cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1676881
title: Materials Data on CsV2(PO6)2 by Materials Project

description: CsV2(PO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to fourteen O atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.78 Å. There are two inequivalent V sites. In the first V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of V–O bond distances ranging from 1.67–2.12 Å. In the second V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of V–O bond distances ranging from 1.64–2.14 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and two V atoms. In the second O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Cs, one V, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Cs and one V atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Cs and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Cs and one V atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Cs, one V, and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and two V atoms.
DOI: 10.17188/1676882
title: Materials Data on Rb3Rh by Materials Project

description: Rb3Rh is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to four equivalent Rb and four equivalent Rh atoms to form a mixture of distorted edge, face, and corner-sharing RbRb4Rh4 tetrahedra. All Rb–Rb bond lengths are 3.70 Å. All Rb–Rh bond lengths are 3.70 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight equivalent Rb and six equivalent Rh atoms. All Rb–Rh bond lengths are 4.27 Å. Rh is bonded in a body-centered cubic geometry to fourteen Rb atoms.
DOI: 10.17188/1676883
title: Materials Data on Li2FeP2O7 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: 10.17188/1676884
title: Materials Data on MgF2 by Materials Project

description: MgF2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Mg–F bond distances ranging from 2.02–2.23 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Mg2+ atoms. In the second F1- site, F1- is bonded to four equivalent Mg2+ atoms to form a mixture of corner and edge-sharing FMg4 tetrahedra.
DOI: 10.17188/1676885
title: Materials Data on Ce7Ni3 by Materials Project

description: Ce7Ni3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are five inequivalent Ce sites. In the first Ce site, Ce is bonded in a 3-coordinate geometry to three Ni atoms. All Ce–Ni bond lengths are 2.93 Å. In the second Ce site, Ce is bonded in a 3-coordinate geometry to four Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.74–3.40 Å. In the third Ce site, Ce is bonded in a 3-coordinate geometry to four Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.74–3.40 Å. In the fourth Ce site, Ce is bonded in a 2-coordinate geometry to four equivalent Ni atoms. There are two shorter (2.78 Å) and two longer (3.32 Å) Ce–Ni bond lengths. In the fifth Ce site, Ce is bonded in a distorted L-shaped geometry to four Ni atoms. There are two shorter (2.77 Å) and two longer (3.32 Å) Ce–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to nine Ce atoms. In the second Ni site, Ni is bonded in a 6-coordinate geometry to nine Ce atoms.
DOI: 10.17188/1676886
title: Materials Data on Er2Ge2S7 by Materials Project

description: Er2Ge2S7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one GeS6 octahedra, corners with four ErS7 pentagonal bipyramids, corners with two equivalent GeS4 tetrahedra, an edgeedge with one GeS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, an edgeedge with one GeS4 tetrahedra, and a faceface with one GeS6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Er–S bond distances ranging from 2.67–2.93 Å. In the second Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share a cornercorner with one GeS6 octahedra, corners with four ErS7 pentagonal bipyramids, corners with two equivalent GeS4 tetrahedra, an edgeedge with one GeS6 octahedra, edges with two equivalent ErS7 pentagonal bipyramids, an edgeedge with one GeS4 tetrahedra, and a faceface with one GeS6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Er–S bond distances ranging from 2.67–3.07 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six S2- atoms to form distorted GeS6 octahedra that share corners with two ErS7 pentagonal bipyramids, edges with two ErS7 pentagonal bipyramids, faces with two equivalent GeS6 octahedra, and faces with two ErS7 pentagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.31–2.81 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four ErS7 pentagonal bipyramids and edges with two ErS7 pentagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.20–2.28 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Er3+ and two equivalent Ge4+ atoms. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Er3+ and two equivalent Ge4+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Er3+ and two equivalent Ge4+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Er3+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in an L-shaped geometry to one Er3+ and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two Er3+ and one Ge4+ atom.
DOI: 10.17188/1676888
title: Materials Data on KSr2Cl5 by Materials Project

