cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1285547
title: Materials Data on LiCa9Co(PO4)7 by Materials Project

description: LiCa9Co(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.26 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.89 Å. In the second Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.76 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.72 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Co–O bond lengths. There are three 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 CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is three shorter (1.55 Å) and one longer (1.56 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 CoO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ca2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Co2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom.
DOI: 10.17188/1285548
title: Materials Data on SmB6 by Materials Project

description: SmB6 is Calcium hexaboride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm is bonded in a 1-coordinate geometry to twenty-four equivalent B atoms. All Sm–B bond lengths are 3.03 Å. B is bonded in a 1-coordinate geometry to four equivalent Sm and five equivalent B atoms. There is one shorter (1.64 Å) and four longer (1.75 Å) B–B bond length.
DOI: 10.17188/1285550
title: Materials Data on CsUV3O11 (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: 10.17188/1285551
title: Materials Data on Sb3WC6O6F17 by Materials Project

description: WSbF6(CO)6Sb2F11 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of twelve formaldehyde molecules, two Sb2F11 clusters, and two WSbF6 clusters. In each Sb2F11 cluster, there are two inequivalent Sb+0.33- sites. In the first Sb+0.33- site, Sb+0.33- is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb+0.33- site, Sb+0.33- is bonded to six F1- atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Sb–F bond distances ranging from 1.90–2.10 Å. There are eleven inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb+0.33- atoms. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In each WSbF6 cluster, W6+ is bonded in a single-bond geometry to one F1- atom. The W–F bond length is 2.14 Å. Sb+0.33- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.89–2.09 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to one W6+ and one Sb+0.33- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb+0.33- atom.
DOI: 10.17188/1285552
title: Materials Data on KTb2Cu(MoO4)4 by Materials Project

description: KTb2Cu(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.23 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.50 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–1.88 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.87 Å. Cu1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.06–2.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Tb3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Mo6+, and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tb3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Tb3+, and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Cu1+ atom.
DOI: 10.17188/1285553
title: Materials Data on Mn2SnC9ClO9 by Materials Project

description: Mn(CO)5Mn(CO)4SnCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four tin chloride (sncl) molecules, four Mn(CO)4 clusters, and four Mn(CO)5 clusters. In each Mn(CO)4 cluster, Mn2+ is bonded in a rectangular see-saw-like geometry to four C+1.44+ atoms. There are a spread of Mn–C bond distances ranging from 1.81–1.87 Å. There are four inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the second C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In each Mn(CO)5 cluster, Mn2+ is bonded in a square pyramidal geometry to five C+1.44+ atoms. There are a spread of Mn–C bond distances ranging from 1.82–1.88 Å. There are five inequivalent C+1.44+ sites. In the first C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the second C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fourth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. In the fifth C+1.44+ site, C+1.44+ is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.15 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+1.44+ atom.
DOI: 10.17188/1285558
title: Materials Data on Mn7SbAsO12 by Materials Project

description: Mn7SbAsO12 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with seven MnO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are three shorter (2.07 Å) and one longer (2.16 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent MnO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 2.20–2.30 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent AsO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.17–2.33 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with two equivalent AsO4 tetrahedra, and edges with eight MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are four shorter (2.20 Å) and two longer (2.34 Å) Mn–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.02 Å) and four longer (2.03 Å) Sb–O bond lengths. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with eight MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Sb5+ atom. In the second O2- site, O2- is bonded to five Mn2+ atoms to form a mixture of corner and edge-sharing OMn5 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Mn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn2+ and one Sb5+ atom.
DOI: 10.17188/1285559
title: Materials Data on Sb2Te by Materials Project

description: Sb2Te is Calaverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two antimony molecules and one Sb4Te3 sheet oriented in the (0, 0, 1) direction. In the Sb4Te3 sheet, there are two inequivalent Sb1+ sites. In the first Sb1+ site, Sb1+ is bonded in a 3-coordinate geometry to three equivalent Te2- atoms. All Sb–Te bond lengths are 3.57 Å. In the second Sb1+ site, Sb1+ is bonded to six Te2- atoms to form a mixture of corner and edge-sharing SbTe6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.04 Å) and three longer (3.20 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to six equivalent Sb1+ atoms to form a mixture of corner and edge-sharing TeSb6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the second Te2- site, Te2- is bonded to six Sb1+ atoms to form a mixture of distorted corner and edge-sharing TeSb6 octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1285561
title: Materials Data on Li2Co3(SeO3)4 (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: 10.17188/1285562
title: Materials Data on Na2TiFe(PO4)3 by Materials Project

