cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653262
title: Materials Data on K2Pt(I2O)2 by Materials Project

description: K2Pt(OI2)2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two K2Pt(OI2)2 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a distorted water-like geometry to two equivalent O2- atoms. There are one shorter (2.64 Å) and one longer (2.66 Å) K–O bond lengths. Pt6+ is bonded in a square co-planar geometry to four I1- atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Pt–I bond lengths. O2- is bonded in a trigonal non-coplanar geometry to two equivalent K1+ and one I1- atom. The O–I bond length is 1.91 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Pt6+ and one O2- atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to one Pt6+ atom.
DOI: 10.17188/1653263
title: Materials Data on La2TiNiO6 by Materials Project

description: La2TiNiO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La3+ is bonded to twelve equivalent O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NiO6 octahedra. All La–O bond lengths are 2.79 Å. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent NiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.94 Å. Ni2+ is bonded to six equivalent O2- atoms to form NiO6 octahedra that share corners with six equivalent TiO6 octahedra and faces with eight equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ni–O bond lengths are 2.00 Å. O2- is bonded in a distorted linear geometry to four equivalent La3+, one Ti4+, and one Ni2+ atom.
DOI: 10.17188/1653264
title: Materials Data on Al 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: 10.17188/1653265
title: Materials Data on Li7Mn(PO4)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: 10.17188/1653266
title: Materials Data on Cs4BaV6O18 by Materials Project

description: Cs4Ba(VO3)6 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (3.12 Å) and three longer (3.20 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.10–3.66 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.96 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.66–1.83 Å. In the second V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.68–1.83 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Cs1+ and one V5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Cs1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Ba2+, and one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Cs1+ and two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one Ba2+, and one V5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, one Ba2+, and one V5+ atom.
DOI: 10.17188/1653267
title: Materials Data on UC2Se2N2O11 by Materials Project

description: USe2O11(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight hydrogen cyanide molecules and one USe2O11 sheet oriented in the (-1, 0, 2) direction. In the USe2O11 sheet, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with four SeO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.80–2.39 Å. There are two inequivalent Se1+ sites. In the first Se1+ site, Se1+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. In the second Se1+ site, Se1+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with two equivalent UO7 pentagonal bipyramids. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Se1+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Se1+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one Se1+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Se1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one Se1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Se1+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one U6+ and one Se1+ atom.
DOI: 10.17188/1653268
title: Materials Data on Li2MnF4 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: 10.17188/1653269
title: Materials Data on CsGd by Materials Project

description: CsGd is alpha Samarium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Cs is bonded to six equivalent Cs and six equivalent Gd atoms to form CsCs6Gd6 cuboctahedra that share corners with eighteen equivalent CsCs6Gd6 cuboctahedra, edges with six equivalent CsCs6Gd6 cuboctahedra, edges with twelve equivalent GdCs6Gd6 cuboctahedra, faces with eight equivalent CsCs6Gd6 cuboctahedra, and faces with twelve equivalent GdCs6Gd6 cuboctahedra. All Cs–Cs bond lengths are 3.95 Å. All Cs–Gd bond lengths are 4.39 Å. Gd is bonded to six equivalent Cs and six equivalent Gd atoms to form GdCs6Gd6 cuboctahedra that share corners with eighteen equivalent GdCs6Gd6 cuboctahedra, edges with six equivalent GdCs6Gd6 cuboctahedra, edges with twelve equivalent CsCs6Gd6 cuboctahedra, faces with eight equivalent GdCs6Gd6 cuboctahedra, and faces with twelve equivalent CsCs6Gd6 cuboctahedra. All Gd–Gd bond lengths are 3.95 Å.
DOI: 10.17188/1653271
title: Materials Data on NaO8 by Materials Project

description: NaO8 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrogen peroxide molecules and two NaO6 sheets oriented in the (0, 1, 0) direction. In each NaO6 sheet, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.52 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one O atom. The O–O bond length is 1.33 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.35 Å. In the third O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one O atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Na and one O atom. The O–O bond length is 1.32 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.30 Å. In the sixth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1653272
title: Materials Data on NdAg2 by Materials Project

description: Ag2Nd crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve equivalent Ag atoms. There are a spread of Nd–Ag bond distances ranging from 3.25–3.44 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.78–3.08 Å.
DOI: 10.17188/1653273
title: Materials Data on Y3Mg2(GeO4)3 by Materials Project

description: Mg2Y3(GeO4)3 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent GeO4 tetrahedra. All Mg–O bond lengths are 2.11 Å. Y3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. There are four shorter (2.38 Å) and four longer (2.49 Å) Y–O bond lengths. Ge+3.67+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Ge–O bond lengths are 1.81 Å. O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent Y3+, and one Ge+3.67+ atom.
DOI: 10.17188/1653274
title: Materials Data on Pr3Th by Materials Project

