cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1677875
title: Materials Data on BaSr4(FeO2)5 by Materials Project

description: BaSr4(FeO2)5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–2.82 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.73 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the second Fe2+ site, Fe2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. All Fe–O bond lengths are 2.04 Å. In the third Fe2+ site, Fe2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Fe–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two Fe2+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four equivalent Sr2+ and two equivalent Fe2+ atoms to form a mixture of corner, edge, and face-sharing OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to four Sr2+ and two Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OBa2Sr2Fe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourth O2- site, O2- is bonded to one Ba2+, three Sr2+, and two equivalent Fe2+ atoms to form distorted OBaSr3Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fifth O2- site, O2- is bonded to four Sr2+ and two equivalent Fe2+ atoms to form distorted OSr4Fe2 octahedra that share corners with fourteen OBa2Sr2Fe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the sixth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Fe2+ atoms to form distorted OBa2Sr2Fe2 octahedra that share corners with fourteen OSr4Fe2 octahedra, edges with four equivalent OBaSr3Fe2 octahedra, and faces with four equivalent OBa2Sr2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1677876
title: Materials Data on K2NdCuCl6 by Materials Project

description: K2NdCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent NdCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All K–Cl bond lengths are 3.72 Å. Nd3+ is bonded to six equivalent Cl1- atoms to form NdCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Cl bond lengths are 2.72 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent NdCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Nd3+, and one Cu1+ atom.
DOI: 10.17188/1677877
title: Materials Data on LiVOF2 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: 10.17188/1677878
title: Materials Data on Eu3(Ga2Ge3)2 by Materials Project

description: Eu3(Ga2Ge3)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 1-coordinate geometry to seven Ga and eight Ge atoms. There are a spread of Eu–Ga bond distances ranging from 3.25–3.83 Å. There are a spread of Eu–Ge bond distances ranging from 2.97–3.61 Å. In the second Eu site, Eu is bonded in a 10-coordinate geometry to five Ga and eight Ge atoms. There are a spread of Eu–Ga bond distances ranging from 3.01–3.56 Å. There are a spread of Eu–Ge bond distances ranging from 3.18–3.64 Å. In the third Eu site, Eu is bonded in a 6-coordinate geometry to six Ga and eight Ge atoms. There are a spread of Eu–Ga bond distances ranging from 3.29–3.59 Å. There are a spread of Eu–Ge bond distances ranging from 3.03–3.67 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 7-coordinate geometry to three Eu and four Ge atoms. There are a spread of Ga–Ge bond distances ranging from 2.50–2.63 Å. In the second Ga site, Ga is bonded to five Eu and four Ge atoms to form a mixture of distorted face and edge-sharing GaEu5Ge4 tetrahedra. There are one shorter (2.57 Å) and three longer (2.59 Å) Ga–Ge bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to five Eu and four Ge atoms. There are three shorter (2.58 Å) and one longer (2.61 Å) Ga–Ge bond lengths. In the fourth Ga site, Ga is bonded in a 4-coordinate geometry to five Eu and four Ge atoms. There are a spread of Ga–Ge bond distances ranging from 2.58–2.69 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to four Eu, two equivalent Ga, and one Ge atom. The Ge–Ge bond length is 2.52 Å. In the second Ge site, Ge is bonded in a 4-coordinate geometry to four Eu and four Ga atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Eu, three Ga, and one Ge atom. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to six Eu, two Ga, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the fifth Ge site, Ge is bonded in a 3-coordinate geometry to three Eu, three Ga, and one Ge atom. The Ge–Ge bond length is 2.50 Å. In the sixth Ge site, Ge is bonded in a 7-coordinate geometry to three equivalent Eu, two Ga, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.50 Å.
DOI: 10.17188/1677879
title: Materials Data on Tb2Cu(GeO4)2 by Materials Project

description: Tb2Cu(GeO4)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.26–2.82 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.75 Å. Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.66 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. All Ge–O bond lengths are 1.79 Å. In the second Ge4+ site, Ge4+ is bonded to five O2- atoms to form corner-sharing GeO5 trigonal bipyramids. There are a spread of Ge–O bond distances ranging from 1.78–1.96 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.80 Å) Ge–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ge4+ atom. In the second O2- site, O2- is bonded to two Tb3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OTb2CuGe trigonal pyramids. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Tb3+, two equivalent Cu2+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+, one Cu2+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ge4+ atom. In the sixth O2- site, O2- is bonded to two Tb3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OTb2CuGe trigonal pyramids. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Tb3+ and two Ge4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded to two Tb3+, one Cu2+, and one Ge4+ atom to form a mixture of distorted corner and edge-sharing OTb2CuGe trigonal pyramids.
DOI: 10.17188/1677880
title: Materials Data on Li4CrFe3O8 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: 10.17188/1677881
title: Materials Data on MnH4(CO3)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: 10.17188/1677882
title: Materials Data on K2NaLuCl6 by Materials Project

description: K2NaLuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent LuCl6 octahedra. All K–Cl bond lengths are 3.75 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent LuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.74 Å. Lu3+ is bonded to six equivalent Cl1- atoms to form LuCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–Cl bond lengths are 2.57 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Na1+, and one Lu3+ atom.
DOI: 10.17188/1677884
title: Materials Data on Eu2Hf2(MoO4)7 by Materials Project

