cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269244
title: Materials Data on Na3Ce2C4O12F by Materials Project

description: Na3Ce2C4O12F crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.56 Å) and six longer (2.72 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.38 Å. Ce3+ is bonded in a 10-coordinate geometry to nine O2- and one F1- atom. There are three shorter (2.52 Å) and six longer (2.66 Å) Ce–O bond lengths. The Ce–F bond length is 2.40 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.29 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+, one Ce3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Ce3+, and one C4+ atom. F1- is bonded in a distorted linear geometry to two equivalent Ce3+ atoms.
DOI: 10.17188/1269245
title: Materials Data on KLiYF5 by Materials Project

description: LiKYF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.66–3.17 Å. Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.64 Å. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.23–2.36 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and one Y3+ atom. In the second F1- site, F1- is bonded in a 1-coordinate geometry to one K1+, one Li1+, and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Li1+, and two equivalent Y3+ atoms. In the fifth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+, two equivalent Li1+, and one Y3+ atom.
DOI: 10.17188/1269246
title: Materials Data on CuC3(OF)3 by Materials Project

description: CuC2O3CF3 crystallizes in the monoclinic C2/c space group. The structure is one-dimensional and consists of eight fluoroform molecules and two CuC2O3 ribbons oriented in the (0, 0, 1) direction. In each CuC2O3 ribbon, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to one C+2.67+ and three O2- atoms. The Cu–C bond length is 1.78 Å. There are a spread of Cu–O bond distances ranging from 2.00–2.28 Å. There are two inequivalent C+2.67+ sites. In the first C+2.67+ site, C+2.67+ is bonded in a linear geometry to one Cu1+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+2.67+ site, C+2.67+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.27 Å) C–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+ and one C+2.67+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.67+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cu1+ and one C+2.67+ atom.
DOI: 10.17188/1269247
title: Materials Data on Cs5Nb2S4Br9 by Materials Project

description: Cs5Nb2S4Br9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent S2- and eight Br+0.33- atoms. Both Cs–S bond lengths are 4.03 Å. There are a spread of Cs–Br bond distances ranging from 3.61–3.92 Å. In the second Cs1+ site, Cs1+ is bonded to six Br+0.33- atoms to form corner-sharing CsBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.59 Å) and two longer (3.86 Å) Cs–Br bond lengths. Nb3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Br+0.33- atoms. All Nb–S bond lengths are 2.51 Å. There are two shorter (2.72 Å) and two longer (2.83 Å) Nb–Br bond lengths. S2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, two equivalent Nb3+, and two equivalent Br+0.33- atoms. Both S–Br bond lengths are 3.29 Å. There are three inequivalent Br+0.33- sites. In the first Br+0.33- site, Br+0.33- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Nb3+ atom. In the second Br+0.33- site, Br+0.33- is bonded in a 7-coordinate geometry to four Cs1+, one Nb3+, and two equivalent S2- atoms. In the third Br+0.33- site, Br+0.33- is bonded to six Cs1+ atoms to form corner-sharing BrCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1269248
title: Materials Data on YF3 by Materials Project

description: YF3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to ten F1- atoms. There are eight shorter (2.36 Å) and two longer (2.69 Å) Y–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal non-coplanar geometry to three equivalent Y3+ and one F1- atom. The F–F bond length is 2.40 Å. In the second F1- site, F1- is bonded in a 6-coordinate geometry to six equivalent Y3+ and eight equivalent F1- atoms.
DOI: 10.17188/1269249
title: Materials Data on Xe2NO2F13 by Materials Project

description: Xe2F13NO2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four hydroxylamine, n-hydroxy- molecules and four Xe2F13 clusters. In each Xe2F13 cluster, there are two inequivalent Xe sites. In the first Xe site, Xe is bonded in a 6-coordinate geometry to eight F atoms. There are a spread of Xe–F bond distances ranging from 2.00–2.59 Å. In the second Xe site, Xe is bonded in a distorted pentagonal bipyramidal geometry to seven F atoms. There are a spread of Xe–F bond distances ranging from 2.00–2.24 Å. There are nine inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe 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 distorted bent 120 degrees geometry to two Xe atoms. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom. In the sixth F site, F is bonded in a single-bond geometry to one Xe atom. In the seventh F site, F is bonded in a single-bond geometry to one Xe atom. In the eighth F site, F is bonded in a single-bond geometry to one Xe atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe atom.
DOI: 10.17188/1269250
title: Materials Data on Mn3(AgO2)4 (SG:155) 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: 10.17188/1269251
title: Materials Data on La3Si2S8Cl by Materials Project

description: La3Si2S8Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of La–S bond distances ranging from 2.94–3.16 Å. The La–Cl bond length is 3.35 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight S2- and one Cl1- atom. There are a spread of La–S bond distances ranging from 2.92–3.39 Å. The La–Cl bond length is 2.96 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Si–S bond distances ranging from 2.12–2.14 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three La3+ and one Si4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three equivalent La3+ and one Si4+ atom. Cl1- is bonded in a 1-coordinate geometry to three La3+ atoms.
DOI: 10.17188/1269252
title: Materials Data on Dy3S3N by Materials Project

