cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1751729
title: Materials Data on Fe3NiSb8 by Materials Project

description: Fe3NiSb8 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six Sb+1.38- atoms to form FeSb6 octahedra that share corners with four equivalent FeSb6 octahedra, corners with four equivalent NiSb6 octahedra, and edges with two equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–Sb bond distances ranging from 2.53–2.59 Å. In the second Fe3+ site, Fe3+ is bonded to six Sb+1.38- atoms to form a mixture of corner and edge-sharing FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.56 Å) and four longer (2.58 Å) Fe–Sb bond lengths. Ni2+ is bonded to six Sb+1.38- atoms to form NiSb6 octahedra that share corners with eight equivalent FeSb6 octahedra and edges with two equivalent NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are four shorter (2.60 Å) and two longer (2.62 Å) Ni–Sb bond lengths. There are four inequivalent Sb+1.38- sites. In the first Sb+1.38- site, Sb+1.38- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the second Sb+1.38- site, Sb+1.38- is bonded in a 4-coordinate geometry to one Fe3+ and two equivalent Ni2+ atoms. In the third Sb+1.38- site, Sb+1.38- is bonded in a 4-coordinate geometry to three Fe3+ atoms. In the fourth Sb+1.38- site, Sb+1.38- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and one Ni2+ atom.
DOI: 10.17188/1751730
title: Materials Data on LiPRu2 by Materials Project

description: LiRu2P crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiRu2P ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ru atoms. Both Li–Ru bond lengths are 2.85 Å. Ru is bonded in a linear geometry to one Li and one P atom. The Ru–P bond length is 2.04 Å. P is bonded in a linear geometry to two equivalent Ru atoms.
DOI: 10.17188/1751731
title: Materials Data on Mo15Pb2Se19 by Materials Project

description: Mo15Pb2Se19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Mo+2.27+ sites. In the first Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.66 Å. In the second Mo+2.27+ site, Mo+2.27+ is bonded to five Se2- atoms to form a mixture of corner and edge-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.73 Å. In the third Mo+2.27+ site, Mo+2.27+ is bonded in a see-saw-like geometry to four Se2- atoms. There are two shorter (2.57 Å) and two longer (2.62 Å) Mo–Se bond lengths. Pb2+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.14–3.51 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.27+ and one Pb2+ atom. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms. In the third Se2- site, Se2- is bonded in a 7-coordinate geometry to three equivalent Mo+2.27+ and one Pb2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.27+ and one Pb2+ atom. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.27+ atoms.
DOI: 10.17188/1751732
title: Materials Data on PrGdZn2 by Materials Project

description: GdPrZn2 is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Gd is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Gd–Zn bond lengths are 3.13 Å. Pr is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Pr–Zn bond lengths are 3.23 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Pr atoms.
DOI: 10.17188/1751733
title: Materials Data on Fe 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: 10.17188/1751734
title: Materials Data on LuMnRh2 by Materials Project

description: LuMnRh2 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 Rh atoms. All Lu–Rh bond lengths are 2.77 Å. Mn is bonded in a body-centered cubic geometry to eight equivalent Rh atoms. All Mn–Rh bond lengths are 2.77 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Mn atoms.
DOI: 10.17188/1751735
title: Materials Data on Ba3Sr by Materials Project

description: Ba3Sr is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight Ba and four equivalent Sr atoms to form BaBa8Sr4 cuboctahedra that share corners with twelve equivalent BaBa8Sr4 cuboctahedra, edges with eight equivalent SrBa12 cuboctahedra, edges with sixteen BaBa8Sr4 cuboctahedra, faces with four equivalent SrBa12 cuboctahedra, and faces with fourteen BaBa8Sr4 cuboctahedra. There are four shorter (4.42 Å) and four longer (4.51 Å) Ba–Ba bond lengths. All Ba–Sr bond lengths are 4.51 Å. In the second Ba site, Ba is bonded to eight equivalent Ba and four equivalent Sr atoms to form BaBa8Sr4 cuboctahedra that share corners with four equivalent BaBa8Sr4 cuboctahedra, corners with eight equivalent SrBa12 cuboctahedra, edges with twenty-four BaBa8Sr4 cuboctahedra, faces with six equivalent SrBa12 cuboctahedra, and faces with twelve BaBa8Sr4 cuboctahedra. All Ba–Sr bond lengths are 4.42 Å. Sr is bonded to twelve Ba atoms to form SrBa12 cuboctahedra that share corners with four equivalent SrBa12 cuboctahedra, corners with eight equivalent BaBa8Sr4 cuboctahedra, edges with eight equivalent SrBa12 cuboctahedra, edges with sixteen equivalent BaBa8Sr4 cuboctahedra, faces with four equivalent SrBa12 cuboctahedra, and faces with fourteen BaBa8Sr4 cuboctahedra.
DOI: 10.17188/1751736
title: Materials Data on Mg5Pb by Materials Project

