cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1748909
title: Materials Data on TiBi2(O2F)2 by Materials Project

description: Bi2TiO4F2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ti4+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing TiO4F2 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.94 Å. Both Ti–F bond lengths are 1.99 Å. Bi3+ is bonded in a 8-coordinate geometry to four equivalent O2- and four equivalent F1- atoms. All Bi–O bond lengths are 2.32 Å. All Bi–F bond lengths are 2.81 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ti4+ atoms. F1- is bonded in a single-bond geometry to one Ti4+ and four equivalent Bi3+ atoms.
DOI: 10.17188/1748910
title: Materials Data on NdYO2 by Materials Project

description: NdYO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd is bonded to six equivalent O atoms to form NdO6 octahedra that share corners with six equivalent YO6 octahedra, edges with six equivalent NdO6 octahedra, and edges with six equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Nd–O bond lengths are 2.66 Å. Y is bonded to six equivalent O atoms to form YO6 octahedra that share corners with six equivalent NdO6 octahedra, edges with six equivalent NdO6 octahedra, and edges with six equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Y–O bond lengths are 2.33 Å. O is bonded to three equivalent Nd and three equivalent Y atoms to form a mixture of edge and corner-sharing ONd3Y3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1748911
title: Materials Data on CsEr(WO4)2 by Materials Project

description: CsEr(WO4)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cs1+ is bonded to twelve O2- atoms to form CsO12 cuboctahedra that share edges with six equivalent CsO12 cuboctahedra, edges with six equivalent WO4 tetrahedra, and faces with two equivalent ErO6 octahedra. There are six shorter (3.30 Å) and six longer (3.54 Å) Cs–O bond lengths. Er3+ is bonded to six equivalent O2- atoms to form ErO6 octahedra that share corners with six equivalent WO4 tetrahedra and faces with two equivalent CsO12 cuboctahedra. All Er–O bond lengths are 2.24 Å. W6+ is bonded to four O2- atoms to form WO4 tetrahedra that share corners with three equivalent ErO6 octahedra and edges with three equivalent CsO12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. There is one shorter (1.78 Å) and three longer (1.83 Å) W–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Er3+, and one W6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one W6+ atom.
DOI: 10.17188/1748913
title: Materials Data on NaLi2IrF6 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: 10.17188/1748914
title: Materials Data on Ba8Eu(BN2)6 by Materials Project

description: Ba8Eu(BN2)6 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ba2+ is bonded to six N3- atoms to form BaN6 octahedra that share corners with six equivalent BaN6 octahedra, edges with six equivalent BaN6 octahedra, and a faceface with one EuN6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are three shorter (2.82 Å) and three longer (3.03 Å) Ba–N bond lengths. Eu2+ is bonded to six equivalent N3- atoms to form EuN6 octahedra that share faces with eight equivalent BaN6 octahedra. All Eu–N bond lengths are 2.66 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.36 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent Ba2+ and one B3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Eu2+, and one B3+ atom.
DOI: 10.17188/1748915
title: Materials Data on LiVPO4 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: 10.17188/1748916
title: Materials Data on K2Zn3Se4 by Materials Project

description: K2Zn3Se4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent Se2- atoms. There are a spread of K–Se bond distances ranging from 3.48–3.69 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.51 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent Se2- atoms to form a mixture of edge and corner-sharing ZnSe4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.59 Å) Zn–Se bond lengths. Se2- is bonded in a 7-coordinate geometry to four equivalent K1+ and three Zn2+ atoms.
DOI: 10.17188/1748917
title: Materials Data on Te3As2 by Materials Project

description: As2Te3 is Calaverite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one As2Te3 sheet oriented in the (0, 0, 1) direction. there are five inequivalent As3- sites. In the first As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of As–Te bond distances ranging from 2.83–3.00 Å. In the second As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of As–Te bond distances ranging from 2.77–3.12 Å. In the third As3- site, As3- is bonded to six Te2+ atoms to form a mixture of distorted corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of As–Te bond distances ranging from 2.75–3.26 Å. In the fourth As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of As–Te bond distances ranging from 2.85–2.97 Å. In the fifth As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of As–Te bond distances ranging from 2.80–3.08 Å. There are eight inequivalent Te2+ sites. In the first Te2+ site, Te2+ is bonded to six As3- atoms to form edge-sharing TeAs6 octahedra. In the second Te2+ site, Te2+ is bonded to six As3- atoms to form edge-sharing TeAs6 octahedra. In the third Te2+ site, Te2+ is bonded to six As3- atoms to form distorted edge-sharing TeAs6 octahedra. In the fourth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the fifth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the sixth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the seventh Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the eighth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms.
DOI: 10.17188/1748918
title: Materials Data on Co(NO3)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: 10.17188/1748919
title: Materials Data on KS3 by Materials Project

