cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276495
title: Materials Data on Li17Sn4 by Materials Project

description: Li17Sn4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are thirteen inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Sn atoms. Both Li–Li bond lengths are 2.80 Å. There are one shorter (2.88 Å) and two longer (3.00 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 11-coordinate geometry to seven Li and four Sn atoms. There are a spread of Li–Li bond distances ranging from 2.63–3.00 Å. There are a spread of Li–Sn bond distances ranging from 2.99–3.17 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to four Li and three Sn atoms. Both Li–Li bond lengths are 2.81 Å. There are two shorter (2.89 Å) and one longer (2.94 Å) Li–Sn bond lengths. In the fourth Li site, Li is bonded in a 3-coordinate geometry to three Li and three Sn atoms. The Li–Li bond length is 2.80 Å. There are a spread of Li–Sn bond distances ranging from 2.84–3.01 Å. In the fifth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Li and three equivalent Sn atoms. All Li–Li bond lengths are 2.83 Å. All Li–Sn bond lengths are 2.88 Å. In the sixth Li site, Li is bonded in a 11-coordinate geometry to seven Li and four Sn atoms. The Li–Li bond length is 2.54 Å. There are one shorter (2.92 Å) and three longer (3.12 Å) Li–Sn bond lengths. In the seventh Li site, Li is bonded in a 10-coordinate geometry to six Li and four Sn atoms. All Li–Li bond lengths are 2.87 Å. There are three shorter (2.95 Å) and one longer (3.03 Å) Li–Sn bond lengths. In the eighth Li site, Li is bonded in a 1-coordinate geometry to three Li and three Sn atoms. The Li–Li bond length is 2.81 Å. There are one shorter (2.86 Å) and two longer (3.09 Å) Li–Sn bond lengths. In the ninth Li site, Li is bonded in a distorted bent 150 degrees geometry to two Li and two Sn atoms. There are one shorter (2.98 Å) and one longer (2.99 Å) Li–Li bond lengths. There are one shorter (2.79 Å) and one longer (2.80 Å) Li–Sn bond lengths. In the tenth Li site, Li is bonded in a 12-coordinate geometry to nine Li and three equivalent Sn atoms. All Li–Sn bond lengths are 2.98 Å. In the eleventh Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Sn atoms. All Li–Sn bond lengths are 2.85 Å. In the twelfth Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Sn atoms. All Li–Li bond lengths are 2.96 Å. All Li–Sn bond lengths are 2.99 Å. In the thirteenth Li site, Li is bonded in a distorted trigonal planar geometry to six Li and three equivalent Sn atoms. All Li–Sn bond lengths are 2.90 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to thirteen Li atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to thirteen Li atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to fourteen Li atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to thirteen Li atoms.
DOI: 10.17188/1276496
title: Materials Data on ICl by Materials Project

description: ICl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight iodine monochloride molecules. I is bonded in a distorted single-bond geometry to one Cl atom. The I–Cl bond length is 2.42 Å. Cl is bonded in a single-bond geometry to one I atom.
DOI: 10.17188/1276497
title: Materials Data on Yb(AlGa)2 by Materials Project

description: YbAl2Ga2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Yb is bonded in a 8-coordinate geometry to eight equivalent Ga and eight equivalent Al atoms. All Yb–Ga bond lengths are 3.25 Å. All Yb–Al bond lengths are 3.46 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Yb, one Ga, and four equivalent Al atoms. The Ga–Ga bond length is 2.46 Å. All Ga–Al bond lengths are 2.60 Å. Al is bonded to four equivalent Yb and four equivalent Ga atoms to form a mixture of distorted face, edge, and corner-sharing AlYb4Ga4 tetrahedra.
DOI: 10.17188/1276498
title: Materials Data on BaTbO3 by Materials Project

