cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278168
title: Materials Data on TiCdF6 by Materials Project

description: TiCdF6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent CdF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Ti–F bond lengths are 1.90 Å. Cd2+ is bonded to six equivalent F1- atoms to form CdF6 octahedra that share corners with six equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 38°. All Cd–F bond lengths are 2.26 Å. F1- is bonded in a bent 150 degrees geometry to one Ti4+ and one Cd2+ atom.
DOI: 10.17188/1278169
title: Materials Data on Pr2Ga by Materials Project

description: Pr2Ga is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to five equivalent Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.20–3.72 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to five equivalent Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.23–3.49 Å. Ga is bonded in a 10-coordinate geometry to ten Pr atoms.
DOI: 10.17188/1278170
title: Materials Data on Cs2NbAgS4 by Materials Project

description: Cs2NbAgS4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cs1+ is bonded to eight equivalent S2- atoms to form distorted CsS8 hexagonal bipyramids that share corners with four equivalent CsS8 hexagonal bipyramids, corners with two equivalent NbS4 tetrahedra, corners with four equivalent AgS4 tetrahedra, edges with six equivalent CsS8 hexagonal bipyramids, edges with two equivalent AgS4 tetrahedra, edges with three equivalent NbS4 tetrahedra, and faces with two equivalent CsS8 hexagonal bipyramids. There are a spread of Cs–S bond distances ranging from 3.62–3.95 Å. Nb5+ is bonded to four equivalent S2- atoms to form NbS4 tetrahedra that share corners with four equivalent CsS8 hexagonal bipyramids, edges with six equivalent CsS8 hexagonal bipyramids, and edges with two equivalent AgS4 tetrahedra. All Nb–S bond lengths are 2.31 Å. Ag1+ is bonded to four equivalent S2- atoms to form AgS4 tetrahedra that share corners with eight equivalent CsS8 hexagonal bipyramids, edges with four equivalent CsS8 hexagonal bipyramids, and edges with two equivalent NbS4 tetrahedra. All Ag–S bond lengths are 2.57 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Nb5+, and one Ag1+ atom.
DOI: 10.17188/1278172
title: Materials Data on FeSbPt by Materials Project

description: FePtSb is Ilmenite-like structured and crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to three equivalent Pt2- and one Sb1- atom to form distorted FeSbPt3 tetrahedra that share corners with three equivalent PtFe3Sb3 octahedra, corners with nine SbFePt3 tetrahedra, and corners with six equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 76°. All Fe–Pt bond lengths are 2.43 Å. The Fe–Sb bond length is 2.51 Å. In the second Fe3+ site, Fe3+ is bonded to three Pt2- and one Sb1- atom to form distorted FeSbPt3 trigonal pyramids that share corners with three PtFe3Sb3 octahedra, corners with two equivalent FeSbPt3 tetrahedra, corners with nine SbFePt3 tetrahedra, and corners with four equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 78–80°. There are two shorter (2.48 Å) and one longer (2.49 Å) Fe–Pt bond lengths. The Fe–Sb bond length is 2.66 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three Fe3+ and three Sb1- atoms to form PtFe3Sb3 octahedra that share corners with twelve PtFe3Sb3 octahedra, a cornercorner with one FeSbPt3 tetrahedra, corners with three SbFePt3 tetrahedra, and corners with two equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Pt–Sb bond distances ranging from 2.71–2.76 Å. In the second Pt2- site, Pt2- is bonded to three equivalent Fe3+ and three equivalent Sb1- atoms to form PtFe3Sb3 octahedra that share corners with twelve equivalent PtFe3Sb3 octahedra, corners with three equivalent SbFePt3 tetrahedra, and corners with three equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedra tilt angles range from 61–65°. All Pt–Sb bond lengths are 2.71 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded to one Fe3+ and three Pt2- atoms to form distorted SbFePt3 tetrahedra that share corners with three PtFe3Sb3 octahedra, corners with two equivalent FeSbPt3 tetrahedra, corners with six SbFePt3 tetrahedra, and corners with seven equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 81°. In the second Sb1- site, Sb1- is bonded to one Fe3+ and three equivalent Pt2- atoms to form distorted SbFePt3 tetrahedra that share corners with three equivalent PtFe3Sb3 octahedra, corners with three equivalent FeSbPt3 tetrahedra, corners with six equivalent SbFePt3 tetrahedra, and corners with six equivalent FeSbPt3 trigonal pyramids. The corner-sharing octahedral tilt angles are 79°.
DOI: 10.17188/1278173
title: Materials Data on Nb5As3 by Materials Project

