cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1308008
title: Materials Data on Sr(CdP)2 by Materials Project

description: Sr(CdP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Sr2+ is bonded to six equivalent P3- atoms to form SrP6 octahedra that share corners with twelve equivalent CdP4 tetrahedra, edges with six equivalent SrP6 octahedra, and edges with six equivalent CdP4 tetrahedra. All Sr–P bond lengths are 3.14 Å. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with six equivalent SrP6 octahedra, corners with six equivalent CdP4 tetrahedra, edges with three equivalent SrP6 octahedra, and edges with three equivalent CdP4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are three shorter (2.66 Å) and one longer (2.80 Å) Cd–P bond lengths. P3- is bonded to three equivalent Sr2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing PSr3Cd4 pentagonal bipyramids.
DOI: 10.17188/1308009
title: Materials Data on Ba(MgP)2 by Materials Project

description: Ba(MgP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent P3- atoms to form BaP6 octahedra that share corners with twelve equivalent MgP4 tetrahedra, edges with six equivalent BaP6 octahedra, and edges with six equivalent MgP4 tetrahedra. All Ba–P bond lengths are 3.30 Å. Mg2+ is bonded to four equivalent P3- atoms to form MgP4 tetrahedra that share corners with six equivalent BaP6 octahedra, corners with six equivalent MgP4 tetrahedra, edges with three equivalent BaP6 octahedra, and edges with three equivalent MgP4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are one shorter (2.64 Å) and three longer (2.65 Å) Mg–P bond lengths. P3- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four equivalent Mg2+ atoms.
DOI: 10.17188/1308010
title: Materials Data on Ba(CdP)2 by Materials Project

description: Ba(CdP)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent P3- atoms to form BaP6 octahedra that share corners with twelve equivalent CdP4 tetrahedra, edges with six equivalent BaP6 octahedra, and edges with six equivalent CdP4 tetrahedra. All Ba–P bond lengths are 3.28 Å. Cd2+ is bonded to four equivalent P3- atoms to form CdP4 tetrahedra that share corners with six equivalent BaP6 octahedra, corners with six equivalent CdP4 tetrahedra, edges with three equivalent BaP6 octahedra, and edges with three equivalent CdP4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are three shorter (2.69 Å) and one longer (2.78 Å) Cd–P bond lengths. P3- is bonded to three equivalent Ba2+ and four equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing PBa3Cd4 pentagonal bipyramids.
DOI: 10.17188/1308011
title: Materials Data on SiNi3 by Materials Project

description: Ni3Si is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Ni+1.33+ is bonded in a square co-planar geometry to four equivalent Si4- atoms. All Ni–Si bond lengths are 2.47 Å. Si4- is bonded to twelve equivalent Ni+1.33+ atoms to form a mixture of corner and face-sharing SiNi12 cuboctahedra.
DOI: 10.17188/1308012
title: Materials Data on Ba(MgAs)2 by Materials Project

description: Ba(MgAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form BaAs6 octahedra that share corners with twelve equivalent MgAs4 tetrahedra, edges with six equivalent BaAs6 octahedra, and edges with six equivalent MgAs4 tetrahedra. All Ba–As bond lengths are 3.37 Å. Mg2+ is bonded to four equivalent As3- atoms to form MgAs4 tetrahedra that share corners with six equivalent BaAs6 octahedra, corners with six equivalent MgAs4 tetrahedra, edges with three equivalent BaAs6 octahedra, and edges with three equivalent MgAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–51°. All Mg–As bond lengths are 2.73 Å. As3- is bonded in a 7-coordinate geometry to three equivalent Ba2+ and four equivalent Mg2+ atoms.
DOI: 10.17188/1308013
title: Materials Data on Ba(CdAs)2 by Materials Project

description: Ba(CdAs)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent As3- atoms to form BaAs6 octahedra that share corners with twelve equivalent CdAs4 tetrahedra, edges with six equivalent BaAs6 octahedra, and edges with six equivalent CdAs4 tetrahedra. All Ba–As bond lengths are 3.35 Å. Cd2+ is bonded to four equivalent As3- atoms to form CdAs4 tetrahedra that share corners with six equivalent BaAs6 octahedra, corners with six equivalent CdAs4 tetrahedra, edges with three equivalent BaAs6 octahedra, and edges with three equivalent CdAs4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are three shorter (2.78 Å) and one longer (2.85 Å) Cd–As bond lengths. As3- is bonded to three equivalent Ba2+ and four equivalent Cd2+ atoms to form a mixture of distorted corner and edge-sharing AsBa3Cd4 pentagonal bipyramids.
DOI: 10.17188/1308015
title: Materials Data on ZnGeO3 by Materials Project

description: ZnGeO3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Zn2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.02 Å) and three longer (2.34 Å) Zn–O bond lengths. Ge4+ is bonded to six equivalent O2- atoms to form edge-sharing GeO6 octahedra. There is three shorter (1.90 Å) and three longer (1.96 Å) Ge–O bond length. O2- is bonded in a distorted see-saw-like geometry to two equivalent Zn2+ and two equivalent Ge4+ atoms.
DOI: 10.17188/1308016
title: Materials Data on SmCuP2 by Materials Project