description: BaTbO3 is Pb (Zr_0.50 Ti_0.48) O_3-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.17 Å. Tb4+ is bonded to six O2- atoms to form corner-sharing TbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are four shorter (2.26 Å) and two longer (2.28 Å) Tb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Tb4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Tb4+ atoms.
DOI: 10.17188/1276499
title: Materials Data on CsSb by Materials Project

description: CsSb is Magnesium tetraboride-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.86–4.18 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.84–4.05 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Sb1- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Sb1- atoms.
DOI: 10.17188/1276500
title: Materials Data on Sr8Fe3N8 by Materials Project

description: Sr8Fe3N8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 square pyramids. There are a spread of Sr–N bond distances ranging from 2.66–2.88 Å. In the second Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.62–2.74 Å. In the third Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.51–3.00 Å. In the fourth Sr2+ site, Sr2+ is bonded to five N3- atoms to form a mixture of distorted edge and corner-sharing SrN5 trigonal bipyramids. There are a spread of Sr–N bond distances ranging from 2.62–2.80 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Fe–N bond distances ranging from 1.74–1.76 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a linear geometry to two equivalent N3- atoms. Both Fe–N bond lengths are 1.84 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sr2+ and one Fe+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 18–64°. In the second N3- site, N3- is bonded to five Sr2+ and one Fe+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the third N3- site, N3- is bonded to five Sr2+ and one Fe+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 17–47°. In the fourth N3- site, N3- is bonded to five Sr2+ and one Fe+2.67+ atom to form a mixture of distorted edge and corner-sharing NSr5Fe octahedra. The corner-sharing octahedra tilt angles range from 16–47°.
DOI: 10.17188/1276501
title: Materials Data on Sm3(AlNi3)2 by Materials Project

description: Sm3(Ni3Al)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Al atoms. There are four shorter (2.83 Å) and four longer (3.03 Å) Sm–Ni bond lengths. All Sm–Al bond lengths are 3.21 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Sm, four equivalent Ni, and two equivalent Al atoms. All Ni–Ni bond lengths are 2.60 Å. Both Ni–Al bond lengths are 2.49 Å. Al is bonded to six equivalent Sm and six equivalent Ni atoms to form a mixture of distorted corner and face-sharing AlSm6Ni6 cuboctahedra.
DOI: 10.17188/1276502
title: Materials Data on La3(GaNi2)2 by Materials Project

description: La3(Ni2Ga)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to six Ni and four equivalent Ga atoms. There are a spread of La–Ni bond distances ranging from 2.88–3.09 Å. There are a spread of La–Ga bond distances ranging from 3.19–3.36 Å. In the second La site, La is bonded in a 2-coordinate geometry to eight Ni and six equivalent Ga atoms. There are a spread of La–Ni bond distances ranging from 2.86–3.26 Å. There are four shorter (3.46 Å) and two longer (3.49 Å) La–Ga bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four La, three Ni, and three equivalent Ga atoms. There are two shorter (2.58 Å) and one longer (2.69 Å) Ni–Ni bond lengths. There are two shorter (2.46 Å) and one longer (2.48 Å) Ni–Ga bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six La, two Ni, and two equivalent Ga atoms. The Ni–Ni bond length is 2.68 Å. Both Ni–Ga bond lengths are 2.56 Å. Ga is bonded in a 12-coordinate geometry to seven La and five Ni atoms.
DOI: 10.17188/1276503
title: Materials Data on Sm(CoP)2 by Materials Project

description: SmCo2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Sm–P bond lengths are 3.01 Å. Co+1.50+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing CoP4 tetrahedra. All Co–P bond lengths are 2.25 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Sm3+, four equivalent Co+1.50+, and one P3- atom. The P–P bond length is 2.51 Å.
DOI: 10.17188/1276504
title: Materials Data on Ti(NCl)3 by Materials Project