description: KSr2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.11–3.53 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.02–3.11 Å. In the second Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form distorted edge-sharing SrCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.88–3.08 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Sr2+ atoms to form distorted ClK2Sr2 tetrahedra that share corners with six ClK2Sr3 square pyramids, corners with six ClK2Sr2 tetrahedra, edges with three ClK2Sr3 square pyramids, and an edgeedge with one ClK2Sr2 tetrahedra. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sr2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent K1+ and three Sr2+ atoms to form distorted ClK2Sr3 square pyramids that share corners with eight ClK2Sr3 square pyramids, corners with four ClK2Sr2 tetrahedra, an edgeedge with one ClK2Sr3 square pyramid, edges with four ClSr4 tetrahedra, and a faceface with one ClK2Sr3 square pyramid. In the fourth Cl1- site, Cl1- is bonded to two equivalent K1+ and three Sr2+ atoms to form distorted ClK2Sr3 square pyramids that share corners with four equivalent ClK2Sr3 square pyramids, corners with eight ClK2Sr2 tetrahedra, edges with three ClK2Sr3 square pyramids, edges with two ClK2Sr2 tetrahedra, and a faceface with one ClK2Sr3 square pyramid. In the fifth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form distorted ClSr4 tetrahedra that share corners with six ClK2Sr3 square pyramids, corners with six ClK2Sr2 tetrahedra, edges with three ClK2Sr3 square pyramids, and an edgeedge with one ClSr4 tetrahedra.
DOI: 10.17188/1676890
title: Materials Data on Y2Mn3Co by Materials Project

description: Y2Mn3Co crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to four equivalent Y, nine equivalent Mn, and three equivalent Co atoms. There are one shorter (3.11 Å) and three longer (3.19 Å) Y–Y bond lengths. There are three shorter (2.99 Å) and six longer (3.04 Å) Y–Mn bond lengths. All Y–Co bond lengths are 3.06 Å. Mn is bonded to six equivalent Y, four equivalent Mn, and two equivalent Co atoms to form distorted MnY6Mn4Co2 cuboctahedra that share corners with four equivalent CoY6Mn6 cuboctahedra, corners with fourteen equivalent MnY6Mn4Co2 cuboctahedra, edges with six equivalent MnY6Mn4Co2 cuboctahedra, faces with six equivalent CoY6Mn6 cuboctahedra, and faces with twelve equivalent MnY6Mn4Co2 cuboctahedra. All Mn–Mn bond lengths are 2.61 Å. Both Mn–Co bond lengths are 2.56 Å. Co is bonded to six equivalent Y and six equivalent Mn atoms to form CoY6Mn6 cuboctahedra that share corners with six equivalent CoY6Mn6 cuboctahedra, corners with twelve equivalent MnY6Mn4Co2 cuboctahedra, edges with six equivalent CoY6Mn6 cuboctahedra, and faces with eighteen equivalent MnY6Mn4Co2 cuboctahedra.
DOI: 10.17188/1676891
title: Materials Data on CaCr(SiO3)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: 10.17188/1676892
title: Materials Data on VCd2N3 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: 10.17188/1676893
title: Materials Data on Li2TiVO4 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: 10.17188/1676894
title: Materials Data on Li3Mn4(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: 10.17188/1676895
title: Materials Data on Tb3Ho by Materials Project

description: HoTb3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded to twelve Tb atoms to form HoTb12 cuboctahedra that share corners with four equivalent HoTb12 cuboctahedra, corners with eight equivalent TbTb8Ho4 cuboctahedra, edges with eight equivalent HoTb12 cuboctahedra, edges with sixteen equivalent TbTb8Ho4 cuboctahedra, faces with four equivalent HoTb12 cuboctahedra, and faces with fourteen TbTb8Ho4 cuboctahedra. All Ho–Tb bond lengths are 3.55 Å. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to four equivalent Ho and eight Tb atoms to form TbTb8Ho4 cuboctahedra that share corners with twelve equivalent TbTb8Ho4 cuboctahedra, edges with eight equivalent HoTb12 cuboctahedra, edges with sixteen TbTb8Ho4 cuboctahedra, faces with four equivalent HoTb12 cuboctahedra, and faces with fourteen TbTb8Ho4 cuboctahedra. All Tb–Tb bond lengths are 3.55 Å. In the second Tb site, Tb is bonded to four equivalent Ho and eight equivalent Tb atoms to form TbTb8Ho4 cuboctahedra that share corners with four equivalent TbTb8Ho4 cuboctahedra, corners with eight equivalent HoTb12 cuboctahedra, edges with twenty-four TbTb8Ho4 cuboctahedra, faces with six equivalent HoTb12 cuboctahedra, and faces with twelve TbTb8Ho4 cuboctahedra.
DOI: 10.17188/1676896
title: Materials Data on LiNbVO4 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: 10.17188/1676897
title: Materials Data on Eu2ZrO4 by Materials Project

