cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1204286
title: Materials Data on K2SnTe3 by Materials Project

description: K2SnTe3 crystallizes in the orthorhombic Cmce 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 Te2- atoms. There are a spread of K–Te bond distances ranging from 3.62–3.76 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent Te2- atoms. There are a spread of K–Te bond distances ranging from 3.57–3.79 Å. Sn4+ is bonded to four Te2- atoms to form edge-sharing SnTe4 tetrahedra. There are two shorter (2.78 Å) and two longer (2.88 Å) Sn–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to four equivalent K1+ and two equivalent Sn4+ atoms. In the second Te2- site, Te2- is bonded in a distorted hexagonal planar geometry to five K1+ and one Sn4+ atom.
DOI: 10.17188/1204287
title: Materials Data on Na3HoCl6 by Materials Project

description: Na3HoCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.84–3.51 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent HoCl6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Na–Cl bond distances ranging from 2.76–2.91 Å. Ho3+ is bonded to six Cl1- atoms to form HoCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of Ho–Cl bond distances ranging from 2.62–2.65 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Na1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Ho trigonal pyramids. In the second Cl1- site, Cl1- is bonded to three Na1+ and one Ho3+ atom to form a mixture of distorted corner and edge-sharing ClNa3Ho trigonal pyramids. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Na1+ and one Ho3+ atom.
DOI: 10.17188/1204288
title: Materials Data on Bi2SeO5 by Materials Project

description: Bi2SeO5 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of one Bi2SeO5 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.42 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.26–2.99 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.76 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Bi3+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one Se4+ atom. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Se4+ atom. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted corner and edge-sharing OBi4 tetrahedra.
DOI: 10.17188/1204289
title: Materials Data on Rh3S4 by Materials Project

description: Rh3S4 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded to six S atoms to form RhS6 octahedra that share corners with four equivalent RhS5 square pyramids, corners with two equivalent SRh3S tetrahedra, and edges with three RhS6 octahedra. There are a spread of Rh–S bond distances ranging from 2.34–2.39 Å. In the second Rh site, Rh is bonded to six S atoms to form RhS6 octahedra that share corners with two equivalent RhS5 square pyramids and edges with four equivalent RhS6 octahedra. There are two shorter (2.38 Å) and four longer (2.41 Å) Rh–S bond lengths. In the third Rh site, Rh is bonded to five S atoms to form RhS5 square pyramids that share corners with five RhS6 octahedra, corners with two equivalent SRh3S tetrahedra, and an edgeedge with one RhS5 square pyramid. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Rh–S bond distances ranging from 2.30–2.42 Å. In the fourth Rh site, Rh is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Rh–S bond distances ranging from 2.28–2.39 Å. There are four inequivalent S sites. In the first S site, S is bonded to three Rh and one S atom to form distorted SRh3S tetrahedra that share a cornercorner with one RhS6 octahedra, a cornercorner with one RhS5 square pyramid, and corners with twelve SRh3S tetrahedra. The corner-sharing octahedral tilt angles are 79°. The S–S bond length is 2.28 Å. In the second S site, S is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing SRh4 tetrahedra. In the third S site, S is bonded to four Rh atoms to form a mixture of edge and corner-sharing SRh4 tetrahedra. In the fourth S site, S is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing SRh4 tetrahedra.
DOI: 10.17188/1204290
title: Materials Data on CsReF8 by Materials Project

description: CsReF8 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Cs1+ is bonded to twelve F1- atoms to form distorted edge-sharing CsF12 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.25 Å) Cs–F bond lengths. Re7+ is bonded in a 8-coordinate geometry to eight F1- atoms. There is four shorter (1.92 Å) and four longer (1.94 Å) Re–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to two equivalent Cs1+ and one Re7+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cs1+ and one Re7+ atom.
DOI: 10.17188/1204291
title: Materials Data on Bi2Se2Cl7 by Materials Project

description: Bi2Cl7(Se)2 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of eight selenium molecules and one Bi2Cl7 sheet oriented in the (0, 0, 1) direction. In the Bi2Cl7 sheet, Bi+2.50+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Bi–Cl bond distances ranging from 2.63–3.37 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Bi+2.50+ atom. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Bi+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted tetrahedral geometry to four equivalent Bi+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted water-like geometry to three equivalent Bi+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Bi+2.50+ atoms.
DOI: 10.17188/1204292
title: Materials Data on Tb(AlCl4)3 by Materials Project