description: Nb5As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Nb sites. In the first Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.56–2.68 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.65–2.90 Å. In the third Nb site, Nb is bonded in a distorted rectangular see-saw-like geometry to four As atoms. There are a spread of Nb–As bond distances ranging from 2.61–2.81 Å. In the fourth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.66–2.89 Å. In the fifth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.58–2.72 Å. In the sixth Nb site, Nb is bonded in a 4-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.69–3.09 Å. In the seventh Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.61–2.86 Å. In the eighth Nb site, Nb is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Nb–As bond distances ranging from 2.64–2.82 Å. In the ninth Nb site, Nb is bonded to five As atoms to form distorted edge-sharing NbAs5 trigonal bipyramids. There are a spread of Nb–As bond distances ranging from 2.59–2.65 Å. In the tenth Nb site, Nb is bonded in a 4-coordinate geometry to four As atoms. There are a spread of Nb–As bond distances ranging from 2.59–2.74 Å. There are six inequivalent As sites. In the first As site, As is bonded in a 7-coordinate geometry to seven Nb atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Nb atoms. In the third As site, As is bonded in a 9-coordinate geometry to nine Nb atoms. In the fourth As site, As is bonded in a 8-coordinate geometry to eight Nb atoms. In the fifth As site, As is bonded to seven Nb atoms to form distorted edge-sharing AsNb7 pentagonal bipyramids. In the sixth As site, As is bonded in a 8-coordinate geometry to eight Nb atoms.
DOI: 10.17188/1278174
title: Materials Data on GdInRh by Materials Project

description: GdRhIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Rh and six equivalent In atoms. There are four shorter (3.04 Å) and one longer (3.10 Å) Gd–Rh bond lengths. There are two shorter (3.24 Å) and four longer (3.36 Å) Gd–In bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent In atoms. All Rh–In bond lengths are 2.77 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent In atoms. All Rh–In bond lengths are 2.88 Å. In is bonded in a 4-coordinate geometry to six equivalent Gd and four Rh atoms.
DOI: 10.17188/1278175
title: Materials Data on Ce3Si2Rh3 by Materials Project

description: Ce3Rh3Si2 is gamma CuTi-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to five Rh and four equivalent Si atoms. There are a spread of Ce–Rh bond distances ranging from 2.86–3.25 Å. There are two shorter (3.06 Å) and two longer (3.14 Å) Ce–Si bond lengths. In the second Ce site, Ce is bonded in a 5-coordinate geometry to six Rh and three equivalent Si atoms. There are a spread of Ce–Rh bond distances ranging from 2.96–3.30 Å. There are a spread of Ce–Si bond distances ranging from 3.06–3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to five Ce and three equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.47 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to seven Ce and two equivalent Si atoms. Both Rh–Si bond lengths are 2.60 Å. Si is bonded in a 9-coordinate geometry to five Ce and four Rh atoms.
DOI: 10.17188/1278176
title: Materials Data on Co3C10ClO9 (SG: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: 10.17188/1278177
title: Materials Data on Ti2Ag2P2S11 by Materials Project

description: Ti2Ag2P2S11 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ti2Ag2P2S11 sheets oriented in the (0, 0, 1) direction. Ti4+ is bonded to seven S2- atoms to form distorted TiS7 pentagonal bipyramids that share an edgeedge with one TiS7 pentagonal bipyramid, edges with two PS4 tetrahedra, and a faceface with one TiS7 pentagonal bipyramid. There are a spread of Ti–S bond distances ranging from 2.32–2.65 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.59–2.87 Å. In the second Ag2+ site, Ag2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.62–2.77 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent TiS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent TiS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.03–2.09 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag2+ and one P5+ atom. In the third S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one S2- atom. The S–S bond length is 2.03 Å. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Ti4+ and one S2- atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+, one Ag2+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ag2+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Ti4+, one Ag2+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one P5+ atom. In the ninth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Ti4+ and one P5+ atom.
DOI: 10.17188/1278178
title: Materials Data on ReN2(OF4)2 by Materials Project

description: ReF8(NO)2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight nitroxyl molecules and four ReF8 clusters. In each ReF8 cluster, Re4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Re–F bond distances ranging from 1.93–1.99 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Re4+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Re4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Re4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Re4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Re4+ atom.
DOI: 10.17188/1278179
title: Materials Data on GaPt3 by Materials Project