description: Ti(NCl)3 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Ti(NCl)3 ribbon oriented in the (1, 0, 0) direction. Ti4+ is bonded to two equivalent N+0.33- and four Cl1- atoms to form distorted edge-sharing TiN2Cl4 octahedra. There are one shorter (2.09 Å) and one longer (2.18 Å) Ti–N bond lengths. There are a spread of Ti–Cl bond distances ranging from 2.20–2.70 Å. There are three inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Ti4+ and one N+0.33- atom. The N–N bond length is 1.23 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.14 Å. In the third N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Ti4+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1276505
title: Materials Data on K2TcI6 by Materials Project

description: K2TcI6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.65–4.03 Å. Tc4+ is bonded in an octahedral geometry to six I1- atoms. All Tc–I bond lengths are 2.76 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Tc4+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent K1+ and one Tc4+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent K1+ and one Tc4+ atom.
DOI: 10.17188/1276506
title: Materials Data on Cs by Materials Project

description: Cs crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 11-coordinate geometry to eleven Cs atoms. There are a spread of Cs–Cs bond distances ranging from 5.20–5.57 Å. In the second Cs site, Cs is bonded in a 10-coordinate geometry to ten Cs atoms. All Cs–Cs bond lengths are 5.35 Å.
DOI: 10.17188/1276507
title: Materials Data on Na2TeSe3 by Materials Project

description: Na2TeSe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Na–Se bond distances ranging from 3.03–3.09 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing NaSe6 octahedra. The corner-sharing octahedra tilt angles range from 7–15°. There are a spread of Na–Se bond distances ranging from 3.03–3.55 Å. Te4+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are a spread of Te–Se bond distances ranging from 2.53–2.56 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Na1+ and one Te4+ atom to form SeNa5Te octahedra that share corners with four equivalent SeNa5Te octahedra, corners with two equivalent SeNa4Te square pyramids, edges with four equivalent SeNa5Te octahedra, and edges with three equivalent SeNa4Te square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. In the second Se2- site, Se2- is bonded to four Na1+ and one Te4+ atom to form distorted SeNa4Te square pyramids that share corners with two equivalent SeNa5Te octahedra, corners with two equivalent SeNa4Te square pyramids, edges with three equivalent SeNa5Te octahedra, and edges with two equivalent SeNa4Te square pyramids. The corner-sharing octahedra tilt angles range from 5–89°. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one Te4+ atom.
DOI: 10.17188/1276508
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of twelve CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276509
title: Materials Data on Th7Ru3 by Materials Project

description: Th7Ru3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a distorted water-like geometry to two equivalent Ru atoms. Both Th–Ru bond lengths are 2.85 Å. In the second Th site, Th is bonded in a 3-coordinate geometry to three equivalent Ru atoms. There are two shorter (2.86 Å) and one longer (3.06 Å) Th–Ru bond lengths. In the third Th site, Th is bonded in a 3-coordinate geometry to three equivalent Ru atoms. All Th–Ru bond lengths are 2.97 Å. Ru is bonded in a 6-coordinate geometry to six Th atoms.
DOI: 10.17188/1276510
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of twelve CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1276511
title: Materials Data on Dy12Co7 by Materials Project

description: Dy12Co7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Dy–Co bond distances ranging from 2.76–2.96 Å. In the second Dy site, Dy is bonded in a 4-coordinate geometry to four Co atoms. There are a spread of Dy–Co bond distances ranging from 2.80–3.04 Å. In the third Dy site, Dy is bonded to four Co atoms to form distorted corner-sharing DyCo4 tetrahedra. There are a spread of Dy–Co bond distances ranging from 2.71–3.00 Å. In the fourth Dy site, Dy is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Dy–Co bond distances ranging from 2.81–3.39 Å. In the fifth Dy site, Dy is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Dy–Co bond distances ranging from 2.74–3.12 Å. In the sixth Dy site, Dy is bonded in a 5-coordinate geometry to five Co atoms. There are a spread of Dy–Co bond distances ranging from 2.89–3.09 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a body-centered cubic geometry to eight Dy atoms. In the second Co site, Co is bonded in a 10-coordinate geometry to seven Dy and one Co atom. The Co–Co bond length is 2.31 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to eight Dy and one Co atom. In the fourth Co site, Co is bonded in a 8-coordinate geometry to eight Dy atoms.
DOI: 10.17188/1276513
title: Materials Data on Ba2In2Se5 by Materials Project

