cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269151
title: Materials Data on Sr2LiSiO4F by Materials Project

description: Sr2LiSiO4F crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded to three O2- and two equivalent F1- atoms to form LiO3F2 square pyramids that share corners with two equivalent LiO3F2 square pyramids and corners with three equivalent SiO4 tetrahedra. There are two shorter (2.03 Å) and one longer (2.06 Å) Li–O bond lengths. Both Li–F bond lengths are 2.04 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.10 Å. Both Sr–F bond lengths are 2.78 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent F1- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.90 Å. Both Sr–F bond lengths are 2.64 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent LiO3F2 square pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, four Sr2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, four Sr2+, and one Si4+ atom. F1- is bonded in a distorted linear geometry to two equivalent Li1+ and four Sr2+ atoms.
DOI: 10.17188/1269152
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.66 Å) Si–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269153
title: Materials Data on Tb11O20 by Materials Project

description: Tb11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Tb+3.64+ sites. In the first Tb+3.64+ site, Tb+3.64+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing TbO7 pentagonal bipyramids. There are a spread of Tb–O bond distances ranging from 2.29–2.36 Å. In the second Tb+3.64+ site, Tb+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.65 Å. In the third Tb+3.64+ site, Tb+3.64+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.43 Å. In the fourth Tb+3.64+ site, Tb+3.64+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing TbO7 hexagonal pyramids. There are a spread of Tb–O bond distances ranging from 2.30–2.36 Å. In the fifth Tb+3.64+ site, Tb+3.64+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing TbO7 hexagonal pyramids. There are a spread of Tb–O bond distances ranging from 2.29–2.37 Å. In the sixth Tb+3.64+ site, Tb+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.51 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of distorted corner and edge-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Tb+3.64+ atoms. In the tenth O2- site, O2- is bonded to four Tb+3.64+ atoms to form a mixture of corner and edge-sharing OTb4 tetrahedra.
DOI: 10.17188/1269154
title: Materials Data on K2Cu3(SeO3)4 by Materials Project

description: K2Cu3(SeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.03 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. In the second Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.44 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.82 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cu2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom.
DOI: 10.17188/1269155
title: Materials Data on SrDy2O4 by Materials Project

description: SrDy2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.62–2.92 Å. There are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Dy–O bond distances ranging from 2.22–2.38 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Dy–O bond distances ranging from 2.26–2.34 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Dy3+ atoms to form a mixture of edge and corner-sharing OSr2Dy3 square pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Dy3 trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Dy3+ atoms.
DOI: 10.17188/1269157
title: Materials Data on MgAs2(XeF8)2 by Materials Project

description: MgAs2(XeF8)2 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two MgAs2(XeF8)2 ribbons oriented in the (1, 0, 0) direction. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.02 Å) and one longer (2.14 Å) Xe–F bond lengths. Mg is bonded to six F atoms to form MgF6 octahedra that share corners with four equivalent AsF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are two shorter (1.96 Å) and four longer (2.05 Å) Mg–F bond lengths. As is bonded to six F atoms to form AsF6 octahedra that share corners with two equivalent MgF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of As–F bond distances ranging from 1.75–1.83 Å. There are six inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a bent 150 degrees geometry to one Mg and one As atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one As atom. In the fifth F site, F is bonded in a single-bond geometry to one As atom. In the sixth F site, F is bonded in a linear geometry to one Xe and one Mg atom.
DOI: 10.17188/1269158
title: Materials Data on Eu(IO3)3 by Materials Project

description: Eu(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.97 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Eu3+ and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Eu3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu3+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.89 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Eu3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.81 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent I5+ atoms. There are one shorter (1.86 Å) and one longer (2.43 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Eu3+ and one I5+ atom. The O–I bond length is 1.84 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1269159
title: Materials Data on KClO3 by Materials Project

description: KClO3 is Potassium chlorate-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.87–3.21 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent K and one Cl atom to form a mixture of distorted corner and edge-sharing OK3Cl tetrahedra. The O–Cl bond length is 1.51 Å. In the second O site, O is bonded in a 2-coordinate geometry to three equivalent K and one Cl atom. The O–Cl bond length is 1.50 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.
DOI: 10.17188/1269161
title: Materials Data on Na5FeS4 by Materials Project

description: Na5FeS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.87–3.24 Å. In the second Na1+ site, Na1+ is bonded to four S2- atoms to form distorted NaS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with five NaS4 tetrahedra, corners with three equivalent NaS4 trigonal pyramids, and an edgeedge with one FeS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.73–2.82 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Na–S bond distances ranging from 2.85–2.91 Å. In the fourth Na1+ site, Na1+ is bonded to four S2- atoms to form distorted NaS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with three equivalent NaS4 tetrahedra, corners with six equivalent NaS4 trigonal pyramids, an edgeedge with one NaS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.72–2.99 Å. In the fifth Na1+ site, Na1+ is bonded to four S2- atoms to form distorted NaS4 trigonal pyramids that share corners with two equivalent FeS4 tetrahedra, corners with nine NaS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, and an edgeedge with one FeS4 tetrahedra. There are a spread of Na–S bond distances ranging from 2.88–2.96 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four NaS4 tetrahedra, corners with two equivalent NaS4 trigonal pyramids, edges with two NaS4 tetrahedra, and an edgeedge with one NaS4 trigonal pyramid. There are three shorter (2.29 Å) and one longer (2.30 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe3+ atom. In the second S2- site, S2- is bonded to five Na1+ and one Fe3+ atom to form distorted corner-sharing SNa5Fe octahedra. The corner-sharing octahedral tilt angles are 74°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Na1+ and one Fe3+ atom. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to six Na1+ and one Fe3+ atom.
DOI: 10.17188/1269162
title: Materials Data on Pr6S4N3Cl by Materials Project

