cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1685282
title: Materials Data on Na4Cd3H2(C2O7)2 by Materials Project

description: Na4Cd3H2(C2O7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.64 Å. There are a spread of Na–O bond distances ranging from 2.32–2.59 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Cd–O bond distances ranging from 2.24–2.42 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Cd–O bond distances ranging from 2.27–2.48 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.35 Å. H1+ is bonded in a single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Cd2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one H1+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Cd2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Na1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Cd2+, and one C4+ atom.
DOI: 10.17188/1685283
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.27 Å) and one longer (3.30 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.70–3.11 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and eight Si atoms. There are one shorter (3.24 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.80–3.16 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.16 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.22 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.48 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.49 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.47 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.73 Å. In the sixth Si site, Si is bonded to four Mg and four Si atoms to form distorted edge-sharing SiMg4Si4 hexagonal bipyramids. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms.
DOI: 10.17188/1685285
title: Materials Data on NdNiGe by Materials Project

description: NdNiGe is Titanium Disilicide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to six equivalent Ni and six equivalent Ge atoms. There are a spread of Nd–Ni bond distances ranging from 2.95–3.45 Å. There are a spread of Nd–Ge bond distances ranging from 3.07–3.20 Å. Ni is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.54–2.65 Å. Ge is bonded in a 10-coordinate geometry to six equivalent Nd and four equivalent Ni atoms.
DOI: 10.17188/1685286
title: Materials Data on PmTmRu2 by Materials Project

description: TmPmRu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Tm–Ru bond lengths are 2.96 Å. Pm is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Pm–Ru bond lengths are 2.96 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Pm atoms.
DOI: 10.17188/1685287
title: Materials Data on Ba2CdGa by Materials Project

description: Ba2CdGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2CdGa ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Cd and one Ga atom. The Ba–Cd bond length is 3.77 Å. The Ba–Ga bond length is 3.20 Å. Cd is bonded in a linear geometry to two equivalent Ba atoms. Ga is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1685288
title: Materials Data on Sr3(FeN2)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: 10.17188/1685289
title: Materials Data on EuGaAg by Materials Project

description: EuAgGa crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Ga atoms. There are a spread of Eu–Ag bond distances ranging from 3.21–3.52 Å. There are a spread of Eu–Ga bond distances ranging from 3.30–3.44 Å. Ag is bonded in a 10-coordinate geometry to six equivalent Eu, one Ag, and three equivalent Ga atoms. The Ag–Ag bond length is 2.89 Å. There are two shorter (2.72 Å) and one longer (3.04 Å) Ag–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to six equivalent Eu, three equivalent Ag, and one Ga atom. The Ga–Ga bond length is 2.58 Å.
DOI: 10.17188/1685290
title: Materials Data on Y3Th by Materials Project

description: ThY3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Th is bonded to twelve Y atoms to form ThY12 cuboctahedra that share corners with four equivalent ThY12 cuboctahedra, corners with eight equivalent YY8Th4 cuboctahedra, edges with eight equivalent ThY12 cuboctahedra, edges with sixteen equivalent YY8Th4 cuboctahedra, faces with four equivalent ThY12 cuboctahedra, and faces with fourteen YY8Th4 cuboctahedra. There are eight shorter (3.58 Å) and four longer (3.61 Å) Th–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Th and eight Y atoms to form YY8Th4 cuboctahedra that share corners with twelve equivalent YY8Th4 cuboctahedra, edges with eight equivalent ThY12 cuboctahedra, edges with sixteen YY8Th4 cuboctahedra, faces with four equivalent ThY12 cuboctahedra, and faces with fourteen YY8Th4 cuboctahedra. There are four shorter (3.58 Å) and four longer (3.61 Å) Y–Y bond lengths. In the second Y site, Y is bonded to four equivalent Th and eight equivalent Y atoms to form YY8Th4 cuboctahedra that share corners with four equivalent YY8Th4 cuboctahedra, corners with eight equivalent ThY12 cuboctahedra, edges with twenty-four YY8Th4 cuboctahedra, faces with six equivalent ThY12 cuboctahedra, and faces with twelve YY8Th4 cuboctahedra.
DOI: 10.17188/1685291
title: Materials Data on CaCeCd2 by Materials Project