description: S2KS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine S+0.33- atoms. There are a spread of K–S bond distances ranging from 3.22–3.81 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S+0.33- atoms. There are a spread of K–S bond distances ranging from 3.24–3.80 Å. There are six inequivalent S+0.33- sites. In the first S+0.33- site, S+0.33- is bonded to four K1+ and one S+0.33- atom to form distorted SK4S square pyramids that share corners with two equivalent SK4S square pyramids, corners with four equivalent SK2S2 tetrahedra, corners with two equivalent SK4S trigonal bipyramids, edges with two equivalent SK4S square pyramids, and edges with two equivalent SK4S trigonal bipyramids. The S–S bond length is 2.06 Å. In the second S+0.33- site, S+0.33- is bonded in a 5-coordinate geometry to three K1+ and two S+0.33- atoms. The S–S bond length is 2.05 Å. In the third S+0.33- site, S+0.33- is bonded in a 4-coordinate geometry to two K1+ and two S+0.33- atoms. The S–S bond length is 2.19 Å. In the fourth S+0.33- site, S+0.33- is bonded in a 4-coordinate geometry to two K1+ and two S+0.33- atoms. The S–S bond length is 2.04 Å. In the fifth S+0.33- site, S+0.33- is bonded to two K1+ and two S+0.33- atoms to form distorted corner-sharing SK2S2 tetrahedra. The S–S bond length is 2.06 Å. In the sixth S+0.33- site, S+0.33- is bonded to four K1+ and one S+0.33- atom to form distorted SK4S trigonal bipyramids that share corners with two equivalent SK4S square pyramids, corners with four equivalent SK2S2 tetrahedra, corners with two equivalent SK4S trigonal bipyramids, edges with two equivalent SK4S square pyramids, and edges with two equivalent SK4S trigonal bipyramids.
DOI: 10.17188/1748920
title: Materials Data on PaSnRu2 by Materials Project

description: PaRu2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Pa–Ru bond lengths are 2.91 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Pa and four equivalent Sn atoms. All Ru–Sn bond lengths are 2.91 Å. Sn is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1748921
title: Materials Data on KCN2 by Materials Project

description: KCN2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent N+2.50- atoms. All K–N bond lengths are 3.03 Å. C4+ is bonded in a linear geometry to two equivalent N+2.50- atoms. Both C–N bond lengths are 1.24 Å. N+2.50- is bonded in a distorted single-bond geometry to four equivalent K1+ and one C4+ atom.
DOI: 10.17188/1748922
title: Materials Data on Sb4BrO6 by Materials Project

description: Sb4O6Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sb+3.25+ sites. In the first Sb+3.25+ site, Sb+3.25+ is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.02–2.20 Å. In the second Sb+3.25+ site, Sb+3.25+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two equivalent Br1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.20 Å. Both Sb–Br bond lengths are 3.41 Å. In the third Sb+3.25+ site, Sb+3.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.16 Å. In the fourth Sb+3.25+ site, Sb+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ and one Br1- atom. The O–Br bond length is 3.54 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ and two equivalent Br1- atoms. There are one shorter (3.45 Å) and one longer (3.63 Å) O–Br bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ and one Br1- atom. The O–Br bond length is 3.44 Å. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. Br1- is bonded in a 4-coordinate geometry to two equivalent Sb+3.25+ and four O2- atoms.
DOI: 10.17188/1748923
title: Materials Data on Li15W7N19 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: 10.17188/1748924
title: Materials Data on ZnMoO4 by Materials Project