description: Mg5Pb crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 150 degrees geometry to two equivalent Pb atoms. Both Mg–Pb bond lengths are 3.24 Å. In the second Mg site, Mg is bonded in a distorted trigonal planar geometry to three equivalent Pb atoms. All Mg–Pb bond lengths are 3.25 Å. Pb is bonded to twelve Mg atoms to form a mixture of corner and edge-sharing PbMg12 cuboctahedra.
DOI: 10.17188/1751738
title: Materials Data on YAlCu2 by Materials Project

description: YCu2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two YCu2Al ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to two equivalent Cu atoms. Both Y–Cu bond lengths are 2.80 Å. Cu is bonded in a linear geometry to one Y and one Al atom. The Cu–Al bond length is 2.44 Å. Al is bonded in a linear geometry to two equivalent Cu atoms.
DOI: 10.17188/1751739
title: Materials Data on Y2CdPd by Materials Project

description: Y2PdCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2PdCd ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Pd and one Cd atom. The Y–Pd bond length is 2.53 Å. The Y–Cd bond length is 3.27 Å. Pd is bonded in a linear geometry to two equivalent Y atoms. Cd is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1751740
title: Materials Data on Nd2(AsRh)3 by Materials Project

description: Nd2(RhAs)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Nd2(RhAs)3 ribbon oriented in the (0, 0, 1) direction. Nd is bonded in a linear geometry to one Rh and one As atom. The Nd–Rh bond length is 2.24 Å. The Nd–As bond length is 2.85 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a linear geometry to one Nd and one As atom. The Rh–As bond length is 2.37 Å. In the second Rh site, Rh is bonded in a linear geometry to two equivalent As atoms. Both Rh–As bond lengths are 2.27 Å. There are two inequivalent As sites. In the first As site, As is bonded in a linear geometry to one Nd and one Rh atom. In the second As site, As is bonded in a linear geometry to two equivalent Rh atoms.
DOI: 10.17188/1751741
title: Materials Data on CoH16C4S4(N4Cl)2 by Materials Project

description: CoC4H16S4(N4Cl)2 is Tungsten structured and crystallizes in the tetragonal P4_2/n space group. The structure is zero-dimensional and consists of four CoC4H16S4(N4Cl)2 clusters. Co2+ is bonded in an octahedral geometry to four S2- and two equivalent Cl1- atoms. There are two shorter (2.48 Å) and two longer (2.50 Å) Co–S bond lengths. Both Co–Cl bond lengths are 2.54 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. In the second C4+ site, C4+ is bonded in a distorted trigonal planar geometry to two N3- and one S2- atom. Both C–N bond lengths are 1.34 Å. The C–S bond length is 1.72 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. There are eight 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 N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to one Co2+ and one C4+ atom. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to one Co2+ and one C4+ atom. Cl1- is bonded in a single-bond geometry to one Co2+ atom.
DOI: 10.17188/1751742
title: Materials Data on LiMnPO4 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: 10.17188/1751744
title: Materials Data on Na2NiPCO7 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: 10.17188/1751745
title: Materials Data on Nd2Fe17N2 by Materials Project

description: Nd2Fe17N2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Nd is bonded in a distorted bent 120 degrees geometry to nine Fe and two equivalent N atoms. There are a spread of Nd–Fe bond distances ranging from 3.09–3.38 Å. Both Nd–N bond lengths are 2.52 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.72 Å. In the second Fe site, Fe is bonded in a single-bond geometry to six Fe and one N atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. The Fe–N bond length is 1.89 Å. In the third Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form FeNd2Fe10 cuboctahedra that share corners with ten FeNd2Fe10 cuboctahedra, edges with two equivalent FeNd3Fe9 cuboctahedra, faces with six FeNd2Fe10 cuboctahedra, and faces with four equivalent NNd2Fe4 octahedra. There are four shorter (2.50 Å) and two longer (2.69 Å) Fe–Fe bond lengths. In the fourth Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form FeNd2Fe10 cuboctahedra that share corners with six FeNd2Fe10 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, edges with two equivalent FeNd3Fe9 cuboctahedra, faces with six FeNd2Fe10 cuboctahedra, and faces with two equivalent NNd2Fe4 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Fe bond distances ranging from 2.47–2.66 Å. In the fifth Fe site, Fe is bonded to three equivalent Nd and nine Fe atoms to form FeNd3Fe9 cuboctahedra that share corners with nine FeNd2Fe10 cuboctahedra, corners with four equivalent NNd2Fe4 octahedra, edges with four FeNd2Fe10 cuboctahedra, faces with four FeNd2Fe10 cuboctahedra, and faces with two equivalent NNd2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are two shorter (2.59 Å) and one longer (2.67 Å) Fe–Fe bond lengths. In the sixth Fe site, Fe is bonded in a single-bond geometry to five Fe and one N atom. The Fe–Fe bond length is 2.66 Å. The Fe–N bond length is 1.93 Å. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to one Nd and thirteen Fe atoms. The Fe–Fe bond length is 2.36 Å. N is bonded to two equivalent Nd and four Fe atoms to form NNd2Fe4 octahedra that share corners with six FeNd2Fe10 cuboctahedra, corners with two equivalent NNd2Fe4 octahedra, and faces with six FeNd2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 61°.
DOI: 10.17188/1751746
title: Materials Data on MgS2 by Materials Project