description: Na2FeTi(PO4)3 crystallizes in the cubic P2_13 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 O2- atoms. There are a spread of Na–O bond distances ranging from 2.80–3.07 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.86–3.09 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (2.00 Å) Ti–O bond length. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.97 Å) and three longer (2.00 Å) Fe–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Na1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two Na1+, one Ti4+, and one P5+ atom.
DOI: 10.17188/1285563
title: Materials Data on ScPS4 by Materials Project

description: ScPS4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one ScPS4 sheet oriented in the (0, 0, 1) direction. Sc3+ is bonded to seven S2- atoms to form distorted ScS7 pentagonal bipyramids that share a cornercorner with one PS4 tetrahedra, edges with three equivalent ScS7 pentagonal bipyramids, and edges with three equivalent PS4 tetrahedra. There are a spread of Sc–S bond distances ranging from 2.56–2.81 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ScS7 pentagonal bipyramid and edges with three equivalent ScS7 pentagonal bipyramids. There are a spread of P–S bond distances ranging from 2.02–2.07 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Sc3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sc3+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sc3+ and one P5+ atom.
DOI: 10.17188/1285568
title: Materials Data on GeSe by Materials Project

description: GeSe crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two GeSe sheets oriented in the (0, 0, 1) direction. Ge2+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. There are one shorter (2.59 Å) and two longer (2.61 Å) Ge–Se bond lengths. Se2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ge2+ atoms.
DOI: 10.17188/1285571
title: Materials Data on Cs2U2Mo3O16 (SG:86) 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: 10.17188/1285573
title: Materials Data on Eu4Mo4O11 (SG:55) 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: 10.17188/1285574
title: Materials Data on NaTiO2 by Materials Project

description: NaTiO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Na–O bond lengths are 2.39 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with six equivalent NaO6 octahedra, and edges with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 10°. All Ti–O bond lengths are 2.09 Å. O2- is bonded to three equivalent Na1+ and three equivalent Ti3+ atoms to form a mixture of edge and corner-sharing ONa3Ti3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1285575
title: Materials Data on CePPd by Materials Project

description: CePdP is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ce is bonded to six equivalent Pd and six equivalent P atoms to form a mixture of edge and face-sharing CeP6Pd6 cuboctahedra. All Ce–Pd bond lengths are 3.13 Å. All Ce–P bond lengths are 3.13 Å. Pd is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent P atoms. All Pd–P bond lengths are 2.43 Å. P is bonded in a 9-coordinate geometry to six equivalent Ce and three equivalent Pd atoms.
DOI: 10.17188/1285576
title: Materials Data on SrNbO3 by Materials Project

description: SrNbO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve equivalent O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, and faces with eight equivalent NbO6 octahedra. All Sr–O bond lengths are 2.89 Å. Nb4+ is bonded to six equivalent O2- atoms to form NbO6 octahedra that share corners with six equivalent NbO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–O bond lengths are 2.04 Å. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb4+ atoms.
DOI: 10.17188/1285577
title: Materials Data on NbSe2 by Materials Project

description: NbSe2 is Molybdenite-like structured and crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two NbSe2 sheets oriented in the (0, 0, 1) direction. Nb4+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing NbSe6 pentagonal pyramids. All Nb–Se bond lengths are 2.62 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Nb4+ atoms.
DOI: 10.17188/1285578
title: Materials Data on GaAg(PSe3)2 by Materials Project

description: AgGa(PSe3)2 crystallizes in the trigonal P-31c space group. The structure is two-dimensional and consists of two AgGa(PSe3)2 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share edges with three equivalent GaSe6 octahedra. All Ag–Se bond lengths are 2.90 Å. Ga3+ is bonded to six equivalent Se2- atoms to form GaSe6 octahedra that share edges with three equivalent AgSe6 octahedra. All Ga–Se bond lengths are 2.65 Å. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.23 Å. Se2- is bonded in a 3-coordinate geometry to one Ag1+, one Ga3+, and one P4+ atom.
DOI: 10.17188/1285579
title: Materials Data on KRb2YF6 by Materials Project

description: Rb2KYF6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Rb–F bond distances ranging from 2.83–3.37 Å. K1+ is bonded to six F1- atoms to form KF6 octahedra that share corners with six equivalent YF6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of K–F bond distances ranging from 2.65–2.69 Å. Y3+ is bonded to six F1- atoms to form YF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are four shorter (2.20 Å) and two longer (2.21 Å) Y–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one K1+, and one Y3+ atom. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three equivalent Rb1+, one K1+, and one Y3+ atom. In the third F1- site, F1- is bonded to two equivalent Rb1+, one K1+, and one Y3+ atom to form distorted corner-sharing FKRb2Y tetrahedra.