description: Ba2In2Se5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.31–4.00 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.92 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.56–2.69 Å. In the second In3+ site, In3+ is bonded to four Se2- atoms to form corner-sharing InSe4 tetrahedra. There are a spread of In–Se bond distances ranging from 2.59–2.67 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In trigonal bipyramids that share corners with seven SeBa4In trigonal bipyramids and edges with six SeBa3In2 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to two Ba2+ and two In3+ atoms. In the third Se2- site, Se2- is bonded to three Ba2+ and two In3+ atoms to form a mixture of distorted edge and corner-sharing SeBa3In2 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to four Ba2+ and one In3+ atom to form distorted SeBa4In trigonal bipyramids that share corners with seven SeBa3In2 trigonal bipyramids and edges with six SeBa4In trigonal bipyramids. In the fifth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Ba2+ and two In3+ atoms.
DOI: 10.17188/1276515
title: Materials Data on Cs3BAs2 by Materials Project

description: Cs3BAs2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Cs3BAs2 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to two equivalent As3- atoms. There are one shorter (3.70 Å) and one longer (4.00 Å) Cs–As bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four equivalent As3- atoms. There are two shorter (3.84 Å) and two longer (3.86 Å) Cs–As bond lengths. B3+ is bonded in a linear geometry to two equivalent As3- atoms. Both B–As bond lengths are 1.89 Å. As3- is bonded in a 1-coordinate geometry to four Cs1+ and one B3+ atom.
DOI: 10.17188/1276516
title: Materials Data on Ba2Li3TaN4 by Materials Project

description: Li3Ba2TaN4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Ba2+ and four N3- atoms. Both Li–Ba bond lengths are 2.98 Å. There are two shorter (2.24 Å) and two longer (2.40 Å) Li–N bond lengths. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to two equivalent Ba2+ and three N3- atoms. There are one shorter (2.94 Å) and one longer (3.07 Å) Li–Ba bond lengths. There are a spread of Li–N bond distances ranging from 2.02–2.14 Å. Ba2+ is bonded in a 5-coordinate geometry to three Li1+ and eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.81–3.43 Å. Ta5+ is bonded in a tetrahedral geometry to four N3- atoms. All Ta–N bond lengths are 1.97 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to three Li1+, four equivalent Ba2+, and one Ta5+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two Li1+, four equivalent Ba2+, and one Ta5+ atom.
DOI: 10.17188/1276517
title: Materials Data on K by Materials Project

description: K crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 10-coordinate geometry to ten K atoms. There are a spread of K–K bond distances ranging from 4.54–4.72 Å. In the second K site, K is bonded in a 11-coordinate geometry to eleven K atoms. There are a spread of K–K bond distances ranging from 4.57–4.65 Å.
DOI: 10.17188/1276518
title: Materials Data on CsCl by Materials Project

description: CsCl is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to six equivalent Cl1- atoms to form a mixture of edge and corner-sharing CsCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cs–Cl bond lengths are 3.53 Å. Cl1- is bonded to six equivalent Cs1+ atoms to form a mixture of edge and corner-sharing ClCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1276519
title: Materials Data on CsTlBr4 by Materials Project

description: CsTlBr4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.91–4.24 Å. Tl3+ is bonded in a tetrahedral geometry to four Br1- atoms. There are a spread of Tl–Br bond distances ranging from 2.61–2.65 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Tl3+ atom. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Tl3+ atom. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Tl3+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to three equivalent Cs1+ and one Tl3+ atom.