description: ThPr3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Pr atoms to form ThPr12 cuboctahedra that share corners with four equivalent ThPr12 cuboctahedra, corners with eight equivalent PrPr8Th4 cuboctahedra, edges with eight equivalent ThPr12 cuboctahedra, edges with sixteen equivalent PrPr8Th4 cuboctahedra, faces with four equivalent ThPr12 cuboctahedra, and faces with fourteen PrPr8Th4 cuboctahedra. All Th–Pr bond lengths are 3.68 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Th and eight Pr atoms to form PrPr8Th4 cuboctahedra that share corners with twelve equivalent PrPr8Th4 cuboctahedra, edges with eight equivalent ThPr12 cuboctahedra, edges with sixteen PrPr8Th4 cuboctahedra, faces with four equivalent ThPr12 cuboctahedra, and faces with fourteen PrPr8Th4 cuboctahedra. All Pr–Pr bond lengths are 3.68 Å. In the second Pr site, Pr is bonded to four equivalent Th and eight equivalent Pr atoms to form PrPr8Th4 cuboctahedra that share corners with four equivalent PrPr8Th4 cuboctahedra, corners with eight equivalent ThPr12 cuboctahedra, edges with twenty-four PrPr8Th4 cuboctahedra, faces with six equivalent ThPr12 cuboctahedra, and faces with twelve PrPr8Th4 cuboctahedra.
DOI: 10.17188/1653275
title: Materials Data on YbCe2In by Materials Project

description: YbCe2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Ce and six equivalent In atoms. All Yb–Ce bond lengths are 3.35 Å. All Yb–In bond lengths are 3.86 Å. Ce is bonded in a distorted body-centered cubic geometry to four equivalent Yb and four equivalent In atoms. All Ce–In bond lengths are 3.35 Å. In is bonded in a distorted body-centered cubic geometry to six equivalent Yb and eight equivalent Ce atoms.
DOI: 10.17188/1653276
title: Materials Data on Na6NiO4 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: 10.17188/1653277
title: Materials Data on Mn3FeNi2(PO4)6 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: 10.17188/1653278
title: Materials Data on CaV(GeO3)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: 10.17188/1653279
title: Materials Data on HoMoO4F 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: 10.17188/1653280
title: Materials Data on V3C4NO7 by Materials Project

description: V3O7C4N crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four C4N clusters and two V3O7 sheets oriented in the (0, 0, 1) direction. In each C4N cluster, there are four inequivalent C+0.50+ sites. In the first C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.54 Å. In the second C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.71 Å. In the third C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.53 Å. In the fourth C+0.50+ site, C+0.50+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.69 Å. N3- is bonded in a 2-coordinate geometry to four C+0.50+ atoms. In each V3O7 sheet, there are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.07 Å. In the second V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.60–1.96 Å. In the third V5+ site, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.61–1.85 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms.
DOI: 10.17188/1653281
title: Materials Data on Sm2Fe17C by Materials Project

description: Sm2Fe17C crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm is bonded in a distorted single-bond geometry to fourteen Fe and one C atom. There are a spread of Sm–Fe bond distances ranging from 3.03–3.33 Å. The Sm–C bond length is 2.55 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a single-bond geometry to seven Fe and one C atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. The Fe–C bond length is 1.92 Å. In the second Fe site, Fe is bonded to three equivalent Sm and nine Fe atoms to form FeSm3Fe9 cuboctahedra that share corners with seventeen FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with seven FeSm3Fe9 cuboctahedra, faces with fourteen FeSm3Fe9 cuboctahedra, and a faceface with one CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the third Fe site, Fe is bonded in a 2-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.39–2.76 Å. In the fourth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form FeSm2Fe10 cuboctahedra that share corners with twelve FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with eight FeSm2Fe10 cuboctahedra, and faces with twelve FeSm3Fe9 cuboctahedra. The corner-sharing octahedral tilt angles are 44°. All Fe–Fe bond lengths are 2.43 Å. In the fifth Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with eighteen FeSm3Fe9 cuboctahedra, edges with six FeSm2Fe10 cuboctahedra, faces with fourteen FeSm3Fe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. All Fe–Fe bond lengths are 2.43 Å. In the sixth Fe site, Fe is bonded in a single-bond geometry to eight Fe and one C atom. Both Fe–Fe bond lengths are 2.47 Å. The Fe–C bond length is 1.85 Å. In the seventh Fe site, Fe is bonded to two equivalent Sm and ten Fe atoms to form distorted FeSm2Fe10 cuboctahedra that share corners with sixteen FeSm3Fe9 cuboctahedra, corners with two equivalent CSm2Fe4 octahedra, edges with four FeSm3Fe9 cuboctahedra, an edgeedge with one CSm2Fe4 octahedra, and faces with fifteen FeSm3Fe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 25–30°. The Fe–Fe bond length is 2.49 Å. C is bonded to two equivalent Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with eighteen FeSm2Fe10 cuboctahedra, edges with four equivalent FeSm2Fe10 cuboctahedra, and faces with eight FeSm3Fe9 cuboctahedra.
DOI: 10.17188/1653282
title: Materials Data on La2Fe(SeO)2 by Materials Project

