cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1202056
title: Materials Data on La2Re3B7 by Materials Project

description: La2Re3B7 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Pcca space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to twelve B+2.14- atoms. There are a spread of La–B bond distances ranging from 2.77–3.37 Å. There are two inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a 6-coordinate geometry to six B+2.14- atoms. There are a spread of Re–B bond distances ranging from 2.11–2.30 Å. In the second Re3+ site, Re3+ is bonded in a 8-coordinate geometry to eight B+2.14- atoms. There are a spread of Re–B bond distances ranging from 2.22–2.31 Å. There are four inequivalent B+2.14- sites. In the first B+2.14- site, B+2.14- is bonded in a 9-coordinate geometry to four equivalent La3+, two Re3+, and three B+2.14- atoms. There are a spread of B–B bond distances ranging from 1.68–1.86 Å. In the second B+2.14- site, B+2.14- is bonded in a 3-coordinate geometry to three equivalent La3+, three Re3+, and three B+2.14- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) B–B bond length. In the third B+2.14- site, B+2.14- is bonded in a 8-coordinate geometry to four equivalent La3+, two equivalent Re3+, and two equivalent B+2.14- atoms. In the fourth B+2.14- site, B+2.14- is bonded in a 8-coordinate geometry to three equivalent La3+, four Re3+, and one B+2.14- atom.
DOI: 10.17188/1202057
title: Materials Data on ErNiB4 by Materials Project

description: ErNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.78 Å) and eight longer (2.83 Å) Er–B bond lengths. In the second Er3+ site, Er3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Er–B bond distances ranging from 2.76–2.86 Å. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.07 Å) and four longer (2.18 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Er3+, two equivalent Ni3+, and three B+1.50- atoms. There is one shorter (1.68 Å) and two longer (1.75 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Er3+, one Ni3+, and four B+1.50- atoms. There is one shorter (1.67 Å) and one longer (1.74 Å) B–B bond length.
DOI: 10.17188/1202058
title: Materials Data on BF3 by Materials Project

description: BF3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boron trifluoride molecules.
DOI: 10.17188/1202059
title: Materials Data on Ba(NO2)2 by Materials Project

description: Ba(NO2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.12 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.29 Å) N–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Ba2+ and one N3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one N3+ atom.
DOI: 10.17188/1202060
title: Materials Data on Zr3AlN by Materials Project

description: Zr3AlN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Al and two equivalent N atoms. Both Zr–Al bond lengths are 2.89 Å. Both Zr–N bond lengths are 2.32 Å. In the second Zr site, Zr is bonded in a distorted L-shaped geometry to three equivalent Al and two equivalent N atoms. There are two shorter (2.91 Å) and one longer (2.99 Å) Zr–Al bond lengths. Both Zr–N bond lengths are 2.27 Å. Al is bonded in a 9-coordinate geometry to eight Zr atoms. N is bonded to six Zr atoms to form a mixture of edge and corner-sharing NZr6 octahedra. The corner-sharing octahedral tilt angles are 26°.
DOI: 10.17188/1202061
title: Materials Data on Cd3AsCl3 by Materials Project

description: Cd3AsCl3 is Hausmannite-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to one As3- and five Cl1- atoms to form distorted CdAsCl5 octahedra that share corners with eight CdAsCl5 octahedra and edges with two equivalent CdAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. The Cd–As bond length is 2.59 Å. There are a spread of Cd–Cl bond distances ranging from 2.54–3.20 Å. In the second Cd2+ site, Cd2+ is bonded to two equivalent As3- and four Cl1- atoms to form a mixture of corner and edge-sharing CdAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. Both Cd–As bond lengths are 2.57 Å. There are two shorter (3.16 Å) and two longer (3.24 Å) Cd–Cl bond lengths. In the third Cd2+ site, Cd2+ is bonded in a rectangular see-saw-like geometry to one As3- and three Cl1- atoms. The Cd–As bond length is 2.57 Å. There are two shorter (2.59 Å) and one longer (2.68 Å) Cd–Cl bond lengths. As3- is bonded to four Cd2+ atoms to form corner-sharing AsCd4 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Cd2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Cd2+ atoms.
DOI: 10.17188/1202062
title: Materials Data on LiIr by Materials Project

description: LiIr crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Li is bonded to six equivalent Ir atoms to form a mixture of distorted face, edge, and corner-sharing LiIr6 cuboctahedra. All Li–Ir bond lengths are 2.69 Å. Ir is bonded to six equivalent Li atoms to form a mixture of distorted face, edge, and corner-sharing IrLi6 cuboctahedra.
DOI: 10.17188/1202063
title: Materials Data on K4MnCl6 by Materials Project

