on V5Ge3 by Materials Project

description: V5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of V–Ge bond distances ranging from 2.52–2.77 Å. In the second V site, V is bonded in a 6-coordinate geometry to two equivalent V and four equivalent Ge atoms. Both V–V bond lengths are 2.43 Å. All V–Ge bond lengths are 2.56 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten V atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to eight equivalent V and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.43 Å.
DOI: 10.17188/1699571
title: Materials Data on KV12O30 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: 10.17188/1699572
title: Materials Data on K2YbSbO7 by Materials Project

description: K2YbSbO7 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with two equivalent KO8 hexagonal bipyramids, corners with two equivalent SbO6 octahedra, edges with four equivalent KO8 hexagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of K–O bond distances ranging from 2.62–3.12 Å. In the second K site, K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share edges with six KO8 hexagonal bipyramids, edges with two equivalent YbO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of K–O bond distances ranging from 2.80–3.13 Å. Yb is bonded to six O atoms to form YbO6 octahedra that share corners with two equivalent YbO6 octahedra, corners with four equivalent SbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Yb–O bond distances ranging from 2.24–2.32 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent KO8 hexagonal bipyramids, corners with four equivalent YbO6 octahedra, and edges with six KO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Sb–O bond distances ranging from 1.98–2.00 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the second O site, O is bonded in a 2-coordinate geometry to two K, one Yb, and one Sb atom. In the third O site, O is bonded in a 2-coordinate geometry to two K, one Yb, and one Sb atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two equivalent K and two equivalent Yb atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three K and one Sb atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent K and two equivalent Yb atoms.