description: La2Fe(SeO)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La3+ is bonded in a 3-coordinate geometry to five equivalent Se2- and three equivalent O2- atoms. There are a spread of La–Se bond distances ranging from 3.16–3.37 Å. There are two shorter (2.35 Å) and one longer (2.41 Å) La–O bond lengths. Fe2+ is bonded in a distorted linear geometry to four equivalent Se2- and two equivalent O2- atoms. All Fe–Se bond lengths are 2.84 Å. Both Fe–O bond lengths are 2.05 Å. Se2- is bonded in a 7-coordinate geometry to five equivalent La3+ and two equivalent Fe2+ atoms. O2- is bonded to three equivalent La3+ and one Fe2+ atom to form a mixture of edge and corner-sharing OLa3Fe tetrahedra.
DOI: 10.17188/1653283
title: Materials Data on Li3V6O13 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: 10.17188/1653284
title: Materials Data on CaMg6Mo by Materials Project

description: CaMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to ten Mg and two equivalent Mo atoms to form CaMg10Mo2 cuboctahedra that share corners with four equivalent MgCa2Mg10 cuboctahedra, corners with six equivalent CaMg10Mo2 cuboctahedra, edges with four equivalent MoCa2Mg10 cuboctahedra, edges with ten MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg10Mo2 cuboctahedra, faces with two equivalent MoCa2Mg10 cuboctahedra, and faces with six MgCa2Mg10 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.06–3.35 Å. Both Ca–Mo bond lengths are 3.13 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Ca, eight Mg, and two equivalent Mo atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.39 Å. Both Mg–Mo bond lengths are 3.07 Å. In the second Mg site, Mg is bonded to two equivalent Ca and ten Mg atoms to form distorted MgCa2Mg10 cuboctahedra that share corners with four equivalent CaMg10Mo2 cuboctahedra, corners with six equivalent MgCa2Mg10 cuboctahedra, edges with two equivalent CaMg10Mo2 cuboctahedra, edges with eight equivalent MgCa2Mg8Mo2 cuboctahedra, faces with two equivalent CaMg10Mo2 cuboctahedra, faces with six MgCa2Mg10 cuboctahedra, and faces with six equivalent MoCa2Mg10 cuboctahedra. There are four shorter (3.13 Å) and two longer (3.16 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Mo atoms to form distorted MgCa2Mg8Mo2 cuboctahedra that share corners with four equivalent MoCa2Mg10 cuboctahedra, corners with ten equivalent MgCa2Mg8Mo2 cuboctahedra, edges with two equivalent MoCa2Mg10 cuboctahedra, edges with four equivalent CaMg10Mo2 cuboctahedra, edges with six MgCa2Mg10 cuboctahedra, faces with two equivalent CaMg10Mo2 cuboctahedra, faces with two equivalent MoCa2Mg10 cuboctahedra, and faces with six MgCa2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.27 Å. There are one shorter (3.10 Å) and one longer (3.30 Å) Mg–Mo bond lengths. In the fourth Mg site, Mg is bonded in a distorted linear geometry to ten Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 3.20 Å. Mo is bonded to two equivalent Ca and ten Mg atoms to form MoCa2Mg10 cuboctahedra that share corners with six equivalent MoCa2Mg10 cuboctahedra, corners with eight equivalent MgCa2Mg8Mo2 cuboctahedra, edges with four equivalent CaMg10Mo2 cuboctahedra, edges with four equivalent MgCa2Mg8Mo2 cuboctahedra, faces with two equivalent CaMg10Mo2 cuboctahedra, faces with two equivalent MoCa2Mg10 cuboctahedra, and faces with ten MgCa2Mg10 cuboctahedra.
DOI: 10.17188/1653285
title: Materials Data on ZnCrO4 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: 10.17188/1653286
title: Materials Data on Ba3Sr2Re3ClO15 by Materials Project

description: Ba3Sr2Re3O15Cl crystallizes in the hexagonal P6_3cm space group. The structure is three-dimensional. Ba2+ is bonded in a 11-coordinate geometry to nine O2- and two equivalent Cl1- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.18 Å. There are one shorter (3.37 Å) and one longer (3.59 Å) Ba–Cl bond lengths. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.75 Å. Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.76–1.87 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Ba2+, one Re7+, and one Cl1- atom. The O–Cl bond length is 3.40 Å. In the second O2- site, O2- is bonded to one Ba2+, two equivalent Sr2+, and one Re7+ atom to form a mixture of distorted edge and corner-sharing OBaSr2Re tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+, one Sr2+, and one Re7+ atom. Cl1- is bonded in a 6-coordinate geometry to six equivalent Ba2+ and three equivalent O2- atoms.