description: Dy3NS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 1-coordinate geometry to one N3- and six S2- atoms. The Dy–N bond length is 2.25 Å. There are a spread of Dy–S bond distances ranging from 2.72–3.06 Å. In the second Dy3+ site, Dy3+ is bonded to one N3- and five S2- atoms to form distorted edge-sharing DyS5N octahedra. The Dy–N bond length is 2.18 Å. There are a spread of Dy–S bond distances ranging from 2.74–3.00 Å. In the third Dy3+ site, Dy3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four S2- atoms. Both Dy–N bond lengths are 2.28 Å. There are a spread of Dy–S bond distances ranging from 2.76–2.93 Å. N3- is bonded to four Dy3+ atoms to form NDy4 tetrahedra that share corners with two equivalent SDy5 square pyramids, corners with two equivalent NDy4 tetrahedra, and edges with three equivalent SDy5 square pyramids. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Dy3+ atoms to form distorted SDy5 square pyramids that share corners with two equivalent NDy4 tetrahedra, edges with four equivalent SDy5 square pyramids, and edges with three equivalent NDy4 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five Dy3+ atoms.
DOI: 10.17188/1269253
title: Materials Data on KSrB5O9 by Materials Project

description: KSrB5O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.00 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.10 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.53 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Sr2+, and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, two equivalent Sr2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms.
DOI: 10.17188/1269254
title: Materials Data on Tm2O3 by Materials Project

description: Tm2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.20–2.53 Å. In the second Tm3+ site, Tm3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tm–O bond distances ranging from 2.21–2.70 Å. In the third Tm3+ site, Tm3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TmO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tm–O bond distances ranging from 2.17–2.43 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Tm3+ atoms to form distorted OTm5 square pyramids that share corners with seven OTm4 tetrahedra, corners with two equivalent OTm4 trigonal pyramids, edges with two equivalent OTm6 octahedra, edges with two equivalent OTm5 square pyramids, edges with three OTm4 tetrahedra, and edges with three equivalent OTm4 trigonal pyramids. In the second O2- site, O2- is bonded to four Tm3+ atoms to form distorted OTm4 trigonal pyramids that share a cornercorner with one OTm6 octahedra, corners with two equivalent OTm5 square pyramids, corners with nine OTm4 tetrahedra, corners with two equivalent OTm4 trigonal pyramids, edges with three equivalent OTm5 square pyramids, and edges with two equivalent OTm4 trigonal pyramids. The corner-sharing octahedral tilt angles are 38°. In the third O2- site, O2- is bonded to four Tm3+ atoms to form distorted OTm4 tetrahedra that share corners with two equivalent OTm6 octahedra, corners with two equivalent OTm5 square pyramids, corners with four OTm4 tetrahedra, corners with six equivalent OTm4 trigonal pyramids, an edgeedge with one OTm6 octahedra, edges with two equivalent OTm5 square pyramids, and an edgeedge with one OTm4 tetrahedra. The corner-sharing octahedral tilt angles are 13°. In the fourth O2- site, O2- is bonded to four Tm3+ atoms to form OTm4 tetrahedra that share a cornercorner with one OTm6 octahedra, corners with five equivalent OTm5 square pyramids, corners with four OTm4 tetrahedra, corners with three equivalent OTm4 trigonal pyramids, edges with two equivalent OTm6 octahedra, an edgeedge with one OTm5 square pyramid, and edges with two equivalent OTm4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the fifth O2- site, O2- is bonded to six Tm3+ atoms to form OTm6 octahedra that share corners with six OTm4 tetrahedra, corners with two equivalent OTm4 trigonal pyramids, edges with two equivalent OTm6 octahedra, edges with four equivalent OTm5 square pyramids, and edges with six OTm4 tetrahedra.
DOI: 10.17188/1269256
title: Materials Data on Li3Fe2(AsO4)3 (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
DOI: 10.17188/1269257
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the cubic Fd-3c space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.72 Å. 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 120 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: 10.17188/1269258
title: Materials Data on Na3BeAl(SiO4)2 by Materials Project

description: Na3BeAl(SiO4)2 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.68 Å. Be2+ is bonded to four O2- atoms to form BeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Be–O bond length. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent BeO4 tetrahedra and corners with two equivalent AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Be2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Be2+, and one Si4+ atom.
DOI: 10.17188/1269259
title: Materials Data on Ba3EuRu2O9 by Materials Project

description: Ba3EuRu2O9 is (Cubic) Perovskite-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with nine BaO12 cuboctahedra, corners with three equivalent RuO6 octahedra, faces with seven BaO12 cuboctahedra, faces with three equivalent EuO6 octahedra, and faces with four equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Ba–O bond distances ranging from 2.89–3.22 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with two equivalent EuO6 octahedra, and faces with six equivalent RuO6 octahedra. There are six shorter (2.99 Å) and six longer (3.01 Å) Ba–O bond lengths. Eu3+ is bonded to six equivalent O2- atoms to form EuO6 octahedra that share corners with six equivalent RuO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. All Eu–O bond lengths are 2.30 Å. Ru+4.50+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with three equivalent BaO12 cuboctahedra, corners with three equivalent EuO6 octahedra, faces with seven BaO12 cuboctahedra, and a faceface with one RuO6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (1.94 Å) and three longer (2.06 Å) Ru–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+, one Eu3+, and one Ru+4.50+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Ru+4.50+ atoms.
DOI: 10.17188/1269260
title: Materials Data on SiO2 by Materials Project

description: SiO2 is Low Tridymite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms.
DOI: 10.17188/1269261
title: Materials Data on KRb2CrF6 by Materials Project

description: Rb2KCrF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent CrF6 octahedra. All Rb–F bond lengths are 3.20 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.55 Å. Cr3+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 1.95 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Cr3+ atom.