description: CaCeCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ca–Cd bond lengths are 3.31 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Ce–Cd bond lengths are 3.31 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Ce atoms.
DOI: 10.17188/1685292
title: Materials Data on Er2Al4CoGe2 by Materials Project

description: Er2CoAl4Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 5-coordinate geometry to four equivalent Al and five equivalent Ge atoms. All Er–Al bond lengths are 3.09 Å. All Er–Ge bond lengths are 2.93 Å. Co is bonded in a body-centered cubic geometry to eight Al atoms. All Co–Al bond lengths are 2.42 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, five Al, and two equivalent Ge atoms. There are one shorter (2.57 Å) and four longer (2.91 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.80 Å. In the second Al site, Al is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, five Al, and two equivalent Ge atoms. Both Al–Er bond lengths are 3.09 Å. Both Al–Co bond lengths are 2.42 Å. There are one shorter (2.57 Å) and four longer (2.91 Å) Al–Al bond lengths. Both Al–Ge bond lengths are 2.80 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to two equivalent Er, two equivalent Co, five Al, and two equivalent Ge atoms. Both Al–Er bond lengths are 3.09 Å. The Al–Al bond length is 2.57 Å. Both Al–Ge bond lengths are 2.80 Å. Ge is bonded in a 9-coordinate geometry to five equivalent Er and four Al atoms.
DOI: 10.17188/1685293
title: Materials Data on ZnCd(GaS2)4 by Materials Project

description: CdZn(GaS2)4 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Cd–S bond lengths are 2.53 Å. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with eight GaS4 tetrahedra. All Zn–S bond lengths are 2.39 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent CdS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form GaS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with four equivalent GaS4 tetrahedra. All Ga–S bond lengths are 2.32 Å. In the third Ga3+ site, Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent CdS4 tetrahedra, corners with two equivalent ZnS4 tetrahedra, and corners with four GaS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.31 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Cd2+ and two Ga3+ atoms.
DOI: 10.17188/1685294
title: Materials Data on SiH6C4N5F6 by Materials Project

description: SiC4N5H6F6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of two SiC4N5H6F6 sheets oriented in the (0, 0, 1) direction. Si4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Si–F bond distances ranging from 1.69–1.74 Å. There are four inequivalent C+2.75+ sites. In the first C+2.75+ site, C+2.75+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.32–1.42 Å. In the second C+2.75+ site, C+2.75+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.29–1.43 Å. In the third C+2.75+ site, C+2.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.35 Å. In the fourth C+2.75+ site, C+2.75+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.35 Å. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to one C+2.75+ and one H1+ atom. The N–H bond length is 1.04 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C+2.75+ and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.05 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C+2.75+ and one H1+ atom. The N–H bond length is 1.07 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C+2.75+ and two H1+ atoms. Both N–H bond lengths are 1.05 Å. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to three C+2.75+ atoms. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a distorted linear geometry to one N3- and one F1- atom. The H–F bond length is 1.59 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one N3- and one F1- atom. The H–F bond length is 1.57 Å. In the fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one N3- and one F1- atom. The H–F bond length is 1.63 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one H1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Si4+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Si4+ and one H1+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Si4+ atom. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Si4+ and one H1+ atom.
DOI: 10.17188/1685295
title: Materials Data on FeCu8Sb3S13N6 by Materials Project

