cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1199532
title: Materials Data on Rb2PbCl6 by Materials Project

description: Rb2PbCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent PbCl6 octahedra. All Rb–Cl bond lengths are 3.72 Å. Pb4+ is bonded to six equivalent Cl1- atoms to form PbCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All Pb–Cl bond lengths are 2.57 Å. Cl1- is bonded to four equivalent Rb1+ and one Pb4+ atom to form a mixture of distorted corner, edge, and face-sharing ClRb4Pb square pyramids.
DOI: 10.17188/1199533
title: Materials Data on Cd7(P2Cl3)2 by Materials Project

description: Cd7P4Cl6 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six equivalent Cl1- atoms to form edge-sharing CdCl6 octahedra. All Cd–Cl bond lengths are 2.69 Å. In the second Cd2+ site, Cd2+ is bonded to two P2- and four equivalent Cl1- atoms to form distorted CdP2Cl4 octahedra that share corners with eight equivalent CdP2Cl4 octahedra, corners with two PCd3P tetrahedra, and edges with six CdCl6 octahedra. The corner-sharing octahedra tilt angles range from 14–87°. Both Cd–P bond lengths are 2.53 Å. There are a spread of Cd–Cl bond distances ranging from 2.80–3.34 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded to three equivalent Cd2+ and one P2- atom to form PCd3P tetrahedra that share corners with three equivalent CdP2Cl4 octahedra, corners with six equivalent ClCd5 square pyramids, corners with three equivalent PCd3P tetrahedra, and edges with three equivalent ClCd5 square pyramids. The corner-sharing octahedral tilt angles are 71°. The P–P bond length is 2.20 Å. In the second P2- site, P2- is bonded to three equivalent Cd2+ and one P2- atom to form PCd3P tetrahedra that share corners with three equivalent CdP2Cl4 octahedra, corners with six equivalent ClCd5 square pyramids, corners with three equivalent PCd3P tetrahedra, and edges with three equivalent ClCd5 square pyramids. The corner-sharing octahedral tilt angles are 73°. Cl1- is bonded to five Cd2+ atoms to form distorted ClCd5 square pyramids that share corners with nine equivalent ClCd5 square pyramids, corners with four PCd3P tetrahedra, edges with four equivalent ClCd5 square pyramids, and edges with two PCd3P tetrahedra.
DOI: 10.17188/1199534
title: Materials Data on Zr2Au by Materials Project

description: Zr2Au crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Zr2Au sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 12-coordinate geometry to four equivalent Au atoms. All Zr–Au bond lengths are 3.01 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.
DOI: 10.17188/1199535
title: Materials Data on Cs3Cu2I5 by Materials Project

description: Cs3Cu2I5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Cs–I bond distances ranging from 3.94–4.42 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.83–4.10 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three I1- atoms. There are one shorter (2.53 Å) and two longer (2.58 Å) Cu–I bond lengths. In the second Cu1+ site, Cu1+ is bonded in a distorted tetrahedral geometry to four I1- atoms. There are a spread of Cu–I bond distances ranging from 2.58–2.80 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 7-coordinate geometry to five Cs1+ and two Cu1+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to five Cs1+ and one Cu1+ atom. In the fourth I1- site, I1- is bonded in a distorted single-bond geometry to six Cs1+ and one Cu1+ atom.
DOI: 10.17188/1199536
title: Materials Data on BaBiO3 by Materials Project

description: BaBiO3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Ba is bonded in a 3-coordinate geometry to nine equivalent O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.15 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to six equivalent O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Bi–O bond lengths are 2.17 Å. In the second Bi site, Bi is bonded to six equivalent O atoms to form corner-sharing BiO6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Bi–O bond lengths are 2.31 Å. O is bonded in a 5-coordinate geometry to three equivalent Ba and two Bi atoms.
DOI: 10.17188/1199537
title: Materials Data on Rb2CrCl4 by Materials Project

description: Rb2CrCl4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded to five Cl1- atoms to form a mixture of edge and corner-sharing RbCl5 square pyramids. There are four shorter (3.24 Å) and one longer (3.59 Å) Rb–Cl bond lengths. Cr2+ is bonded in a linear geometry to two equivalent Cl1- atoms. Both Cr–Cl bond lengths are 2.17 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Rb1+ atoms. In the second Cl1- site, Cl1- is bonded in a linear geometry to one Rb1+ and one Cr2+ atom.
DOI: 10.17188/1199538
title: Materials Data on CsAuCl3 by Materials Project

description: CsAuCl3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent AuCl6 octahedra. There are four shorter (3.83 Å) and eight longer (3.92 Å) Cs–Cl bond lengths. There are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded to six Cl1- atoms to form AuCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. There are two shorter (2.32 Å) and four longer (3.01 Å) Au–Cl bond lengths. In the second Au2+ site, Au2+ is bonded in a distorted square co-planar geometry to four equivalent Cl1- atoms. All Au–Cl bond lengths are 2.36 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Au2+ atom. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two Au2+ atoms.
DOI: 10.17188/1199539
title: Materials Data on Ag2HgI4 by Materials Project