description: Pr6N3S4Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to two N3-, two equivalent S2-, and two equivalent Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Pr–N bond lengths. Both Pr–S bond lengths are 2.76 Å. Both Pr–Cl bond lengths are 3.09 Å. In the second Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3- and five S2- atoms. The Pr–N bond length is 2.22 Å. There are a spread of Pr–S bond distances ranging from 2.92–3.04 Å. In the third Pr3+ site, Pr3+ is bonded in a 3-coordinate geometry to three equivalent N3- and four S2- atoms. There are one shorter (2.36 Å) and two longer (2.44 Å) Pr–N bond lengths. There are a spread of Pr–S bond distances ranging from 3.00–3.40 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to two N3-, two equivalent S2-, and two equivalent Cl1- atoms. There are one shorter (2.27 Å) and one longer (2.38 Å) Pr–N bond lengths. Both Pr–S bond lengths are 2.87 Å. Both Pr–Cl bond lengths are 3.04 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3-, three S2-, and two equivalent Cl1- atoms. Both Pr–N bond lengths are 2.52 Å. There are two shorter (2.91 Å) and one longer (2.95 Å) Pr–S bond lengths. There are one shorter (3.05 Å) and one longer (3.41 Å) Pr–Cl bond lengths. In the sixth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Pr–N bond lengths are 2.44 Å. There are a spread of Pr–S bond distances ranging from 2.82–3.38 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with two equivalent NPr4 tetrahedra, corners with two equivalent SPr4 trigonal pyramids, an edgeedge with one NPr4 tetrahedra, and an edgeedge with one SPr4 trigonal pyramid. In the second N3- site, N3- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing NPr4 tetrahedra. In the third N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with two equivalent NPr4 tetrahedra, corners with two equivalent SPr4 trigonal pyramids, edges with two equivalent NPr4 tetrahedra, and an edgeedge with one SPr4 trigonal pyramid. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share corners with four NPr4 tetrahedra, corners with two equivalent SPr4 trigonal pyramids, and edges with two NPr4 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to six Pr3+ atoms. Cl1- is bonded in a 5-coordinate geometry to six Pr3+ atoms.
DOI: 10.17188/1269164
title: Materials Data on Cs3Ta2S11 by Materials Project

description: Cs3Ta2S11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.54–3.93 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.57–4.00 Å. In the third Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten S+1.18- atoms. There are a spread of Cs–S bond distances ranging from 3.53–4.24 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.99 Å. In the second Ta5+ site, Ta5+ is bonded in a 7-coordinate geometry to seven S+1.18- atoms. There are a spread of Ta–S bond distances ranging from 2.24–2.93 Å. There are eleven inequivalent S+1.18- sites. In the first S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+, one Ta5+, and one S+1.18- atom. The S–S bond length is 2.09 Å. In the second S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Ta5+ atoms. In the third S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Ta5+ atom. In the fourth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Ta5+ atom. In the fifth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and two Ta5+ atoms. In the sixth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to three Cs1+ and one Ta5+ atom. In the seventh S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to two Cs1+, one Ta5+, and one S+1.18- atom. In the eighth S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to three Cs1+ and one Ta5+ atom. In the ninth S+1.18- site, S+1.18- is bonded in a 1-coordinate geometry to four Cs1+ and one Ta5+ atom. In the tenth S+1.18- site, S+1.18- is bonded in a 2-coordinate geometry to one Cs1+ and two Ta5+ atoms. In the eleventh S+1.18- site, S+1.18- is bonded in a distorted single-bond geometry to four Cs1+ and one Ta5+ atom.
DOI: 10.17188/1269165
title: Materials Data on CuMoF6 by Materials Project

description: MoCuF6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one MoCuF6 ribbon oriented in the (1, 1, 1) direction. Mo5+ is bonded in a linear geometry to two equivalent F1- atoms. Both Mo–F bond lengths are 1.18 Å. Cu1+ is bonded in a distorted octahedral geometry to six F1- atoms. There are a spread of Cu–F bond distances ranging from 1.90–2.56 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Cu1+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one Cu1+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cu1+ atom.
DOI: 10.17188/1269166
title: Materials Data on AgBiSCl2 by Materials Project

description: AgBiSCl2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ag1+ is bonded to two equivalent S2- and four equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing AgS2Cl4 octahedra. The corner-sharing octahedral tilt angles are 57°. Both Ag–S bond lengths are 2.47 Å. All Ag–Cl bond lengths are 3.09 Å. Bi3+ is bonded in a 8-coordinate geometry to two equivalent S2- and six equivalent Cl1- atoms. Both Bi–S bond lengths are 2.71 Å. There are two shorter (2.81 Å) and four longer (3.21 Å) Bi–Cl bond lengths. S2- is bonded to two equivalent Ag1+ and two equivalent Bi3+ atoms to form distorted corner-sharing SAg2Bi2 tetrahedra. Cl1- is bonded in a 5-coordinate geometry to two equivalent Ag1+ and three equivalent Bi3+ atoms.
DOI: 10.17188/1269167
title: Materials Data on Dy3S4 by Materials Project

description: Dy3S4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Dy is bonded to eight equivalent S atoms to form a mixture of distorted edge, face, and corner-sharing DyS8 hexagonal bipyramids. There are four shorter (2.77 Å) and four longer (2.99 Å) Dy–S bond lengths. S is bonded to six equivalent Dy atoms to form a mixture of distorted edge, face, and corner-sharing SDy6 octahedra. The corner-sharing octahedra tilt angles range from 19–49°.
DOI: 10.17188/1269169
title: Materials Data on NaFeF4 (SG:14) 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