cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1189865
title: Materials Data on Ti3NiS6 by Materials Project

description: Ti3NiS6 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with three equivalent NiS6 octahedra, edges with six TiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are three shorter (2.42 Å) and three longer (2.46 Å) Ti–S bond lengths. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with six equivalent NiS6 octahedra and edges with six equivalent TiS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Ti–S bond lengths are 2.44 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with twelve TiS6 octahedra and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. All Ni–S bond lengths are 2.38 Å. S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one Ni2+ atom.
DOI: 10.17188/1189866
title: Materials Data on Hg2GeO4 by Materials Project

description: Hg2GeO4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Hg2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.81 Å. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.78 Å. O2- is bonded in a 2-coordinate geometry to three equivalent Hg2+ and one Ge4+ atom.
DOI: 10.17188/1189867
title: Materials Data on RbAlF4 by Materials Project

description: RbAlF4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are one shorter (2.74 Å) and two longer (2.87 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight equivalent F1- atoms. All Rb–F bond lengths are 3.01 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedra tilt angles range from 1–35°. There are a spread of Al–F bond distances ranging from 1.78–1.90 Å. In the second Al3+ site, Al3+ is bonded to six F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There is two shorter (1.77 Å) and four longer (1.85 Å) Al–F bond length. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Al3+ atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the fifth F1- site, F1- is bonded in a distorted single-bond geometry to two Rb1+ and one Al3+ atom.
DOI: 10.17188/1189868
title: Materials Data on Na5AlO4 by Materials Project

description: Na5AlO4 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 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.41 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.42–2.57 Å. In the fourth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.93 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.58 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra and an edgeedge with one NaO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.79–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to six Na1+ and one Al3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six Na1+ and one Al3+ atom. In the third O2- site, O2- is bonded to five Na1+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing ONa5Al octahedra. The corner-sharing octahedra tilt angles range from 54–71°. In the fourth O2- site, O2- is bonded to five Na1+ and one Al3+ atom to form a mixture of distorted corner and edge-sharing ONa5Al octahedra. The corner-sharing octahedra tilt angles range from 55–70°.
DOI: 10.17188/1189869
title: Materials Data on Se by Materials Project

description: Se is alpha Selenium structured and crystallizes in the trigonal P3_121 space group. The structure is one-dimensional and consists of one Se ribbon oriented in the (0, 0, 1) direction. Se is bonded in a water-like geometry to two equivalent Se atoms. Both Se–Se bond lengths are 2.40 Å.
DOI: 10.17188/1189870
title: Materials Data on Ga by Materials Project

description: Ga is Copper structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Ga sheets oriented in the (0, 0, 1) direction. Ga is bonded in a distorted square co-planar geometry to four equivalent Ga atoms. All Ga–Ga bond lengths are 2.80 Å.
DOI: 10.17188/1189871
title: Materials Data on HfW2 by Materials Project

description: HfW2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Hf is bonded in a 12-coordinate geometry to twelve equivalent W atoms. All Hf–W bond lengths are 3.16 Å. W is bonded to six equivalent Hf and six equivalent W atoms to form a mixture of face, edge, and corner-sharing WHf6W6 cuboctahedra. All W–W bond lengths are 2.70 Å.
DOI: 10.17188/1189872
title: Materials Data on UCdO4 by Materials Project

description: UCdO4 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.02 Å) and six longer (2.28 Å) U–O bond lengths. Cd2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.44 Å) and two longer (2.52 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing OUCd3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent U6+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing OU3Cd tetrahedra.
DOI: 10.17188/1189873
title: Materials Data on Ba4SiAs4 by Materials Project

description: Ba4SiAs4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with six equivalent BaAs6 octahedra, corners with three equivalent SiAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one SiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–19°. All Ba–As bond lengths are 3.44 Å. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with six BaAs6 octahedra, corners with three SiAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one SiAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–20°. There are a spread of Ba–As bond distances ranging from 3.40–3.46 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with twelve equivalent BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Si–As bond lengths are 2.43 Å. In the second Si4+ site, Si4+ is bonded to four equivalent As3- atoms to form SiAs4 tetrahedra that share corners with twelve BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. All Si–As bond lengths are 2.44 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4+ atom. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Ba2+ and one Si4+ atom.
DOI: 10.17188/1189874
title: Materials Data on Ba4GeAs4 by Materials Project