description: Ag2HgI4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four equivalent I1- atoms to form AgI4 tetrahedra that share corners with four equivalent AgI4 tetrahedra and corners with four equivalent HgI4 tetrahedra. All Ag–I bond lengths are 2.87 Å. In the second Ag1+ site, Ag1+ is bonded to four equivalent I1- atoms to form AgI4 tetrahedra that share corners with four equivalent AgI4 tetrahedra and corners with four equivalent HgI4 tetrahedra. All Ag–I bond lengths are 2.88 Å. Hg2+ is bonded to four equivalent I1- atoms to form HgI4 tetrahedra that share corners with eight AgI4 tetrahedra. All Hg–I bond lengths are 2.88 Å. I1- is bonded in a trigonal non-coplanar geometry to two Ag1+ and one Hg2+ atom.
DOI: 10.17188/1199540
title: Materials Data on RbNiCl3 by Materials Project

description: RbNiCl3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with six equivalent RbCl12 cuboctahedra, corners with six equivalent NiCl6 octahedra, faces with eight equivalent RbCl12 cuboctahedra, and faces with six equivalent NiCl6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are six shorter (3.53 Å) and six longer (3.69 Å) Rb–Cl bond lengths. Ni2+ is bonded to six equivalent Cl1- atoms to form NiCl6 octahedra that share corners with six equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with two equivalent NiCl6 octahedra. All Ni–Cl bond lengths are 2.41 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Rb1+ and two equivalent Ni2+ atoms.
DOI: 10.17188/1199541
title: Materials Data on KIO3 by Materials Project

description: KIO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.47 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.34 Å. In the third K1+ site, K1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.96–3.44 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.31 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.70 Å) O–I bond lengths. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.77 Å) O–I bond lengths. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.76 Å) O–I bond lengths. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.70 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.80 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.70 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.84 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one I5+ atom. The O–I bond length is 1.84 Å. There are four inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to five O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to five O2- atoms. In the fourth I5+ site, I5+ is bonded in a 6-coordinate geometry to four O2- atoms.
DOI: 10.17188/1199542
title: Materials Data on Tl5Se2I by Materials Project

description: Tl5Se2I crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to three equivalent Se2- and two equivalent I1- atoms. There are one shorter (3.09 Å) and two longer (3.32 Å) Tl–Se bond lengths. Both Tl–I bond lengths are 3.76 Å. In the second Tl1+ site, Tl1+ is bonded to four equivalent Se2- and two equivalent I1- atoms to form corner-sharing TlSe4I2 octahedra. The corner-sharing octahedra tilt angles range from 0–39°. All Tl–Se bond lengths are 3.32 Å. Both Tl–I bond lengths are 3.53 Å. Se2- is bonded in a 8-coordinate geometry to eight Tl1+ atoms. I1- is bonded in a distorted q6 geometry to ten Tl1+ atoms.
DOI: 10.17188/1199543
title: Materials Data on CsIO4 by Materials Project

description: CsIO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Cs–O bond distances ranging from 3.16–3.40 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Cs and one I atom. The O–I bond length is 1.80 Å. In the second O site, O is bonded in a distorted single-bond geometry to three equivalent Cs and one I atom. The O–I bond length is 1.80 Å. In the third O site, O is bonded in a distorted linear geometry to one Cs and one I atom. The O–I bond length is 1.80 Å. I is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1199544
title: Materials Data on YCd3 by Materials Project

description: YCd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to twelve Cd atoms. There are a spread of Y–Cd bond distances ranging from 3.21–3.61 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to four equivalent Y and eight equivalent Cd atoms. There are a spread of Cd–Cd bond distances ranging from 3.03–3.34 Å. In the second Cd site, Cd is bonded in a 11-coordinate geometry to four equivalent Y and seven Cd atoms. There are one shorter (3.09 Å) and two longer (3.21 Å) Cd–Cd bond lengths.
DOI: 10.17188/1199545
title: Materials Data on Si(Bi3O5)4 by Materials Project

description: Bi12SiO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Si4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Si–O bond lengths are 1.67 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Si4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1199546
title: Materials Data on Ce(IO3)4 by Materials Project

description: Ce(IO3)4 crystallizes in the tetragonal P4_2/n space group. The structure is one-dimensional and consists of two Ce(IO3)4 ribbons oriented in the (0, 0, 1) direction. Ce4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are four shorter (2.36 Å) and four longer (2.41 Å) Ce–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ce4+ and one I5+ atom. The O–I bond length is 1.86 Å. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce4+ and one I5+ atom. The O–I bond length is 1.85 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms. The I–O bond length is 1.81 Å.
DOI: 10.17188/1199547
title: Materials Data on Ti(Bi3O5)4 by Materials Project

description: Bi12TiO20 crystallizes in the cubic I23 space group. The structure is three-dimensional. Ti4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ti–O bond lengths are 1.85 Å. Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.65 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and three equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1199548
title: Materials Data on K2ZnBr4 by Materials Project

description: K2ZnBr4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of K–Br bond distances ranging from 3.38–3.96 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of K–Br bond distances ranging from 3.31–3.50 Å. Zn2+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Zn–Br bond distances ranging from 2.43–2.45 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to two K1+ and one Zn2+ atom. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to four K1+ and one Zn2+ atom. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to four K1+ and one Zn2+ atom.
DOI: 10.17188/1199549
title: Materials Data on CsAg2I3 by Materials Project

description: CsAg2I3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.99–4.29 Å. Ag1+ is bonded to four I1- atoms to form a mixture of distorted corner and edge-sharing AgI4 tetrahedra. There are a spread of Ag–I bond distances ranging from 2.83–3.00 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Ag1+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to three equivalent Cs1+ and two equivalent Ag1+ atoms. In the third I1- site, I1- is bonded in a 6-coordinate geometry to two equivalent Cs1+ and four equivalent Ag1+ atoms.
DOI: 10.17188/1199550
title: Materials Data on Li2ZnI4 by Materials Project

description: Li2ZnI4 is Spinel-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six I1- atoms to form LiI6 octahedra that share corners with four equivalent LiI6 octahedra, corners with two equivalent ZnI4 tetrahedra, edges with four LiI6 octahedra, and edges with two equivalent ZnI4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are four shorter (3.01 Å) and two longer (3.05 Å) Li–I bond lengths. In the second Li1+ site, Li1+ is bonded to six I1- atoms to form LiI6 octahedra that share corners with eight LiI6 octahedra, corners with four equivalent ZnI4 tetrahedra, edges with two equivalent LiI6 octahedra, and an edgeedge with one ZnI4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Li–I bond distances ranging from 2.98–3.09 Å. Zn2+ is bonded to four I1- atoms to form ZnI4 tetrahedra that share corners with six LiI6 octahedra and edges with three LiI6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are one shorter (2.61 Å) and three longer (2.66 Å) Zn–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to three Li1+ and one Zn2+ atom to form distorted corner-sharing ILi3Zn trigonal pyramids. In the second I1- site, I1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom. In the third I1- site, I1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Zn2+ atom.
DOI: 10.17188/1199551
title: Materials Data on NbSeBr3 by Materials Project

description: NbSeBr3 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one NbSeBr3 ribbon oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent Se2- and five Br1- atoms to form a mixture of distorted edge and face-sharing NbSe2Br5 pentagonal bipyramids. There are one shorter (2.61 Å) and one longer (2.68 Å) Nb–Se bond lengths. There are a spread of Nb–Br bond distances ranging from 2.54–2.78 Å. Se2- is bonded in a 8-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to two equivalent Nb5+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1199552
title: Materials Data on K2SnCl6 by Materials Project

description: K2SnCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, and faces with four equivalent SnCl6 octahedra. All K–Cl bond lengths are 3.62 Å. Sn4+ is bonded to six equivalent Cl1- atoms to form SnCl6 octahedra that share faces with eight equivalent KCl12 cuboctahedra. All Sn–Cl bond lengths are 2.47 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent K1+ and one Sn4+ atom.
DOI: 10.17188/1199553
title: Materials Data on SN by Materials Project

description: NS crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two NS ribbons oriented in the (0, 1, 0) direction. N1+ is bonded in a bent 120 degrees geometry to two equivalent S1- atoms. There is one shorter (1.60 Å) and one longer (1.62 Å) N–S bond length. S1- is bonded in a water-like geometry to two equivalent N1+ atoms.
DOI: 10.17188/1199554
title: Materials Data on LaS by Materials Project

description: LaS is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. La2+ is bonded to six equivalent S2- atoms to form a mixture of edge and corner-sharing LaS6 octahedra. The corner-sharing octahedral tilt angles are 0°. All La–S bond lengths are 2.94 Å. S2- is bonded to six equivalent La2+ atoms to form a mixture of edge and corner-sharing SLa6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1199555
title: Materials Data on Na3InCl6 by Materials Project

description: Na3InCl6 is Ilmenite-like structured and crystallizes in the trigonal P-31c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 pentagonal pyramids that share corners with three equivalent InCl6 octahedra, corners with six equivalent NaCl6 octahedra, edges with three equivalent NaCl6 pentagonal pyramids, and a faceface with one InCl6 octahedra. The corner-sharing octahedra tilt angles range from 41–63°. There are three shorter (2.80 Å) and three longer (2.97 Å) Na–Cl bond lengths. In the second Na1+ site, Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with twelve equivalent NaCl6 pentagonal pyramids and edges with three equivalent InCl6 octahedra. All Na–Cl bond lengths are 2.85 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent NaCl6 pentagonal pyramids, edges with three equivalent NaCl6 octahedra, and faces with two equivalent NaCl6 pentagonal pyramids. All In–Cl bond lengths are 2.56 Å. Cl1- is bonded in a distorted see-saw-like geometry to three Na1+ and one In3+ atom.