description: Eu2ZrO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.32–2.96 Å. Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.08 Å) and two longer (2.13 Å) Zr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Eu2+ and two equivalent Zr4+ atoms to form a mixture of distorted face, edge, and corner-sharing OEu4Zr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to five equivalent Eu2+ and one Zr4+ atom.
DOI: 10.17188/1676899
title: Materials Data on Nd2NbInO7 by Materials Project

description: Nd2NbInO7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to eight O2- atoms to form distorted NdO8 hexagonal bipyramids that share edges with two equivalent NdO8 hexagonal bipyramids, edges with two equivalent InO6 octahedra, and edges with four equivalent NbO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.29–2.76 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.63 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent InO6 octahedra, and edges with four equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–52°. There are four shorter (2.01 Å) and two longer (2.03 Å) Nb–O bond lengths. In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with two equivalent InO6 octahedra, corners with four equivalent NbO6 octahedra, and edges with two equivalent NdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–60°. There are two shorter (2.16 Å) and four longer (2.21 Å) In–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nd3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent In3+ atoms to form ONd2In2 tetrahedra that share corners with six ONd2In2 tetrahedra and an edgeedge with one ONd4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+, one Nb5+, and one In3+ atom. In the fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra.
DOI: 10.17188/1676900
title: Materials Data on BaYMnCoO5 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: 10.17188/1676901
title: Materials Data on Li4GeS4 by Materials Project

description: Li4GeS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra, corners with six LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.33–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra, corners with six LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.46 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four LiS4 tetrahedra, corners with four equivalent GeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.60 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–3.15 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with twelve LiS4 tetrahedra. There are a spread of Ge–S bond distances ranging from 2.22–2.26 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a tetrahedral geometry to three Li1+ and one Ge4+ atom.
DOI: 10.17188/1676902
title: Materials Data on V2Zn2O7 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: 10.17188/1676903
title: Materials Data on BaCdPF by Materials Project

description: BaFCdP is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba2+ is bonded in a 4-coordinate geometry to four equivalent P3- and four equivalent F1- atoms. All Ba–P bond lengths are 3.51 Å. All Ba–F bond lengths are 2.68 Å. Cd2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing CdP4 tetrahedra. All Cd–P bond lengths are 2.74 Å. P3- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Cd2+ atoms. F1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra.
DOI: 10.17188/1676904
title: Materials Data on Zr2Ni7 by Materials Project

description: Zr2Ni7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to fourteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.71–2.89 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to fourteen Ni atoms. There are a spread of Zr–Ni bond distances ranging from 2.72–2.90 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Zr and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.40–2.72 Å. In the second Ni site, Ni is bonded to four Zr and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiZr4Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.34–2.49 Å. In the third Ni site, Ni is bonded to four Zr and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiZr4Ni8 cuboctahedra. Both Ni–Ni bond lengths are 2.48 Å. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to four equivalent Zr and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.43–2.73 Å.
DOI: 10.17188/1676905
title: Materials Data on La3SbO7 by Materials Project

description: La3SbO7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.45–3.01 Å. In the second La3+ site, La3+ is bonded to seven O2- atoms to form distorted LaO7 pentagonal bipyramids that share corners with two equivalent SbO6 octahedra, corners with three equivalent LaO7 pentagonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with two equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of La–O bond distances ranging from 2.36–2.74 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent LaO7 pentagonal bipyramids, and edges with four equivalent LaO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–O bond distances ranging from 2.01–2.05 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra.