cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653533
title: Materials Data on Th5OF19 by Materials Project

description: Th5OF19 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 9-coordinate geometry to one O and eight F atoms. The Th–O bond length is 2.19 Å. There are a spread of Th–F bond distances ranging from 2.29–2.55 Å. In the second Th site, Th is bonded in a 10-coordinate geometry to ten F atoms. There are a spread of Th–F bond distances ranging from 2.17–2.65 Å. In the third Th site, Th is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Th–F bond distances ranging from 2.24–2.53 Å. O is bonded in a single-bond geometry to one Th atom. There are eight inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two equivalent Th atoms. In the second F site, F is bonded in a linear geometry to two equivalent Th atoms. In the third F site, F is bonded in a distorted trigonal planar geometry to three Th atoms. In the fourth F site, F is bonded in a distorted linear geometry to two Th atoms. In the fifth F site, F is bonded in a distorted linear geometry to two Th atoms. In the sixth F site, F is bonded in a bent 120 degrees geometry to two equivalent Th atoms. In the seventh F site, F is bonded in a trigonal planar geometry to three Th atoms. In the eighth F site, F is bonded in a trigonal planar geometry to three Th atoms.
DOI: 10.17188/1653534
title: Materials Data on K3VO8 by Materials Project

description: K3VO8 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 4-coordinate geometry to twelve O atoms. There are a spread of K–O bond distances ranging from 2.70–3.20 Å. In the second K site, K is bonded to eight O atoms to form KO8 hexagonal bipyramids that share corners with four equivalent VO8 hexagonal bipyramids, corners with four equivalent OK3VO trigonal bipyramids, and edges with two equivalent VO8 hexagonal bipyramids. There are four shorter (2.79 Å) and four longer (2.84 Å) K–O bond lengths. V is bonded to eight O atoms to form distorted VO8 hexagonal bipyramids that share corners with four equivalent KO8 hexagonal bipyramids, corners with four equivalent OK3VO trigonal bipyramids, and edges with two equivalent KO8 hexagonal bipyramids. There is four shorter (1.93 Å) and four longer (1.98 Å) V–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to five K, one V, and one O atom. The O–O bond length is 1.47 Å. In the second O site, O is bonded to three K, one V, and one O atom to form distorted OK3VO trigonal bipyramids that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one VO8 hexagonal bipyramid, corners with ten equivalent OK3VO trigonal bipyramids, and an edgeedge with one OK3VO trigonal bipyramid.
DOI: 10.17188/1653536
title: Materials Data on V2OF5 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: 10.17188/1653538
title: Materials Data on PrAlRh by Materials Project

description: PrRhAl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 5-coordinate geometry to five equivalent Rh atoms. There are a spread of Pr–Rh bond distances ranging from 2.96–3.13 Å. Rh is bonded in a 9-coordinate geometry to five equivalent Pr and four equivalent Al atoms. There are a spread of Rh–Al bond distances ranging from 2.61–2.81 Å. Al is bonded to four equivalent Rh atoms to form a mixture of distorted edge and corner-sharing AlRh4 tetrahedra.
DOI: 10.17188/1653539
title: Materials Data on LaMg14Sb by Materials Project

description: Mg14LaSb crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent La atoms to form MgLa2Mg10 cuboctahedra that share corners with four equivalent SbMg12 cuboctahedra, corners with fourteen MgLa2Mg10 cuboctahedra, edges with two equivalent LaMg12 cuboctahedra, edges with sixteen MgLa2Mg10 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, and faces with eighteen MgLa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.32 Å. Both Mg–La bond lengths are 3.24 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sb atoms to form distorted MgMg10Sb2 cuboctahedra that share corners with four equivalent LaMg12 cuboctahedra, corners with fourteen MgLa2Mg10 cuboctahedra, edges with two equivalent SbMg12 cuboctahedra, edges with sixteen MgMg10Sb2 cuboctahedra, faces with two equivalent SbMg12 cuboctahedra, and faces with eighteen MgLa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.22–3.31 Å. Both Mg–Sb bond lengths are 3.24 Å. In the third Mg site, Mg is bonded to ten Mg, one La, and one Sb atom to form distorted MgLaMg10Sb cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent LaMg12 cuboctahedra, edges with two equivalent SbMg12 cuboctahedra, edges with fourteen MgLa2Mg10 cuboctahedra, a faceface with one LaMg12 cuboctahedra, a faceface with one SbMg12 cuboctahedra, and faces with eighteen MgLa2Mg10 cuboctahedra. There are two shorter (3.24 Å) and four longer (3.25 Å) Mg–Mg bond lengths. The Mg–La bond length is 3.31 Å. The Mg–Sb bond length is 3.25 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with eighteen MgLa2Mg10 cuboctahedra, faces with three equivalent LaMg12 cuboctahedra, faces with three equivalent SbMg12 cuboctahedra, and faces with fourteen MgLa2Mg10 cuboctahedra. La is bonded to twelve Mg atoms to form LaMg12 cuboctahedra that share corners with six equivalent LaMg12 cuboctahedra, corners with twelve equivalent MgMg10Sb2 cuboctahedra, edges with eighteen MgLa2Mg10 cuboctahedra, faces with two equivalent SbMg12 cuboctahedra, and faces with eighteen MgLa2Mg10 cuboctahedra. Sb is bonded to twelve Mg atoms to form SbMg12 cuboctahedra that share corners with six equivalent SbMg12 cuboctahedra, corners with twelve equivalent MgLa2Mg10 cuboctahedra, edges with eighteen MgMg10Sb2 cuboctahedra, faces with two equivalent LaMg12 cuboctahedra, and faces with eighteen MgMg10Sb2 cuboctahedra.
DOI: 10.17188/1653540
title: Materials Data on DyErRh2 by Materials Project

description: ErDyRh2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Er–Rh bond lengths are 2.96 Å. Dy is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Dy–Rh bond lengths are 2.96 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Dy atoms.
DOI: 10.17188/1653541
title: Materials Data on Gd2ZrSe5 by Materials Project

description: Gd2ZrSe5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Gd–Se bond distances ranging from 2.97–3.14 Å. Zr4+ is bonded to seven Se2- atoms to form distorted edge-sharing ZrSe7 pentagonal bipyramids. There are a spread of Zr–Se bond distances ranging from 2.66–2.85 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Gd3+ and two equivalent Zr4+ atoms to form distorted SeGd2Zr2 trigonal pyramids that share corners with four equivalent SeGd4Zr square pyramids, corners with four SeGd4Zr trigonal bipyramids, corners with six equivalent SeGd2Zr2 trigonal pyramids, an edgeedge with one SeGd4Zr square pyramid, edges with four SeGd4Zr trigonal bipyramids, and an edgeedge with one SeGd2Zr2 trigonal pyramid. In the second Se2- site, Se2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form distorted SeGd4Zr trigonal bipyramids that share corners with five equivalent SeGd4Zr square pyramids, corners with five SeGd4Zr trigonal bipyramids, corners with four equivalent SeGd2Zr2 trigonal pyramids, edges with two equivalent SeGd4Zr square pyramids, edges with four equivalent SeGd4Zr trigonal bipyramids, and edges with four equivalent SeGd2Zr2 trigonal pyramids. In the third Se2- site, Se2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form SeGd4Zr square pyramids that share corners with nine SeGd4Zr trigonal bipyramids, corners with eight equivalent SeGd2Zr2 trigonal pyramids, edges with two equivalent SeGd4Zr square pyramids, edges with three SeGd4Zr trigonal bipyramids, edges with two equivalent SeGd2Zr2 trigonal pyramids, and a faceface with one SeGd4Zr trigonal bipyramid. In the fourth Se2- site, Se2- is bonded to four equivalent Gd3+ and one Zr4+ atom to form distorted SeGd4Zr trigonal bipyramids that share corners with four equivalent SeGd4Zr square pyramids, corners with five SeGd4Zr trigonal bipyramids, corners with four equivalent SeGd2Zr2 trigonal pyramids, an edgeedge with one SeGd4Zr square pyramid, edges with four equivalent SeGd4Zr trigonal bipyramids, edges with four equivalent SeGd2Zr2 trigonal pyramids, and a faceface with one SeGd4Zr square pyramid.
DOI: 10.17188/1653542
title: Materials Data on BaZn2Si2O7 by Materials Project