description: MgS2 is Marcasite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent S1- atoms to form edge-sharing MgS6 octahedra. All Mg–S bond lengths are 2.61 Å. S1- is bonded in a 4-coordinate geometry to three equivalent Mg2+ and one S1- atom. The S–S bond length is 2.10 Å.
DOI: 10.17188/1751748
title: Materials Data on CsMgInF6 by Materials Project

description: CsMgInF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form distorted CsF6 octahedra that share corners with six equivalent MgF6 octahedra and corners with six equivalent InF6 octahedra. The corner-sharing octahedra tilt angles range from 63–74°. There are a spread of Cs–F bond distances ranging from 3.29–3.35 Å. Mg2+ is bonded to six F1- atoms to form MgF6 octahedra that share corners with two equivalent MgF6 octahedra, corners with four equivalent InF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 33–74°. There are two shorter (1.96 Å) and four longer (2.04 Å) Mg–F bond lengths. In3+ is bonded to six F1- atoms to form InF6 octahedra that share corners with two equivalent InF6 octahedra, corners with four equivalent MgF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–74°. There are four shorter (2.08 Å) and two longer (2.15 Å) In–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Mg2+, and one In3+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent In3+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one Cs1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1751749
title: Materials Data on Sr2GdRuO6 by Materials Project

description: Sr2GdRuO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.63 Å. Gd3+ is bonded to six O2- atoms to form GdO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are four shorter (2.26 Å) and two longer (2.27 Å) Gd–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent GdO6 octahedra. The corner-sharing octahedra tilt angles range from 22–28°. All Ru–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Gd3+, and one Ru5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Gd3+, and one Ru5+ atom.
DOI: 10.17188/1751751
title: Materials Data on Ti3MnCu2(PO4)6 by Materials Project

description: Ti3MnCu2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.90 Å) and three longer (2.04 Å) Ti–O bond length. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.98 Å) Ti–O bond length. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.04 Å) Ti–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.08 Å) Mn–O bond lengths. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. All Cu–O bond lengths are 2.23 Å. In the second Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.31 Å) Cu–O bond lengths. 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 MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–47°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu2+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Cu2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1751752
title: Materials Data on CsMg6BO7 by Materials Project

description: CsMg6BO7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Cs is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Cs–O bond distances ranging from 2.54–3.03 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids and edges with four equivalent MgO6 octahedra. There are one shorter (1.98 Å) and four longer (2.47 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids and edges with four equivalent MgO6 octahedra. There are one shorter (1.96 Å) and four longer (2.47 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded in a 1-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.59 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, edges with four equivalent MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Mg–O bond distances ranging from 1.93–2.51 Å. B is bonded in a linear geometry to two O atoms. Both B–O bond lengths are 1.31 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cs, four equivalent Mg, and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs, four equivalent Mg, and one B atom. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra and edges with four equivalent OCs2Mg4 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O site, O is bonded to two equivalent Cs and four Mg atoms to form OCs2Mg4 octahedra that share corners with four equivalent OCs2Mg4 octahedra and edges with six OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–28°. In the fifth O site, O is bonded in a square co-planar geometry to four Mg atoms.
DOI: 10.17188/1751753
title: Materials Data on Ca2WO5 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: 10.17188/1751754
title: Materials Data on NaAlH8(NF3)2 by Materials Project

description: NaAlF6(NH4)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonium molecules and one NaAlF6 framework. In the NaAlF6 framework, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.42 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.84 Å. F1- is bonded in a linear geometry to one Na1+ and one Al3+ atom.