description: FeN6Cu8Sb3S13 crystallizes in the cubic F-43c space group. The structure is three-dimensional and consists of eight FeN6 clusters and one Cu8Sb3S13 framework. In each FeN6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent N+1.67- atoms. All Fe–N bond lengths are 1.85 Å. N+1.67- is bonded in a single-bond geometry to one Fe3+ atom. In the Cu8Sb3S13 framework, there are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three equivalent SbS4 tetrahedra, corners with four CuS4 trigonal pyramids, and edges with three equivalent CuS4 trigonal pyramids. There are three shorter (2.27 Å) and one longer (2.57 Å) Cu–S bond lengths. In the second Cu+2.25+ site, Cu+2.25+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with three equivalent SbS4 tetrahedra, corners with four CuS4 trigonal pyramids, and edges with three equivalent CuS4 trigonal pyramids. There are three shorter (2.26 Å) and one longer (2.58 Å) Cu–S bond lengths. Sb5+ is bonded to four equivalent S2- atoms to form SbS4 tetrahedra that share corners with eight CuS4 trigonal pyramids. All Sb–S bond lengths are 2.42 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two Cu+2.25+ and one Sb5+ atom. In the second S2- site, S2- is bonded in a body-centered cubic geometry to eight Cu+2.25+ atoms.
DOI: 10.5445/ir/1000129008
title: Quantification of Correctness with Palladio and KeY: Case Study Data

description: In our report, we described a case study where we evaluate our approach for correctness quantification using Palladio and KeY. Here, we publish the corresponding Palladio Component Model files as well as the generated source code, in order to make them publicly available.
DOI: 10.17188/1685296
title: Materials Data on Cs9(NbAs3)2 by Materials Project

description: Cs9(NbAs3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are nine inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.56–4.10 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.57–3.71 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.51–3.82 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.65–4.17 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–3.88 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of Cs–As bond distances ranging from 3.82–4.19 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five As3- atoms. There are a spread of Cs–As bond distances ranging from 3.71–4.06 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.60–4.09 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four As3- atoms. There are a spread of Cs–As bond distances ranging from 3.56–4.17 Å. There are two inequivalent Nb+4.50+ sites. In the first Nb+4.50+ site, Nb+4.50+ is bonded to four As3- atoms to form edge-sharing NbAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.51–2.60 Å. In the second Nb+4.50+ site, Nb+4.50+ is bonded to four As3- atoms to form edge-sharing NbAs4 tetrahedra. There are a spread of Nb–As bond distances ranging from 2.51–2.61 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb+4.50+ atom. In the second As3- site, As3- is bonded in a 2-coordinate geometry to six Cs1+ and two Nb+4.50+ atoms. In the third As3- site, As3- is bonded in a 1-coordinate geometry to seven Cs1+ and one Nb+4.50+ atom. In the fourth As3- site, As3- is bonded in a 1-coordinate geometry to eight Cs1+ and one Nb+4.50+ atom. In the fifth As3- site, As3- is bonded in a 1-coordinate geometry to eight Cs1+ and one Nb+4.50+ atom. In the sixth As3- site, As3- is bonded in a 2-coordinate geometry to seven Cs1+ and two Nb+4.50+ atoms.
DOI: 10.17188/1685297
title: Materials Data on ZnH8C4(NO3)2 by Materials Project

description: ZnC2H8(NO2)2(CO)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four formaldehyde molecules and two ZnC2H8(NO2)2 clusters. In each ZnC2H8(NO2)2 cluster, Zn2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.83 Å) and two longer (2.44 Å) Zn–O bond lengths. C2+ is bonded in a trigonal planar geometry to one N3-, one H1+, and one O2- atom. The C–N bond length is 1.33 Å. The C–H bond length is 1.11 Å. The C–O bond length is 1.25 Å. N3- is bonded in a trigonal planar geometry to one C2+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.03 Å) N–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Zn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one C2+ atom.
DOI: 10.17188/1685298
title: Materials Data on KSr(BiO3)2 by Materials Project

description: KSr(BiO3)2 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. K is bonded to eight O atoms to form distorted KO8 cuboctahedra that share corners with four equivalent KO8 cuboctahedra and edges with eight equivalent BiO6 octahedra. There are four shorter (2.83 Å) and four longer (3.00 Å) K–O bond lengths. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.59 Å) and four longer (3.00 Å) Sr–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six equivalent BiO6 octahedra and edges with four equivalent KO8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–28°. All Bi–O bond lengths are 2.18 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one K, one Sr, and two equivalent Bi atoms. In the second O site, O is bonded to two equivalent K, two equivalent Sr, and two equivalent Bi atoms to form a mixture of distorted edge and corner-sharing OK2Sr2Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1685299
title: Materials Data on Gd2W4O15 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