description: K4MnCl6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. There are four shorter (3.19 Å) and two longer (3.20 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Cl1- atoms. All K–Cl bond lengths are 3.20 Å. Mn2+ is bonded in an octahedral geometry to six equivalent Cl1- atoms. All Mn–Cl bond lengths are 2.57 Å. Cl1- is bonded to four K1+ and one Mn2+ atom to form a mixture of distorted face and corner-sharing ClK4Mn square pyramids.
DOI: 10.17188/1202064
title: Materials Data on BiSe by Materials Project

description: BiSe is Calaverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two bismuth molecules and two Bi2Se3 sheets oriented in the (0, 0, 1) direction. In each Bi2Se3 sheet, there are two inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.91 Å) and three longer (3.09 Å) Bi–Se bond lengths. In the second Bi2+ site, Bi2+ is bonded to six Se2- atoms to form a mixture of corner and edge-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.89 Å) and three longer (3.12 Å) Bi–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi2+ atoms. In the second Se2- site, Se2- is bonded to six Bi2+ atoms to form edge-sharing SeBi6 octahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent Bi2+ atoms.
DOI: 10.17188/1202065
title: Materials Data on FeSbS by Materials Project

description: FeSbS crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to three equivalent Sb1- and three equivalent S2- atoms to form distorted FeSb3S3 octahedra that share corners with eight equivalent FeSb3S3 octahedra, corners with three equivalent SbFe3S tetrahedra, corners with three equivalent SFe3Sb tetrahedra, and edges with two equivalent FeSb3S3 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Fe–Sb bond distances ranging from 2.55–2.60 Å. There are a spread of Fe–S bond distances ranging from 2.21–2.26 Å. Sb1- is bonded to three equivalent Fe3+ and one S2- atom to form distorted SbFe3S tetrahedra that share corners with three equivalent FeSb3S3 octahedra, corners with four equivalent SbFe3S tetrahedra, corners with nine equivalent SFe3Sb tetrahedra, and an edgeedge with one SbFe3S tetrahedra. The corner-sharing octahedra tilt angles range from 70–77°. The Sb–S bond length is 2.62 Å. S2- is bonded to three equivalent Fe3+ and one Sb1- atom to form distorted SFe3Sb tetrahedra that share corners with three equivalent FeSb3S3 octahedra, corners with four equivalent SFe3Sb tetrahedra, corners with nine equivalent SbFe3S tetrahedra, and an edgeedge with one SFe3Sb tetrahedra. The corner-sharing octahedra tilt angles range from 74–78°.
DOI: 10.17188/1202067
title: Materials Data on Fe12N5 by Materials Project

description: Fe12N5 crystallizes in the trigonal P-31m space group. The structure is three-dimensional. there are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a bent 120 degrees geometry to two N atoms. There is one shorter (1.89 Å) and one longer (1.92 Å) Fe–N bond length. In the second Fe site, Fe is bonded in a distorted T-shaped geometry to three N atoms. There is one shorter (1.91 Å) and two longer (1.95 Å) Fe–N bond length. In the third Fe site, Fe is bonded in a distorted trigonal planar geometry to three N atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Fe–N bond length. There are three inequivalent N sites. In the first N site, N is bonded to six equivalent Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second N site, N is bonded to six Fe atoms to form a mixture of edge and corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. In the third N site, N is bonded to six Fe atoms to form corner-sharing NFe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°.
DOI: 10.17188/1202068
title: Materials Data on Bi2Te2S by Materials Project

description: Bi2Te2S is MAX Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Bi2Te2S sheets oriented in the (0, 0, 1) direction. Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form a mixture of edge and corner-sharing BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Te bond lengths are 3.06 Å. All Bi–S bond lengths are 3.03 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. S2- is bonded to six equivalent Bi3+ atoms to form edge-sharing SBi6 octahedra.
DOI: 10.17188/1202069
title: Materials Data on BiAsO4 by Materials Project

description: BiAsO4 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.70 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Bi3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one As5+ atom.
DOI: 10.17188/1202070
title: Materials Data on Na3BiO3 by Materials Project

description: Na3BiO3 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Na1+ is bonded to five equivalent O2- atoms to form a mixture of corner and edge-sharing NaO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.37–2.50 Å. Bi3+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.10 Å. O2- is bonded to five equivalent Na1+ and one Bi3+ atom to form a mixture of corner and edge-sharing ONa5Bi octahedra. The corner-sharing octahedral tilt angles are 18°.
DOI: 10.17188/1202071
title: Materials Data on K2BeO2 by Materials Project

description: K2BeO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.91 Å. In the second K1+ site, K1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.14 Å. Be2+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Be–O bond distances ranging from 1.50–1.61 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six K1+ and one Be2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two equivalent Be2+ atoms.
DOI: 10.17188/1202072
title: Materials Data on AgBiSe2 by Materials Project