description: SmCuP2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) Sm–P bond lengths. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) Sm–P bond lengths. In the third Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) Sm–P bond lengths. In the fourth Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight P2- atoms. There are four shorter (2.91 Å) and four longer (2.99 Å) Sm–P bond lengths. Cu1+ is bonded to four P2- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.40 Å. There are eight inequivalent P2- sites. In the first P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Cu1+ atoms. In the second P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Cu1+ atoms. In the third P2- site, P2- is bonded in a distorted body-centered cubic geometry to four Sm3+ and four equivalent P2- atoms. All P–P bond lengths are 2.67 Å. In the fourth P2- site, P2- is bonded in a distorted body-centered cubic geometry to four Sm3+ and four equivalent P2- atoms. In the fifth P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Cu1+ atoms. All P–Cu bond lengths are 2.40 Å. In the sixth P2- site, P2- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Cu1+ atoms. All P–Cu bond lengths are 2.40 Å. In the seventh P2- site, P2- is bonded in a distorted body-centered cubic geometry to four Sm3+ and four equivalent P2- atoms. All P–P bond lengths are 2.67 Å. In the eighth P2- site, P2- is bonded in a distorted body-centered cubic geometry to four Sm3+ and four equivalent P2- atoms.
DOI: 10.17188/1308017
title: Materials Data on SnF3 by Materials Project

description: SnF3 is High-temperature superconductor-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six equivalent F1- atoms to form corner-sharing SnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–F bond lengths are 2.01 Å. In the second Sn3+ site, Sn3+ is bonded to six equivalent F1- atoms to form corner-sharing SnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–F bond lengths are 2.39 Å. F1- is bonded in a linear geometry to two Sn3+ atoms.
DOI: 10.17188/1308018
title: Materials Data on AlPd by Materials Project

description: PdAl is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pd is bonded in a body-centered cubic geometry to eight equivalent Al atoms. All Pd–Al bond lengths are 2.67 Å. Al is bonded in a body-centered cubic geometry to eight equivalent Pd atoms.
DOI: 10.17188/1308019
title: Materials Data on BaSnF6 by Materials Project

description: BaSnF6 crystallizes in the trigonal R-3 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 SnF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent SnF6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are six shorter (2.85 Å) and six longer (2.98 Å) Ba–F bond lengths. Sn4+ is bonded to six equivalent F1- atoms to form SnF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Sn–F bond lengths are 2.01 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Sn4+ atom.
DOI: 10.17188/1308020
title: Materials Data on BaTiF6 by Materials Project

description: BaTiF6 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 TiF6 octahedra, edges with six equivalent BaF12 cuboctahedra, and faces with two equivalent TiF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are six shorter (2.84 Å) and six longer (2.95 Å) Ba–F bond lengths. Ti4+ is bonded to six equivalent F1- atoms to form TiF6 octahedra that share corners with six equivalent BaF12 cuboctahedra and faces with two equivalent BaF12 cuboctahedra. All Ti–F bond lengths are 1.89 Å. F1- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one Ti4+ atom.
DOI: 10.17188/1308021
title: Materials Data on Cs2Li2TiO4 by Materials Project

description: Cs2Li2TiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.63 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.49 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent TiO4 tetrahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.27 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent TiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one TiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.81–1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Cs1+, two Li1+, and one Ti4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Li1+, and one Ti4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to six Cs1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Li1+, and one Ti4+ atom.
DOI: 10.17188/1308022
title: Materials Data on Sr4P2O by Materials Project

description: Sr4P2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to five equivalent P3- and one O2- atom. There are one shorter (3.03 Å) and four longer (3.48 Å) Sr–P bond lengths. The Sr–O bond length is 2.82 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted linear geometry to four equivalent P3- and two equivalent O2- atoms. All Sr–P bond lengths are 3.25 Å. Both Sr–O bond lengths are 2.42 Å. P3- is bonded in a 9-coordinate geometry to nine Sr2+ atoms. O2- is bonded to six Sr2+ atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1308023
title: Materials Data on Sr4As2O by Materials Project

description: Sr4As2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to five equivalent As3- and one O2- atom. There are one shorter (3.13 Å) and four longer (3.51 Å) Sr–As bond lengths. The Sr–O bond length is 2.86 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Sr–As bond lengths are 3.31 Å. Both Sr–O bond lengths are 2.44 Å. As3- is bonded in a 9-coordinate geometry to nine Sr2+ atoms. O2- is bonded to six Sr2+ atoms to form corner-sharing OSr6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1308024
title: Materials Data on Ba4As2O by Materials Project

description: Ba4As2O is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to five equivalent As3- and one O2- atom. There are one shorter (3.29 Å) and four longer (3.76 Å) Ba–As bond lengths. The Ba–O bond length is 3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted linear geometry to four equivalent As3- and two equivalent O2- atoms. All Ba–As bond lengths are 3.53 Å. Both Ba–O bond lengths are 2.61 Å. As3- is bonded in a 9-coordinate geometry to nine Ba2+ atoms. O2- is bonded to six Ba2+ atoms to form corner-sharing OBa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1308025
title: Materials Data on Gd2CF2 by Materials Project