description: Ba4GeAs4 crystallizes in the cubic P-43n space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with six equivalent BaAs6 octahedra, corners with three equivalent GeAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one GeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–16°. There are three shorter (3.43 Å) and three longer (3.47 Å) Ba–As bond lengths. In the second Ba2+ site, Ba2+ is bonded to six As3- atoms to form BaAs6 octahedra that share corners with six BaAs6 octahedra, corners with three GeAs4 tetrahedra, edges with twelve BaAs6 octahedra, and a faceface with one GeAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–18°. There are a spread of Ba–As bond distances ranging from 3.39–3.48 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with twelve equivalent BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Ge–As bond lengths are 2.51 Å. In the second Ge4+ site, Ge4+ is bonded to four equivalent As3- atoms to form GeAs4 tetrahedra that share corners with twelve BaAs6 octahedra and faces with four equivalent BaAs6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. All Ge–As bond lengths are 2.52 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six Ba2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing AsBa6Ge pentagonal bipyramids. In the second As3- site, As3- is bonded to six Ba2+ and one Ge4+ atom to form a mixture of distorted edge, face, and corner-sharing AsBa6Ge pentagonal bipyramids.
DOI: 10.17188/1189875
title: Materials Data on KRuO4 by Materials Project

description: KRuO4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight equivalent O atoms. There are four shorter (2.85 Å) and four longer (2.91 Å) K–O bond lengths. Ru is bonded in a tetrahedral geometry to four equivalent O atoms. All Ru–O bond lengths are 1.75 Å. O is bonded in a distorted single-bond geometry to two equivalent K and one Ru atom.
DOI: 10.17188/1189876
title: Materials Data on BaGeF6 by Materials Project

description: BaGeF6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded to twelve equivalent F1- atoms to form BaF12 cuboctahedra that share corners with six equivalent GeF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent GeF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are six shorter (2.85 Å) and six longer (2.92 Å) Ba–F bond lengths. Ge4+ is bonded to six equivalent F1- atoms to form GeF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Ge–F bond lengths are 1.83 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ge4+ atom.
DOI: 10.17188/1189877
title: Materials Data on ZrZn2 by Materials Project

description: ZrZn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to four equivalent Zr and twelve equivalent Zn atoms. All Zr–Zr bond lengths are 3.21 Å. All Zr–Zn bond lengths are 3.07 Å. Zn is bonded to six equivalent Zr and six equivalent Zn atoms to form a mixture of edge, face, and corner-sharing ZnZr6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.62 Å.
DOI: 10.17188/1189878
title: Materials Data on Al(PO3)3 by Materials Project

description: Al(PO3)3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Al–O bond lengths are 1.89 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–33°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1189879
title: Materials Data on Cu3P by Materials Project

description: Cu3P crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. there are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three equivalent P3- atoms. There are a spread of Cu–P bond distances ranging from 2.37–2.59 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.35 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three equivalent P3- atoms. All Cu–P bond lengths are 2.37 Å. P3- is bonded in a 9-coordinate geometry to nine Cu1+ atoms.
DOI: 10.17188/1189880
title: Materials Data on HoMn12 by Materials Project

description: HoMn12 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twenty Mn atoms. There are twelve shorter (3.02 Å) and eight longer (3.15 Å) Ho–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Ho and ten Mn atoms to form a mixture of distorted edge, corner, and face-sharing MnHo2Mn10 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.38–2.68 Å. In the second Mn site, Mn is bonded to two equivalent Ho and ten Mn atoms to form a mixture of edge, corner, and face-sharing MnHo2Mn10 cuboctahedra. There are two shorter (2.35 Å) and four longer (2.56 Å) Mn–Mn bond lengths. In the third Mn site, Mn is bonded in a 1-coordinate geometry to one Ho and thirteen Mn atoms. There are one shorter (2.23 Å) and four longer (2.83 Å) Mn–Mn bond lengths.
DOI: 10.17188/1189881
title: Materials Data on K3Sb by Materials Project

description: K3Sb is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to four equivalent Sb3- atoms. There are one shorter (3.60 Å) and three longer (3.99 Å) K–Sb bond lengths. In the second K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent Sb3- atoms. All K–Sb bond lengths are 3.54 Å. Sb3- is bonded in a 5-coordinate geometry to eleven K1+ atoms.
DOI: 10.17188/1189882
title: Materials Data on K3As by Materials Project

description: K3As is Sodium arsenide structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted single-bond geometry to four equivalent As3- atoms. There are one shorter (3.42 Å) and three longer (3.82 Å) K–As bond lengths. In the second K1+ site, K1+ is bonded in a trigonal planar geometry to three equivalent As3- atoms. All K–As bond lengths are 3.38 Å. As3- is bonded to eleven K1+ atoms to form a mixture of distorted edge and face-sharing AsK11 trigonal bipyramids.
DOI: 10.17188/1189883
title: Materials Data on NiB by Materials Project

