cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1656224
title: Materials Data on KMgFe(PO4)2 by Materials Project

description: KMgFe(PO4)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.34 Å. Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.91 Å) and three longer (1.93 Å) Mg–O bond length. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four PO4 tetrahedra. There is one shorter (1.84 Å) and three longer (1.92 Å) Fe–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with three equivalent MgO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and corners with three equivalent FeO4 tetrahedra. There is one shorter (1.50 Å) and three longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to one Mg2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Fe3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one P5+ atom.
DOI: 10.17188/1656225
title: Materials Data on MgAg4(RuO3)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: 10.17188/1656227
title: Materials Data on VOF 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: 10.17188/1656228
title: Materials Data on Tb5Pb3 by Materials Project

description: Tb5Pb3 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 6-coordinate geometry to six equivalent Pb atoms. All Tb–Pb bond lengths are 3.25 Å. In the second Tb site, Tb is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Tb–Pb bond distances ranging from 3.12–3.63 Å. Pb is bonded in a 9-coordinate geometry to nine Tb atoms.
DOI: 10.17188/1656230
title: Materials Data on La2CrFeO6 by Materials Project

description: La2CrFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.07 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are two shorter (2.02 Å) and four longer (2.03 Å) Cr–O bond lengths. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are two shorter (2.02 Å) and four longer (2.03 Å) Fe–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent La3+, one Cr3+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Cr3+, and one Fe3+ atom.
DOI: 10.17188/1656231
title: Materials Data on V4AgO10 by Materials Project

description: V4AgO10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent V+4.75+ sites. In the first V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.51 Å. In the second V+4.75+ site, V+4.75+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.66–2.39 Å. In the third V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.67–1.99 Å. In the fourth V+4.75+ site, V+4.75+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.02 Å. Ag1+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.43–3.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.75+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.75+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.75+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.75+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V+4.75+ and two equivalent Ag1+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two equivalent Ag1+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and two equivalent Ag1+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one V+4.75+ and one Ag1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.75+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three V+4.75+ atoms.
DOI: 10.17188/1656232
title: Materials Data on Li4Cr3NiO8 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: 10.17188/1656233
title: Materials Data on LiV(PO4)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: 10.17188/1656234
title: Materials Data on Hf(GaFe)6 by Materials Project

description: Hf(FeGa)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Hf is bonded to twelve Fe and eight Ga atoms to form distorted HfGa8Fe12 hexagonal bipyramids that share corners with eight equivalent HfGa8Fe12 hexagonal bipyramids, faces with twenty-four FeHf2Ga6Fe4 cuboctahedra, and faces with two equivalent HfGa8Fe12 hexagonal bipyramids. There are four shorter (3.23 Å) and eight longer (3.25 Å) Hf–Fe bond lengths. There are a spread of Hf–Ga bond distances ranging from 2.78–2.93 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Hf, four equivalent Fe, and six Ga atoms to form distorted FeHf2Ga6Fe4 cuboctahedra that share corners with fourteen FeHf2Ga6Fe4 cuboctahedra, edges with seven FeHf2Ga6Fe4 cuboctahedra, faces with nine FeHf2Ga6Fe4 cuboctahedra, and faces with four equivalent HfGa8Fe12 hexagonal bipyramids. All Fe–Fe bond lengths are 2.49 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.60 Å. In the second Fe site, Fe is bonded to two equivalent Hf, four Fe, and six Ga atoms to form distorted FeHf2Ga6Fe4 cuboctahedra that share corners with fourteen FeHf2Ga6Fe4 cuboctahedra, edges with six FeHf2Ga6Fe4 cuboctahedra, faces with ten FeHf2Ga6Fe4 cuboctahedra, and faces with four equivalent HfGa8Fe12 hexagonal bipyramids. Both Fe–Fe bond lengths are 2.49 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.58 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 8-coordinate geometry to one Hf, six Fe, and one Ga atom. The Ga–Ga bond length is 2.84 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Hf, six Fe, and three Ga atoms. There are one shorter (2.74 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Hf, six Fe, and two equivalent Ga atoms.
DOI: 10.17188/1656237
title: Materials Data on Si(Ni3Se)2 by Materials Project