description: ZnMoO4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with eight equivalent ZnO6 octahedra and edges with two equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Mo–O bond distances ranging from 1.81–2.18 Å. Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with eight equivalent MoO6 octahedra and edges with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Zn–O bond distances ranging from 2.04–2.32 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two equivalent Zn2+ atoms.
DOI: 10.17188/1748926
title: Materials Data on CdIO by Materials Project

description: CdOI crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cd is bonded in a 6-coordinate geometry to three equivalent O and three equivalent I atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.34 Å. There are a spread of Cd–I bond distances ranging from 3.02–3.29 Å. O is bonded to three equivalent Cd and one I atom to form a mixture of corner and edge-sharing OCd3I tetrahedra. The O–I bond length is 2.42 Å. I is bonded in a 4-coordinate geometry to three equivalent Cd and one O atom.
DOI: 10.17188/1748928
title: Materials Data on Bi2O3 by Materials Project

description: Bi2O3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Bi3+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.13–2.45 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Bi3+ atoms to form distorted edge-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1748929
title: Materials Data on Rb2InSbCl6 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: 10.17188/1748930
title: Materials Data on LaCoSb2 by Materials Project

description: LaCoSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.32 Å) and four longer (3.38 Å) La–Sb bond lengths. Co2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing CoSb4 tetrahedra. All Co–Sb bond lengths are 2.54 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.11 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Co2+ atoms.
DOI: 10.17188/1748931
title: Materials Data on Cs3ScI6 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: 10.17188/1748933
title: Materials Data on Li4Ni3SbO8 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: 10.17188/1748934
title: Materials Data on HoLuCu2 by Materials Project

description: LuHoCu2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Lu–Cu bond lengths are 2.96 Å. Ho is bonded in a body-centered cubic geometry to eight equivalent Cu atoms. All Ho–Cu bond lengths are 2.96 Å. Cu is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Ho atoms.
DOI: 10.17188/1748935
title: Materials Data on HfTeSe by Materials Project

description: HfTeSe is Calaverite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one HfTeSe sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form edge-sharing HfTe3Se3 octahedra. All Hf–Te bond lengths are 2.91 Å. All Hf–Se bond lengths are 2.69 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Hf4+ atoms. Se2- is bonded in a 3-coordinate geometry to three equivalent Hf4+ atoms.
DOI: 10.17188/1748936
title: Materials Data on TmSnIr by Materials Project

description: TmIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (2.99 Å) and one longer (3.03 Å) Tm–Ir bond lengths. There are two shorter (3.16 Å) and four longer (3.28 Å) Tm–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Tm and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.76 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Tm and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.81 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Tm and four Ir atoms.
DOI: 10.17188/1748937
title: Materials Data on Mg3Si4(BiO7)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: 10.17188/1748938
title: Materials Data on Gd4Si2S3O7 by Materials Project

description: Gd4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.82 Å) and one longer (2.83 Å) Gd–S bond lengths. There are one shorter (2.34 Å) and two longer (2.47 Å) Gd–O bond lengths. In the second Gd3+ site, Gd3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.89 Å) and two longer (2.91 Å) Gd–S bond lengths. There are a spread of Gd–O bond distances ranging from 2.41–2.59 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SGd4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Gd3+ atoms. In the second S2- site, S2- is bonded to four equivalent Gd3+ and two equivalent O2- atoms to form distorted SGd4O2 octahedra that share corners with four equivalent SiO4 tetrahedra. Both S–O bond lengths are 3.17 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Gd3+ and twelve O2- atoms. There are eight shorter (3.18 Å) and four longer (3.27 Å) S–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+, one Si4+, and one S2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Gd3+, one Si4+, and one S2- atom.
DOI: 10.17188/1748939
title: Materials Data on Al2Ga2Bi2O9 by Materials Project

description: Ga2Al2Bi2O9 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four equivalent AlO4 tetrahedra and edges with two equivalent GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.95–2.06 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent GaO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ga3+ and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ga3+ and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ga3+, one Al3+, and two equivalent Bi3+ atoms.
DOI: 10.17188/1748940
title: Materials Data on Na2MnO3 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: 10.17188/1748941
title: Materials Data on SrRuO3 by Materials Project

description: SrRuO3 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four hydrogen peroxide molecules, four ruthenium molecules, four strontium molecules, and four water molecules.