description: BaZn2Si2O7 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded to five O2- atoms to form distorted BaO5 square pyramids that share corners with four equivalent ZnO4 tetrahedra and corners with six equivalent SiO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.67–2.84 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent BaO5 square pyramids, corners with two equivalent ZnO4 tetrahedra, and corners with four equivalent SiO4 tetrahedra. There is two shorter (1.98 Å) and two longer (2.01 Å) Zn–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent BaO5 square pyramids, a cornercorner with one SiO4 tetrahedra, and corners with four equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Zn2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one Zn2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Zn2+ and one Si4+ atom.
DOI: 10.17188/1653543
title: Materials Data on CaCrBiO5 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: 10.17188/1653544
title: Materials Data on NaNiPO11 by Materials Project

description: NaNiO7PO4 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional and consists of two phosphoric acid molecules and one NaNiO7 framework. In the NaNiO7 framework, Na is bonded to six O atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.28 Å) and two longer (2.44 Å) Na–O bond lengths. Ni is bonded to six O atoms to form NiO6 octahedra that share edges with two equivalent NaO6 octahedra. All Ni–O bond lengths are 1.83 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Ni atom. In the second O site, O is bonded in a water-like geometry to one Na and one Ni atom. In the third O site, O is bonded in a linear geometry to two equivalent Na atoms.
DOI: 10.17188/1653545
title: Materials Data on W2O7 by Materials Project

description: W2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. W is bonded in a distorted body-centered cubic geometry to eight O atoms. There are six shorter (2.01 Å) and two longer (2.21 Å) W–O bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent W atoms. In the second O site, O is bonded to four equivalent W atoms to form corner-sharing OW4 tetrahedra.
DOI: 10.17188/1653546
title: Materials Data on K3EuCl6 by Materials Project

description: (K)2KEuCl6 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight potassium molecules and one KEuCl6 framework. In the KEuCl6 framework, K1+ is bonded to six equivalent Cl1- atoms to form KCl6 octahedra that share corners with six equivalent EuCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–Cl bond lengths are 2.98 Å. Eu3+ is bonded to six equivalent Cl1- atoms to form EuCl6 octahedra that share corners with six equivalent KCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Eu–Cl bond lengths are 2.70 Å. Cl1- is bonded in a linear geometry to one K1+ and one Eu3+ atom.
DOI: 10.17188/1653547
title: Materials Data on La2Ti3NiO10 by Materials Project

description: La2Ti3NiO10 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. La3+ is bonded to twelve O2- atoms to form distorted LaO12 cuboctahedra that share corners with eight equivalent LaO12 cuboctahedra, faces with five equivalent LaO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.51–2.92 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There is four shorter (1.93 Å) and two longer (1.95 Å) Ti–O bond length. Ni2+ is bonded to four equivalent O2- atoms to form distorted corner-sharing NiO4 trigonal pyramids. All Ni–O bond lengths are 2.03 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Ni2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to four equivalent La3+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1653548
title: Materials Data on In2Te3 by Materials Project

description: In2Te3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. In3+ is bonded to four Te2- atoms to form corner-sharing InTe4 tetrahedra. There are a spread of In–Te bond distances ranging from 2.76–2.89 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a trigonal non-coplanar geometry to three equivalent In3+ atoms. In the second Te2- site, Te2- is bonded in a water-like geometry to two equivalent In3+ atoms.
DOI: 10.17188/1653549
title: Materials Data on NpGa4 by Materials Project

description: NpGa4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Np is bonded in a 9-coordinate geometry to thirteen Ga atoms. There are a spread of Np–Ga bond distances ranging from 3.03–3.14 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to three equivalent Np and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–3.05 Å. In the second Ga site, Ga is bonded in a 12-coordinate geometry to four equivalent Np and eight Ga atoms. There are four shorter (3.06 Å) and two longer (3.14 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Np and ten Ga atoms.
DOI: 10.17188/1653550
title: Materials Data on Ca3(NbN2)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: 10.17188/1653551
title: Materials Data on K3SnSb3 by Materials Project