description: Si(Ni3Se)2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a rectangular see-saw-like geometry to four equivalent Si4- atoms. All Ni–Si bond lengths are 2.53 Å. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a distorted water-like geometry to two equivalent Si4- and two equivalent Se2- atoms. Both Ni–Si bond lengths are 2.48 Å. Both Ni–Se bond lengths are 2.33 Å. In the third Ni+1.33+ site, Ni+1.33+ is bonded in a 2-coordinate geometry to two equivalent Si4- and two equivalent Se2- atoms. Both Ni–Si bond lengths are 2.45 Å. Both Ni–Se bond lengths are 2.44 Å. In the fourth Ni+1.33+ site, Ni+1.33+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing NiSe5 square pyramids. There are one shorter (2.30 Å) and four longer (2.55 Å) Ni–Se bond lengths. Si4- is bonded to twelve Ni+1.33+ atoms to form a mixture of corner and face-sharing SiNi12 cuboctahedra. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Ni+1.33+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to eight Ni+1.33+ atoms.
DOI: 10.17188/1656239
title: Materials Data on TbFe2 by Materials Project

description: TbFe2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a distorted square co-planar geometry to four Fe atoms. There are a spread of Tb–Fe bond distances ranging from 2.60–2.63 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted linear geometry to two equivalent Tb atoms. In the second Fe site, Fe is bonded in a distorted linear geometry to two equivalent Tb atoms. In the third Fe site, Fe is bonded in a distorted linear geometry to two equivalent Tb atoms.
DOI: 10.17188/1656240
title: Materials Data on TaMn2N3 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: 10.17188/1656241
title: Materials Data on La4Ir by Materials Project

description: La4Ir is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight La4Ir clusters. La is bonded in a single-bond geometry to one Ir atom. The La–Ir bond length is 2.70 Å. Ir is bonded in a tetrahedral geometry to four equivalent La atoms.
DOI: 10.17188/1656242
title: Materials Data on Eu2MgS4 by Materials Project

description: MgEu2S4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to four S2- atoms to form MgS4 tetrahedra that share corners with six EuS6 octahedra and edges with three EuS6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Mg–S bond distances ranging from 2.40–2.49 Å. There are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded to six S2- atoms to form EuS6 octahedra that share corners with four equivalent EuS6 octahedra, corners with two equivalent MgS4 tetrahedra, edges with four EuS6 octahedra, and edges with two equivalent MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Eu–S bond distances ranging from 2.79–2.86 Å. In the second Eu3+ site, Eu3+ is bonded to six S2- atoms to form EuS6 octahedra that share corners with eight EuS6 octahedra, corners with four equivalent MgS4 tetrahedra, edges with two equivalent EuS6 octahedra, and an edgeedge with one MgS4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Eu–S bond distances ranging from 2.81–2.89 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Eu3+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Eu3+ atoms. In the third S2- site, S2- is bonded to one Mg2+ and three Eu3+ atoms to form distorted corner-sharing SEu3Mg trigonal pyramids.
DOI: 10.17188/1656243
title: Materials Data on Dy(TlTe2)3 by Materials Project

description: Dy(TlTe2)2Tl(Te)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four tellurium molecules; two thallium molecules; and one Dy(TlTe2)2 sheet oriented in the (0, 0, 1) direction. In the Dy(TlTe2)2 sheet, Dy3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Te1- atoms. All Dy–Te bond lengths are 2.93 Å. Tl1+ is bonded in a linear geometry to two equivalent Te1- atoms. Both Tl–Te bond lengths are 3.26 Å. Te1- is bonded in a 2-coordinate geometry to one Dy3+, one Tl1+, and one Te1- atom. The Te–Te bond length is 3.00 Å.
DOI: 10.17188/1656244
title: Materials Data on Ge2TeSe by Materials Project

description: Ge2TeSe is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ge2+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form a mixture of corner and edge-sharing GeTe3Se3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–Te bond lengths are 2.97 Å. All Ge–Se bond lengths are 2.86 Å. Te2- is bonded to six equivalent Ge2+ atoms to form TeGe6 octahedra that share corners with six equivalent SeGe6 octahedra, edges with six equivalent TeGe6 octahedra, and edges with six equivalent SeGe6 octahedra. The corner-sharing octahedral tilt angles are 3°. Se2- is bonded to six equivalent Ge2+ atoms to form SeGe6 octahedra that share corners with six equivalent TeGe6 octahedra, edges with six equivalent TeGe6 octahedra, and edges with six equivalent SeGe6 octahedra. The corner-sharing octahedral tilt angles are 3°.
DOI: 10.17188/1656246
title: Materials Data on V2Pb3O8 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: 10.17188/1656247
title: Materials Data on UIr by Materials Project