description: Tb(AlCl4)3 crystallizes in the trigonal P3_112 space group. The structure is one-dimensional and consists of one Tb(AlCl4)3 ribbon oriented in the (0, 0, 1) direction. Tb3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tb–Cl bond distances ranging from 2.75–2.93 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are two shorter (2.16 Å) and two longer (2.17 Å) Al–Cl bond lengths. In the second Al3+ site, Al3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Al–Cl bond distances ranging from 2.10–2.24 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Tb3+ and one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Tb3+ and one Al3+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Tb3+ and one Al3+ atom. In the sixth Cl1- site, Cl1- is bonded in an L-shaped geometry to one Tb3+ and one Al3+ atom.
DOI: 10.17188/1204293
title: Materials Data on CsHgCl3 by Materials Project

description: CsHgCl3 crystallizes in the trigonal P3_2 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.62–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.71–4.26 Å. In the third Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.77–4.10 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted corner-sharing HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Hg–Cl bond distances ranging from 2.41–3.30 Å. In the second Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted corner-sharing HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 8–23°. There are a spread of Hg–Cl bond distances ranging from 2.41–3.32 Å. In the third Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form distorted corner-sharing HgCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–20°. There are a spread of Hg–Cl bond distances ranging from 2.41–3.32 Å. There are nine inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and two Hg2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Cs1+ and two equivalent Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Cs1+ and two Hg2+ atoms to form distorted corner-sharing ClCs4Hg2 octahedra. The corner-sharing octahedral tilt angles are 60°. In the sixth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and two Hg2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four Cs1+ and two equivalent Hg2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cs1+ and two Hg2+ atoms.
DOI: 10.17188/1204294
title: Materials Data on Tb10B2Br15 by Materials Project

description: Tb10B2Br15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Tb sites. In the first Tb site, Tb is bonded to one B and five Br atoms to form TbBBr5 octahedra that share corners with four TbB2Br4 octahedra and edges with six TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. The Tb–B bond length is 2.50 Å. There are a spread of Tb–Br bond distances ranging from 2.84–3.14 Å. In the second Tb site, Tb is bonded to one B and five Br atoms to form TbBBr5 octahedra that share corners with five TbB2Br4 octahedra and edges with six TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. The Tb–B bond length is 2.50 Å. There are a spread of Tb–Br bond distances ranging from 2.86–3.11 Å. In the third Tb site, Tb is bonded to one B and five Br atoms to form a mixture of edge and corner-sharing TbBBr5 octahedra. The corner-sharing octahedral tilt angles are 6°. The Tb–B bond length is 2.55 Å. There are a spread of Tb–Br bond distances ranging from 2.86–3.11 Å. In the fourth Tb site, Tb is bonded to one B and five Br atoms to form a mixture of edge and corner-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. The Tb–B bond length is 2.54 Å. There are a spread of Tb–Br bond distances ranging from 2.88–3.18 Å. In the fifth Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of edge and corner-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are one shorter (2.66 Å) and one longer (2.68 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.95–3.10 Å. B is bonded to six Tb atoms to form edge-sharing BTb6 octahedra. There are eight inequivalent Br sites. In the first Br site, Br is bonded in a square co-planar geometry to four Tb atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the seventh Br site, Br is bonded in a rectangular see-saw-like geometry to four Tb atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms.
DOI: 10.17188/1204295
title: Materials Data on Tb4BBr6 by Materials Project

description: Tb4BBr6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing TbB2Br4 octahedra. The corner-sharing octahedral tilt angles are 7°. There are one shorter (2.66 Å) and one longer (2.69 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.91–3.01 Å. In the second Tb site, Tb is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. The Tb–B bond length is 2.54 Å. There are a spread of Tb–Br bond distances ranging from 2.77–3.15 Å. In the third Tb site, Tb is bonded to two equivalent B and four Br atoms to form a mixture of corner and edge-sharing TbB2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are one shorter (2.62 Å) and one longer (2.68 Å) Tb–B bond lengths. There are a spread of Tb–Br bond distances ranging from 2.89–3.09 Å. In the fourth Tb site, Tb is bonded to one B and five Br atoms to form a mixture of corner and edge-sharing TbBBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. The Tb–B bond length is 2.54 Å. There are a spread of Tb–Br bond distances ranging from 2.84–3.11 Å. B is bonded to six Tb atoms to form edge-sharing BTb6 octahedra. There are six inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Tb atoms. In the second Br site, Br is bonded in a T-shaped geometry to three Tb atoms. In the third Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fourth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms. In the fifth Br site, Br is bonded in a rectangular see-saw-like geometry to four Tb atoms. In the sixth Br site, Br is bonded in a distorted T-shaped geometry to three Tb atoms.
DOI: 10.17188/1204296
title: Materials Data on IF3 by Materials Project

description: IF3 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four IF3 clusters. I is bonded in a T-shaped geometry to three F atoms. There is one shorter (1.91 Å) and two longer (2.02 Å) I–F bond length. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one I atom. In the second F site, F is bonded in a single-bond geometry to one I atom.
DOI: 10.17188/1204297
title: Materials Data on Ag3SnP7 by Materials Project