description: Pt3Ga crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to eight Pt+0.67- and four equivalent Ga2+ atoms to form distorted PtGa4Pt8 cuboctahedra that share corners with twelve equivalent PtGa4Pt8 cuboctahedra, edges with eight equivalent GaPt12 cuboctahedra, faces with four equivalent GaPt12 cuboctahedra, and faces with six equivalent PtGa4Pt8 cuboctahedra. There are four shorter (2.80 Å) and four longer (2.81 Å) Pt–Pt bond lengths. All Pt–Ga bond lengths are 2.77 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a 12-coordinate geometry to eight Pt+0.67- and four equivalent Ga2+ atoms. All Pt–Pt bond lengths are 2.79 Å. There are two shorter (2.64 Å) and two longer (2.91 Å) Pt–Ga bond lengths. In the third Pt+0.67- site, Pt+0.67- is bonded in a distorted water-like geometry to four equivalent Pt+0.67- and four equivalent Ga2+ atoms. There are two shorter (2.62 Å) and two longer (3.04 Å) Pt–Ga bond lengths. Ga2+ is bonded to twelve Pt+0.67- atoms to form distorted GaPt12 cuboctahedra that share corners with twelve equivalent GaPt12 cuboctahedra, edges with eight equivalent PtGa4Pt8 cuboctahedra, faces with four equivalent PtGa4Pt8 cuboctahedra, and faces with six equivalent GaPt12 cuboctahedra.
DOI: 10.17188/1278180
title: Materials Data on Re3(TeBr)7 by Materials Project

description: Re3(TeBr)7 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Re3(TeBr)7 sheets oriented in the (0, 0, 1) direction. Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.70–2.72 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three equivalent Re7+ and four Br1- atoms. There are a spread of Te–Br bond distances ranging from 3.79–4.15 Å. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to one Re7+ and three Br1- atoms. There are a spread of Te–Br bond distances ranging from 2.56–3.34 Å. In the third Te2- site, Te2- is bonded in a 9-coordinate geometry to three equivalent Re7+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to two Te2- atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to two Te2- atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to nine Te2- atoms.
DOI: 10.17188/1278181
title: Materials Data on KTbF5 by Materials Project

description: KTbF5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.59–2.74 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.58–3.21 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.11 Å. There are three inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.24–2.38 Å. In the second Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.28–2.44 Å. In the third Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Tb–F bond distances ranging from 2.25–2.42 Å. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded to two K1+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the second F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Tb4+ atom. In the third F1- site, F1- is bonded in a linear geometry to two Tb4+ atoms. In the fourth F1- site, F1- is bonded to two K1+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Tb4+ atoms. In the sixth F1- site, F1- is bonded in a 1-coordinate geometry to two K1+, one Tb4+, and one F1- atom. The F–F bond length is 2.07 Å. In the seventh F1- site, F1- is bonded to two K1+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to two K1+ and one Tb4+ atom. In the ninth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, one Tb4+, and one F1- atom. In the tenth F1- site, F1- is bonded to two equivalent K1+ and two Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Tb4+ atoms. In the twelfth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Tb4+ atoms. In the thirteenth F1- site, F1- is bonded to two K1+ and two equivalent Tb4+ atoms to form a mixture of distorted corner and edge-sharing FK2Tb2 tetrahedra. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Tb4+ atom. In the fifteenth F1- site, F1- is bonded in a 2-coordinate geometry to three K1+, one Tb4+, and one F1- atom. The F–F bond length is 2.02 Å.
DOI: 10.17188/1278182
title: Materials Data on Gd4Au2O9 by Materials Project

description: Gd4Au2O9 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.31–2.53 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing GdO7 pentagonal bipyramids. There are a spread of Gd–O bond distances ranging from 2.32–2.58 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Au–O bond distances ranging from 2.01–2.07 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Gd3+ atoms to form a mixture of edge and corner-sharing OGd4 tetrahedra. In the second O2- site, O2- is bonded to three Gd3+ and one Au3+ atom to form distorted OGd3Au trigonal pyramids that share corners with seven OGd4 tetrahedra, corners with eight OGd3Au trigonal pyramids, an edgeedge with one OGd3Au tetrahedra, and edges with two OGd3Au trigonal pyramids. In the third O2- site, O2- is bonded to three Gd3+ and one Au3+ atom to form distorted OGd3Au tetrahedra that share corners with three OGd4 tetrahedra, corners with ten OGd3Au trigonal pyramids, an edgeedge with one OGd4 tetrahedra, and edges with three OGd3Au trigonal pyramids. In the fourth O2- site, O2- is bonded to three Gd3+ and one Au3+ atom to form a mixture of distorted edge and corner-sharing OGd3Au trigonal pyramids. In the fifth O2- site, O2- is bonded to three Gd3+ and one Au3+ atom to form distorted OGd3Au trigonal pyramids that share corners with six OGd4 tetrahedra, corners with nine OGd3Au trigonal pyramids, an edgeedge with one OGd3Au tetrahedra, and edges with two OGd3Au trigonal pyramids.
DOI: 10.17188/1278183
title: Materials Data on Ca2FeWO6 by Materials Project

description: Ca2WFeO6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.47–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.82 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of W–O bond distances ranging from 1.90–1.97 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of W–O bond distances ranging from 1.97–2.04 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Fe–O bond distances ranging from 1.96–2.07 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Fe–O bond distances ranging from 2.01–2.14 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one W6+, and one Fe2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ca2+, one W6+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Fe2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one W6+, and one Fe2+ atom.