description: Eu2Hf2(MoO4)7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Eu3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.51 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Hf–O bond distances ranging from 2.06–2.12 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Mo–O bond distances ranging from 1.75–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 16–35°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one HfO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent HfO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There is two shorter (1.76 Å) and two longer (1.84 Å) Mo–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a linear geometry to one Hf4+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Hf4+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Eu3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Eu3+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Eu3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one Mo6+ atom.
DOI: 10.17188/1677885
title: Materials Data on Li(CrS2)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: 10.17188/1677886
title: Materials Data on Li2NiP2O7 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: 10.17188/1677887
title: Materials Data on Fe(CO)6 by Materials Project

description: FeO2(C)4(CO2)2 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of four carbon dioxide molecules; two C ribbons oriented in the (1, 0, 0) direction; and two FeO2 ribbons oriented in the (1, 0, 0) direction. In each C ribbon, C+1.50+ is bonded in a distorted linear geometry to two equivalent C+1.50+ atoms. There is one shorter (1.25 Å) and one longer (1.35 Å) C–C bond length. In each FeO2 ribbon, Fe3+ is bonded in a linear geometry to two equivalent O2- atoms. Both Fe–O bond lengths are 1.91 Å. O2- is bonded in a distorted linear geometry to one Fe3+ and one O2- atom. The O–O bond length is 1.38 Å.
DOI: 10.17188/1677888
title: Materials Data on CdNO5 by Materials Project

description: CdNO5 crystallizes in the orthorhombic Pbcm space group. The structure is two-dimensional and consists of two CdNO5 sheets oriented in the (0, 0, 1) direction. Cd is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cd–O bond distances ranging from 2.25–2.47 Å. N is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.23 Å) and one longer (1.39 Å) N–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Cd and one O atom. The O–O bond length is 1.35 Å. In the second O site, O is bonded in a trigonal planar geometry to two equivalent Cd and one N atom. In the third O site, O is bonded in a single-bond geometry to one N atom.
DOI: 10.17188/1677889
title: Materials Data on NaCeTi2O6 by Materials Project

description: NaCeTi2O6 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Na1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.39 Å) and six longer (2.76 Å) Na–O bond lengths. Ce3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are three shorter (2.33 Å) and six longer (2.75 Å) Ce–O bond lengths. Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–24°. There is three shorter (1.95 Å) and three longer (1.99 Å) Ti–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, two equivalent Ce3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Na1+, one Ce3+, and two equivalent Ti4+ atoms.
DOI: 10.17188/1677890
title: Materials Data on Rb6ReN4 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: 10.17188/1677891
title: Materials Data on CeTl2InSe4 by Materials Project

description: CeTl2InSe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Ce3+ is bonded to four equivalent Se2- atoms to form distorted CeSe4 tetrahedra that share edges with two equivalent InSe4 tetrahedra. All Ce–Se bond lengths are 2.92 Å. Tl1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.36 Å) and four longer (3.57 Å) Tl–Se bond lengths. In3+ is bonded to four equivalent Se2- atoms to form InSe4 tetrahedra that share edges with two equivalent CeSe4 tetrahedra. All In–Se bond lengths are 2.65 Å. Se2- is bonded in a 2-coordinate geometry to one Ce3+, four equivalent Tl1+, and one In3+ atom.
DOI: 10.17188/1677892
title: Materials Data on LiMn2O3 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: 10.17188/1677893
title: Materials Data on CeSiPt3 by Materials Project

description: CePt3Si crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one CePt3Si sheet oriented in the (0, 0, 1) direction. Ce3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Ce–Si bond lengths are 3.26 Å. There are two inequivalent Pt+0.33+ sites. In the first Pt+0.33+ site, Pt+0.33+ is bonded in a bent 120 degrees geometry to two equivalent Si4- atoms. Both Pt–Si bond lengths are 2.41 Å. In the second Pt+0.33+ site, Pt+0.33+ is bonded in a single-bond geometry to one Si4- atom. The Pt–Si bond length is 2.31 Å. Si4- is bonded in a 5-coordinate geometry to four equivalent Ce3+ and five Pt+0.33+ atoms.
DOI: 10.17188/1677894
title: Materials Data on VCr by Materials Project

description: CrV is Tungsten-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Cr atoms. All V–V bond lengths are 2.53 Å. All V–Cr bond lengths are 2.51 Å. Cr is bonded in a distorted body-centered cubic geometry to four equivalent V and four equivalent Cr atoms. All Cr–Cr bond lengths are 2.53 Å.
DOI: 10.17188/1677895
title: Materials Data on NdZr3F15 by Materials Project

description: NdZr3F15 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Nd–F bond distances ranging from 2.36–2.45 Å. Zr4+ is bonded to seven F1- atoms to form corner-sharing ZrF7 pentagonal bipyramids. There are a spread of Zr–F bond distances ranging from 2.01–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Nd3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to one Nd3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a linear geometry to one Nd3+ and one Zr4+ atom.
DOI: 10.17188/1677897
title: Materials Data on Sr2Gd(FeO3)3 by Materials Project

description: Sr2Gd(FeO3)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.05 Å. Gd is bonded in a 12-coordinate geometry to five O atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.47 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–27°. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–18°. There is four shorter (1.97 Å) and two longer (1.98 Å) Fe–O bond length. There are five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Gd, and two equivalent Fe atoms. In the second O site, O is bonded in a 6-coordinate geometry to three equivalent Sr and two Fe atoms. In the third O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one Gd, and two equivalent Fe atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr and two Fe atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to three equivalent Sr, one Gd, and two Fe atoms.
DOI: 10.17188/1677898
title: Materials Data on Ca2CrWO6 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