description: NiB crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ni3+ is bonded in a 7-coordinate geometry to seven equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.10–2.17 Å. B3- is bonded in a 9-coordinate geometry to seven equivalent Ni3+ and two equivalent B3- atoms. Both B–B bond lengths are 1.78 Å.
DOI: 10.17188/1189884
title: Materials Data on SmNi2 by Materials Project

description: SmNi2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to twelve equivalent Ni atoms. All Sm–Ni bond lengths are 3.00 Å. Ni is bonded to six equivalent Sm and six equivalent Ni atoms to form a mixture of corner, edge, and face-sharing NiSm6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.56 Å.
DOI: 10.17188/1189885
title: Materials Data on Na3Li3Sc2F12 by Materials Project

description: Na3Li3Sc2F12 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. Na1+ is bonded in a distorted body-centered cubic geometry to eight equivalent F1- atoms. There are four shorter (2.44 Å) and four longer (2.61 Å) Na–F bond lengths. Li1+ is bonded to four equivalent F1- atoms to form LiF4 tetrahedra that share corners with four equivalent ScF6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–F bond lengths are 1.89 Å. Sc3+ is bonded to six equivalent F1- atoms to form ScF6 octahedra that share corners with six equivalent LiF4 tetrahedra. All Sc–F bond lengths are 2.04 Å. F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Li1+, and one Sc3+ atom.
DOI: 10.17188/1189886
title: Materials Data on Zr3O by Materials Project

description: Zr3O is Upper Bainite-like structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Zr is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both Zr–O bond lengths are 2.29 Å. O is bonded to six equivalent Zr atoms to form corner-sharing OZr6 octahedra. The corner-sharing octahedral tilt angles are 47°.
DOI: 10.17188/1189887
title: Materials Data on Zr2CuS4 by Materials Project

description: CuZr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zr+3.50+ is bonded to six equivalent S2- atoms to form ZrS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent ZrS6 octahedra. All Zr–S bond lengths are 2.60 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent ZrS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Cu–S bond lengths are 2.29 Å. S2- is bonded in a rectangular see-saw-like geometry to three equivalent Zr+3.50+ and one Cu1+ atom.
DOI: 10.17188/1189888
title: Materials Data on Ca2Ta2O7 by Materials Project

description: Ca2Ta2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded to eight O2- atoms to form distorted CaO8 hexagonal bipyramids that share edges with six equivalent CaO8 hexagonal bipyramids and edges with six equivalent TaO6 octahedra. There are two shorter (2.28 Å) and six longer (2.68 Å) Ca–O bond lengths. Ta5+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent TaO6 octahedra and edges with six equivalent CaO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 41°. All Ta–O bond lengths are 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded to four equivalent Ca2+ atoms to form corner-sharing OCa4 tetrahedra.
DOI: 10.17188/1189889
title: Materials Data on Sm2S3 by Materials Project

description: Sm2S3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.80–3.10 Å. In the second Sm3+ site, Sm3+ is bonded to seven S2- atoms to form distorted edge-sharing SmS7 pentagonal bipyramids. There are a spread of Sm–S bond distances ranging from 2.80–2.98 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner, edge, and face-sharing SSm5 square pyramids. In the third S2- site, S2- is bonded to five Sm3+ atoms to form a mixture of distorted corner and edge-sharing SSm5 trigonal bipyramids.
DOI: 10.17188/1189891
title: Materials Data on KRb2RhF6 by Materials Project

description: Rb2KRhF6 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 RhF6 octahedra. All Rb–F bond lengths are 3.22 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent RhF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.53 Å. Rh3+ is bonded to six equivalent F1- atoms to form RhF6 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 Rh–F bond lengths are 2.02 Å. F1- is bonded in a distorted linear geometry to four equivalent Rb1+, one K1+, and one Rh3+ atom.
DOI: 10.17188/1189892
title: Materials Data on NaTl2RhF6 by Materials Project

description: NaRhTl2F6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent RhF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.31 Å. Rh3+ is bonded to six equivalent F1- atoms to form RhF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent TlF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rh–F bond lengths are 2.02 Å. Tl1+ is bonded to twelve equivalent F1- atoms to form TlF12 cuboctahedra that share corners with twelve equivalent TlF12 cuboctahedra, faces with six equivalent TlF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent RhF6 octahedra. All Tl–F bond lengths are 3.07 Å. F1- is bonded in a distorted linear geometry to one Na1+, one Rh3+, and four equivalent Tl1+ atoms.