description: Ag3SnP7 is Chalcostibite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three P+0.71- atoms. There are two shorter (2.53 Å) and one longer (2.54 Å) Ag–P bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted trigonal non-coplanar geometry to three P+0.71- atoms. There are a spread of Ag–P bond distances ranging from 2.52–2.60 Å. Sn2+ is bonded in a 3-coordinate geometry to three P+0.71- atoms. There are two shorter (2.64 Å) and one longer (2.68 Å) Sn–P bond lengths. There are four inequivalent P+0.71- sites. In the first P+0.71- site, P+0.71- is bonded to one Ag1+ and three P+0.71- atoms to form corner-sharing PAgP3 tetrahedra. There are two shorter (2.21 Å) and one longer (2.22 Å) P–P bond lengths. In the second P+0.71- site, P+0.71- is bonded to two Ag1+ and two P+0.71- atoms to form corner-sharing PAg2P2 tetrahedra. The P–P bond length is 2.20 Å. In the third P+0.71- site, P+0.71- is bonded to one Ag1+, one Sn2+, and two P+0.71- atoms to form corner-sharing PAgSnP2 tetrahedra. In the fourth P+0.71- site, P+0.71- is bonded to one Ag1+, one Sn2+, and two equivalent P+0.71- atoms to form distorted corner-sharing PAgSnP2 tetrahedra.
DOI: 10.17188/1204298
title: Materials Data on HoB2Ru3 by Materials Project

description: HoRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to two equivalent Ho, twelve equivalent Ru, and six equivalent B atoms. Both Ho–Ho bond lengths are 3.04 Å. All Ho–Ru bond lengths are 3.14 Å. All Ho–B bond lengths are 3.18 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Ho and four equivalent B atoms. All Ru–B bond lengths are 2.20 Å. B is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ru atoms.
DOI: 10.17188/1204299
title: Materials Data on Na3TiCl6 by Materials Project

description: Na3TiCl6 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.83–3.17 Å. In the second Na1+ site, Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent TiCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are two shorter (2.75 Å) and four longer (2.84 Å) Na–Cl bond lengths. Ti3+ is bonded to six Cl1- atoms to form TiCl6 octahedra that share corners with six equivalent NaCl6 octahedra. The corner-sharing octahedra tilt angles range from 39–42°. There are a spread of Ti–Cl bond distances ranging from 2.42–2.47 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to three Na1+ and one Ti3+ atom to form distorted corner-sharing ClNa3Ti trigonal pyramids. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Na1+ and one Ti3+ atom.
DOI: 10.17188/1204300
title: Materials Data on HgCN2 by Materials Project

description: HgCN2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four HgCN2 ribbons oriented in the (0, 0, 1) direction. Hg2+ is bonded in a 2-coordinate geometry to two N3- atoms. There are one shorter (2.07 Å) and one longer (2.08 Å) Hg–N bond lengths. C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one C4+ atom.
DOI: 10.17188/1204301
title: Materials Data on Bi3Se4Br by Materials Project

description: Bi3Se4Br crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to three Se2- and four equivalent Br1- atoms. There are one shorter (2.78 Å) and two longer (2.80 Å) Bi–Se bond lengths. There are two shorter (3.31 Å) and two longer (3.64 Å) Bi–Br bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.81–3.32 Å. In the third Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to five Se2- and two equivalent Br1- atoms. There are a spread of Bi–Se bond distances ranging from 2.74–3.15 Å. Both Bi–Br bond lengths are 3.62 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth Se2- site, Se2- is bonded to five Bi3+ atoms to form distorted edge-sharing SeBi5 square pyramids. Br1- is bonded in a 2-coordinate geometry to six Bi3+ atoms.
DOI: 10.17188/1204302
title: Materials Data on K2Mn3S4 by Materials Project

description: K2Mn3S4 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.33–3.74 Å. In the second K1+ site, K1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.33–3.78 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing MnS4 tetrahedra. There are a spread of Mn–S bond distances ranging from 2.41–2.51 Å. In the second Mn2+ site, Mn2+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing MnS4 tetrahedra. All Mn–S bond lengths are 2.44 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four K1+ and three Mn2+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to four K1+ and three Mn2+ atoms.
DOI: 10.17188/1204303
title: Materials Data on SnBr2 by Materials Project

description: SnBr2 crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two SnBr2 ribbons oriented in the (1, 0, 0) direction. Sn2+ is bonded to five Br1- atoms to form edge-sharing SnBr5 square pyramids. There are a spread of Sn–Br bond distances ranging from 2.78–3.19 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Sn2+ atoms.