description: Gd2CF2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Gd3+ is bonded in a 7-coordinate geometry to three equivalent C4- and four equivalent F1- atoms. All Gd–C bond lengths are 2.56 Å. There are three shorter (2.43 Å) and one longer (2.68 Å) Gd–F bond lengths. C4- is bonded to six equivalent Gd3+ atoms to form edge-sharing CGd6 octahedra. F1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms.
DOI: 10.17188/1308026
title: Materials Data on Ba3FeN3 by Materials Project

description: Ba3FeN3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Ba2+ is bonded to five equivalent N3- atoms to form a mixture of distorted edge and corner-sharing BaN5 trigonal bipyramids. There are a spread of Ba–N bond distances ranging from 2.84–3.18 Å. Fe3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Fe–N bond lengths are 1.74 Å. N3- is bonded in a distorted single-bond geometry to five equivalent Ba2+ and one Fe3+ atom.
DOI: 10.17188/1308027
title: Materials Data on CaNi4B by Materials Project

description: CaNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ca–Ni bond lengths are 2.90 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Ca–Ni bond lengths are 2.88 Å. All Ca–B bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ca, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.02 Å. B is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Ni atoms.
DOI: 10.17188/1308028
title: Materials Data on Ca3Ni7B2 by Materials Project

description: Ca3Ni7B2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to one Ca and twelve Ni atoms. The Ca–Ca bond length is 3.08 Å. There are a spread of Ca–Ni bond distances ranging from 3.00–3.08 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to two equivalent Ca, twelve equivalent Ni, and six equivalent B atoms. All Ca–Ni bond lengths are 2.91 Å. All Ca–B bond lengths are 2.96 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Ca, one Ni, and two equivalent B atoms. The Ni–Ni bond length is 2.61 Å. There are one shorter (2.01 Å) and one longer (2.04 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six equivalent Ca and six equivalent Ni atoms to form edge-sharing NiCa6Ni6 cuboctahedra. B is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Ni atoms.
DOI: 10.17188/1308029
title: Materials Data on Si3NiP4 by Materials Project

description: NiSi3P4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional and consists of two nickel molecules and one Si3P4 framework. In the Si3P4 framework, there are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded to four equivalent P+2.50+ atoms to form corner-sharing SiP4 tetrahedra. All Si–P bond lengths are 2.29 Å. In the second Si4- site, Si4- is bonded to four equivalent P+2.50+ atoms to form corner-sharing SiP4 tetrahedra. All Si–P bond lengths are 2.27 Å. P+2.50+ is bonded in a trigonal non-coplanar geometry to three Si4- atoms.
DOI: 10.17188/1308030
title: Materials Data on Ta5As4 by Materials Project

description: Ta5As4 is Titanium telluride structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five equivalent As atoms. There are a spread of Ta–As bond distances ranging from 2.65–2.69 Å. In the second Ta site, Ta is bonded in a distorted square co-planar geometry to four equivalent As atoms. All Ta–As bond lengths are 2.87 Å. As is bonded in a 6-coordinate geometry to six Ta atoms.
DOI: 10.17188/1308031
title: Materials Data on Cs2Li2GeO4 by Materials Project

description: Cs2Li2GeO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.57 Å. In the second Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.02–3.41 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent GeO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one GeO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.21 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent GeO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one GeO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four LiO4 trigonal pyramids and edges with two LiO4 trigonal pyramids. There are a spread of Ge–O bond distances ranging from 1.76–1.82 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Cs1+, two Li1+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Cs1+, three Li1+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Li1+, and one Ge4+ atom.
DOI: 10.17188/1308032
title: Materials Data on Cs2NaAsO4 by Materials Project

description: Cs2NaAsO4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.61 Å. In the second Cs1+ site, Cs1+ is bonded to seven O2- atoms to form distorted CsO7 hexagonal pyramids that share corners with four equivalent CsO7 hexagonal pyramids, a cornercorner with one AsO4 tetrahedra, edges with four equivalent CsO7 hexagonal pyramids, and edges with three equivalent AsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 3.13–3.25 Å. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CsO7 hexagonal pyramid and edges with three equivalent CsO7 hexagonal pyramids. There is two shorter (1.73 Å) and two longer (1.74 Å) As–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Cs1+, two equivalent Na1+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+, one Na1+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one As5+ atom.
DOI: 10.17188/1308033
title: Materials Data on LiSmAlF6 by Materials Project

description: LiSmAlF6 crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share edges with three equivalent AlF6 octahedra. All Li–F bond lengths are 2.02 Å. Sm2+ is bonded in a 6-coordinate geometry to six equivalent F1- atoms. All Sm–F bond lengths are 2.43 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share edges with three equivalent LiF6 octahedra. All Al–F bond lengths are 1.83 Å. F1- is bonded in a 3-coordinate geometry to one Li1+, one Sm2+, and one Al3+ atom.