description: UIr crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent U sites. In the first U site, U is bonded in a 7-coordinate geometry to seven Ir atoms. There are a spread of U–Ir bond distances ranging from 2.79–3.06 Å. In the second U site, U is bonded in a 5-coordinate geometry to six Ir atoms. There are a spread of U–Ir bond distances ranging from 2.80–3.18 Å. In the third U site, U is bonded in a 7-coordinate geometry to seven Ir atoms. There are a spread of U–Ir bond distances ranging from 2.81–3.05 Å. In the fourth U site, U is bonded in a 5-coordinate geometry to seven Ir atoms. There are a spread of U–Ir bond distances ranging from 2.81–3.23 Å. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 7-coordinate geometry to seven U atoms. In the second Ir site, Ir is bonded in a 5-coordinate geometry to six U atoms. In the third Ir site, Ir is bonded in a 7-coordinate geometry to seven U atoms. In the fourth Ir site, Ir is bonded in a 5-coordinate geometry to seven U atoms.
DOI: 10.17188/1656248
title: Materials Data on CaGdAlO4 by Materials Project

description: CaGdAlO4 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.63 Å. Gd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.63 Å. Al3+ is bonded to six O2- atoms to form corner-sharing AlO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Al–O bond distances ranging from 1.85–2.07 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ca2+, four equivalent Gd3+, and one Al3+ atom to form distorted OCaGd4Al octahedra that share corners with seventeen OCa2Gd2Al2 octahedra, edges with eight OCaGd4Al octahedra, and faces with four equivalent OCa2Gd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the second O2- site, O2- is bonded to four equivalent Ca2+, one Gd3+, and one Al3+ atom to form distorted OCa4GdAl octahedra that share corners with seventeen OCa2Gd2Al2 octahedra, edges with eight OCaGd4Al octahedra, and faces with four equivalent OCa2Gd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Ca2+, two equivalent Gd3+, and two equivalent Al3+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa2Gd2Al2 octahedra. The corner-sharing octahedra tilt angles range from 7–54°.
DOI: 10.17188/1656250
title: Materials Data on V2Zn3TePb3O14 by Materials Project

description: V2Zn3Pb3TeO14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent ZnO4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.76 Å) V–O bond length. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent TeO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There is two shorter (1.96 Å) and two longer (2.00 Å) Zn–O bond length. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.17 Å. Te6+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent ZnO4 tetrahedra. All Te–O bond lengths are 1.96 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ and three equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+, one Pb2+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one V5+, one Zn2+, and two equivalent Pb2+ atoms.
DOI: 10.17188/1656251
title: Materials Data on EuGa4Au3 by Materials Project

description: EuAu3Ga4 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight equivalent Au and eight equivalent Ga atoms. All Eu–Au bond lengths are 3.41 Å. All Eu–Ga bond lengths are 3.59 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to four equivalent Eu, one Au, and four equivalent Ga atoms. The Au–Au bond length is 2.75 Å. All Au–Ga bond lengths are 2.64 Å. In the second Au site, Au is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Au–Ga bond lengths are 2.68 Å. Ga is bonded to two equivalent Eu and four Au atoms to form a mixture of edge, face, and corner-sharing GaEu2Au4 tetrahedra.
DOI: 10.17188/1656252
title: Materials Data on Hf3N2 by Materials Project

description: Hf3N2 is MAX Phase-derived structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Hf3N2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a distorted T-shaped geometry to three equivalent N atoms. All Hf–N bond lengths are 2.29 Å. In the second Hf site, Hf is bonded to six equivalent N atoms to form edge-sharing HfN6 octahedra. All Hf–N bond lengths are 2.26 Å. N is bonded to six Hf atoms to form a mixture of edge and corner-sharing NHf6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1656253
title: Materials Data on V2ZnO4 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: 10.17188/1656254
title: Materials Data on Ba3SrAg4 by Materials Project

description: Ba3SrAg4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Ba–Ag bond distances ranging from 3.47–3.64 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Ba–Ag bond distances ranging from 3.49–3.61 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Ba–Ag bond distances ranging from 3.47–3.60 Å. Sr is bonded in a 7-coordinate geometry to seven Ag atoms. There are a spread of Sr–Ag bond distances ranging from 3.43–3.65 Å. There are four inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to five Ba, two equivalent Sr, and two equivalent Ag atoms. Both Ag–Ag bond lengths are 3.01 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to six Ba, one Sr, and two equivalent Ag atoms. Both Ag–Ag bond lengths are 3.00 Å. In the third Ag site, Ag is bonded in a 9-coordinate geometry to five Ba, two equivalent Sr, and two equivalent Ag atoms. In the fourth Ag site, Ag is bonded in a 9-coordinate geometry to five Ba, two equivalent Sr, and two equivalent Ag atoms.
DOI: 10.17188/1656255
title: Materials Data on Li3CrPCO7 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: 10.17188/1656256
title: Materials Data on Sr2Pr2MgFe2(RuO6)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