description: K3SnSb3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Sb+2.33- atoms to form a mixture of distorted edge and corner-sharing KSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of K–Sb bond distances ranging from 3.66–3.98 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to five Sb+2.33- atoms. There are a spread of K–Sb bond distances ranging from 3.66–4.05 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.33- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.92 Å. Sn4+ is bonded in a distorted trigonal non-coplanar geometry to three Sb+2.33- atoms. There are two shorter (2.92 Å) and one longer (2.96 Å) Sn–Sb bond lengths. There are three inequivalent Sb+2.33- sites. In the first Sb+2.33- site, Sb+2.33- is bonded in a 8-coordinate geometry to six K1+ and two equivalent Sb+2.33- atoms. Both Sb–Sb bond lengths are 2.90 Å. In the second Sb+2.33- site, Sb+2.33- is bonded in a 7-coordinate geometry to six K1+ and two equivalent Sn4+ atoms. In the third Sb+2.33- site, Sb+2.33- is bonded in a 6-coordinate geometry to five K1+, one Sn4+, and two equivalent Sb+2.33- atoms.
DOI: 10.17188/1653552
title: Materials Data on Li2Fe2P4H3O16 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: 10.17188/1653553
title: Materials Data on CrInO3 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: 10.17188/1653554
title: Materials Data on NaLiMo(H2O3)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: 10.17188/1653555
title: Materials Data on EuYAl4 by Materials Project

description: EuYAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Al atoms. All Eu–Y bond lengths are 3.45 Å. All Eu–Al bond lengths are 3.30 Å. Y is bonded in a 12-coordinate geometry to four equivalent Eu and twelve equivalent Al atoms. All Y–Al bond lengths are 3.30 Å. Al is bonded to three equivalent Eu, three equivalent Y, and six equivalent Al atoms to form a mixture of edge, corner, and face-sharing AlEu3Y3Al6 cuboctahedra. There are three shorter (2.81 Å) and three longer (2.82 Å) Al–Al bond lengths.
DOI: 10.17188/1653556
title: Materials Data on Sr7RuN6 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: 10.17188/1653557
title: Materials Data on RbZrN3O11 by Materials Project

description: RbZrN3O11 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Rb is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Rb–O bond distances ranging from 3.05–3.43 Å. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.35 Å. There are two inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.25 Å) and one longer (1.27 Å) N–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Rb, one Zr, and one N atom. In the second O site, O is bonded in a single-bond geometry to two equivalent Rb and one N atom. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one Rb and one N atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Rb, one Zr, and one N atom.
DOI: 10.17188/1653558
title: Materials Data on Li2FeSiO4 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: 10.17188/1653559
title: Materials Data on Na6O by Materials Project

description: Na6O crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. there are eight inequivalent Na sites. In the first Na site, Na is bonded in a single-bond geometry to two equivalent Na and one O atom. Both Na–Na bond lengths are 3.76 Å. The Na–O bond length is 2.19 Å. In the second Na site, Na is bonded in a single-bond geometry to two Na and one O atom. There are one shorter (3.64 Å) and one longer (3.67 Å) Na–Na bond lengths. The Na–O bond length is 2.26 Å. In the third Na site, Na is bonded in a bent 150 degrees geometry to two equivalent Na and two equivalent O atoms. Both Na–Na bond lengths are 3.78 Å. Both Na–O bond lengths are 2.26 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight Na atoms. There are two shorter (3.58 Å) and two longer (3.69 Å) Na–Na bond lengths. In the fifth Na site, Na is bonded in a 8-coordinate geometry to eight Na atoms. There are two shorter (3.32 Å) and two longer (3.45 Å) Na–Na bond lengths. In the sixth Na site, Na is bonded in a single-bond geometry to three Na and one O atom. The Na–Na bond length is 3.71 Å. The Na–O bond length is 2.24 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight Na atoms. In the eighth Na site, Na is bonded in a single-bond geometry to one O atom. The Na–O bond length is 2.19 Å. There are two inequivalent O sites. In the first O site, O is bonded to five Na atoms to form distorted corner-sharing ONa5 square pyramids. In the second O site, O is bonded in a distorted trigonal bipyramidal geometry to five Na atoms.