description: AgBiSe2 is Caswellsilverite structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Se2- atoms to form AgSe6 octahedra that share corners with six BiSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.89 Å) and three longer (2.90 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded to six equivalent Se2- atoms to form AgSe6 octahedra that share corners with six equivalent BiSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Ag–Se bond lengths are 2.89 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with six AgSe6 octahedra, edges with six AgSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are three shorter (2.98 Å) and three longer (2.99 Å) Bi–Se bond lengths. In the second Bi3+ site, Bi3+ is bonded to six equivalent Se2- atoms to form BiSe6 octahedra that share corners with six equivalent AgSe6 octahedra, edges with six equivalent AgSe6 octahedra, and edges with six equivalent BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. All Bi–Se bond lengths are 2.98 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third Se2- site, Se2- is bonded to three equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of edge and corner-sharing SeAg3Bi3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1202074
title: Materials Data on Sc3Si4Ni11 by Materials Project

description: Sc3Ni11Si4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to ten Ni and five Si atoms. There are a spread of Sc–Ni bond distances ranging from 2.73–2.92 Å. There are one shorter (2.72 Å) and four longer (2.96 Å) Sc–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.53–2.62 Å. There are one shorter (2.47 Å) and two longer (2.52 Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two equivalent Sc, eight Ni, and two equivalent Si atoms. There are two shorter (2.51 Å) and two longer (2.56 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.24 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Sc, six Ni, and three equivalent Si atoms. All Ni–Si bond lengths are 2.29 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Ni atoms. In the second Si site, Si is bonded to four equivalent Sc and eight Ni atoms to form a mixture of corner and face-sharing SiSc4Ni8 cuboctahedra.
DOI: 10.17188/1202075
title: Materials Data on Ti8C5 by Materials Project

description: Ti8C5 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ti+2.50+ sites. In the first Ti+2.50+ site, Ti+2.50+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Ti–C bond lengths are 2.12 Å. In the second Ti+2.50+ site, Ti+2.50+ is bonded in a rectangular see-saw-like geometry to four C4- atoms. There are a spread of Ti–C bond distances ranging from 2.11–2.17 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to six Ti+2.50+ atoms to form edge-sharing CTi6 octahedra. In the second C4- site, C4- is bonded to six equivalent Ti+2.50+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third C4- site, C4- is bonded to six equivalent Ti+2.50+ atoms to form a mixture of edge and corner-sharing CTi6 octahedra. The corner-sharing octahedral tilt angles are 4°.
DOI: 10.17188/1202076
title: Materials Data on Ti2PCl13 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: 10.17188/1202077
title: Materials Data on GeI2 by Materials Project

description: GeI2 is trigonal omega-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of three GeI2 sheets oriented in the (0, 0, 1) direction. Ge2+ is bonded to six equivalent I1- atoms to form edge-sharing GeI6 octahedra. All Ge–I bond lengths are 3.03 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Ge2+ atoms.
DOI: 10.17188/1202078
title: Materials Data on TbCl by Materials Project

description: TbCl crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six TbCl sheets oriented in the (0, 0, 1) direction. Tb is bonded in a 3-coordinate geometry to three equivalent Cl atoms. All Tb–Cl bond lengths are 2.79 Å. Cl is bonded in a distorted T-shaped geometry to three equivalent Tb atoms.
DOI: 10.17188/1202079
title: Materials Data on TbBr by Materials Project

description: TbBr crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of six TbBr sheets oriented in the (0, 0, 1) direction. Tb is bonded in a 3-coordinate geometry to three equivalent Br atoms. All Tb–Br bond lengths are 2.93 Å. Br is bonded in a 3-coordinate geometry to three equivalent Tb atoms.
DOI: 10.17188/1202080
title: Materials Data on KEr2F7 by Materials Project

description: KEr2F7 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to nine F1- atoms. There are a spread of K–F bond distances ranging from 2.60–3.29 Å. In the second K1+ site, K1+ is bonded in a 2-coordinate geometry to seven F1- atoms. There are a spread of K–F bond distances ranging from 2.72–3.19 Å. There are four inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.38 Å. In the second Er3+ site, Er3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.70 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.21–2.37 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.14–2.43 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and three Er3+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Er3+ atoms. In the fourth F1- site, F1- is bonded in a distorted tetrahedral geometry to one K1+ and three Er3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to three Er3+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two K1+ and two Er3+ atoms. In the eighth F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Er3+ atoms. In the ninth F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and two Er3+ atoms. In the tenth F1- site, F1- is bonded in a distorted rectangular see-saw-like geometry to one K1+ and three Er3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to one K1+ and three Er3+ atoms. In the twelfth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Er3+ atoms. In the thirteenth F1- site, F1- is bonded in a 4-coordinate geometry to two K1+ and two Er3+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one K1+ and two Er3+ atoms.